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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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<!-- 2022-06-03 Fri 13:40 -->
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<!-- 2022-06-11 Sat 08:59 -->
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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: 2022-06-03 Fri 13:40</p>
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||||
<p class="date">Created: 2022-06-11 Sat 08:59</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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</div>
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||||
</body>
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@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2022-06-03 Fri 13:40 -->
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<!-- 2022-06-11 Sat 08:59 -->
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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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@ -333,27 +333,27 @@ 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="#org8995bf2">1. Python</a>
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<li><a href="#orgbcb4a7b">1. Python</a>
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<ul>
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<li><a href="#org4308ffa">1.1. Check numerically that MOs are orthonormal</a></li>
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<li><a href="#org8501936">1.1. Check numerically that MOs are orthonormal</a></li>
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</ul>
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</li>
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<li><a href="#org8f55ba9">2. Fortran</a>
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<li><a href="#org7abe6a4">2. Fortran</a>
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<ul>
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<li><a href="#org423bcac">2.1. Checking errors</a></li>
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<li><a href="#org2708fa7">2.2. Computing an atomic orbital on a grid</a></li>
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<li><a href="#orgfda18bf">2.1. Checking errors</a></li>
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<li><a href="#orgaf56bfb">2.2. Computing an atomic orbital on a grid</a></li>
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</ul>
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</li>
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</ul>
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</div>
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</div>
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<div id="outline-container-org8995bf2" class="outline-2">
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<h2 id="org8995bf2"><span class="section-number-2">1</span> Python</h2>
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<div id="outline-container-orgbcb4a7b" class="outline-2">
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<h2 id="orgbcb4a7b"><span class="section-number-2">1</span> Python</h2>
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<div class="outline-text-2" id="text-1">
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</div>
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<div id="outline-container-org4308ffa" class="outline-3">
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<h3 id="org4308ffa"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
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<div id="outline-container-org8501936" class="outline-3">
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<h3 id="org8501936"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
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<div class="outline-text-3" id="text-1-1">
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<p>
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In this example, we will compute numerically the overlap
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@ -529,12 +529,12 @@ and finally we compute the overlap between all the MOs as
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</div>
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</div>
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<div id="outline-container-org8f55ba9" class="outline-2">
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<h2 id="org8f55ba9"><span class="section-number-2">2</span> Fortran</h2>
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<div id="outline-container-org7abe6a4" class="outline-2">
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<h2 id="org7abe6a4"><span class="section-number-2">2</span> Fortran</h2>
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<div class="outline-text-2" id="text-2">
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</div>
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<div id="outline-container-org423bcac" class="outline-3">
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<h3 id="org423bcac"><span class="section-number-3">2.1</span> Checking errors</h3>
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<div id="outline-container-orgfda18bf" class="outline-3">
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<h3 id="orgfda18bf"><span class="section-number-3">2.1</span> Checking errors</h3>
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<div class="outline-text-3" id="text-2-1">
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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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@ -543,7 +543,7 @@ 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="org4616f1e"><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="orge54482e"><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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@ -561,8 +561,8 @@ 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-org2708fa7" class="outline-3">
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<h3 id="org2708fa7"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
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<div id="outline-container-orgaf56bfb" class="outline-3">
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<h3 id="orgaf56bfb"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
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<div class="outline-text-3" id="text-2-2">
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<p>
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The following program, in Fortran, computes the values of an atomic
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@ -781,7 +781,7 @@ We finally print the value and Laplacian 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: 2022-06-03 Fri 13:40</p>
|
||||
<p class="date">Created: 2022-06-11 Sat 08:59</p>
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||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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||||
</div>
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||||
</body>
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||||
118
qmckl.html
118
qmckl.html
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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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<!-- 2022-06-03 Fri 13:40 -->
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<!-- 2022-06-11 Sat 08:59 -->
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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>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org3e6cca3">1. Installing QMCkl</a>
|
||||
<li><a href="#orgcbaf9a4">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org39461aa">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org439167b">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org73fffa9">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#orgc3094db">1.2. Installing from the source repository (for developers)</a></li>
|
||||
</ul>
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||||
</li>
|
||||
<li><a href="#org785434a">2. Using QMCkl</a></li>
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||||
<li><a href="#orga621127">3. Developing in QMCkl</a>
|
||||
<li><a href="#org14353b2">2. Using QMCkl</a></li>
|
||||
<li><a href="#org349f848">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#orgbf51c16">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgddf9ef0">3.2. Source code editing</a></li>
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||||
<li><a href="#orgb527e35">3.3. Choice of the programming language</a></li>
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<li><a href="#org6256d3f">3.4. Coding rules</a></li>
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<li><a href="#orge2165cf">3.5. Design of the library</a></li>
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||||
<li><a href="#orgb4187fb">3.6. Naming conventions</a></li>
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||||
<li><a href="#orga760c39">3.7. Application programming interface</a></li>
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||||
<li><a href="#org23b4d73">3.8. Global state</a></li>
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||||
<li><a href="#org24e3bf7">3.9. Headers</a></li>
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||||
<li><a href="#org7132801">3.10. Low-level functions</a></li>
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||||
<li><a href="#org18b4fb8">3.11. High-level functions</a></li>
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||||
<li><a href="#org9e80590">3.12. Numerical precision</a></li>
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||||
<li><a href="#org5d3cf7e">3.13. Algorithms</a></li>
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||||
<li><a href="#orgdfe28a2">3.1. Literate programming</a></li>
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<li><a href="#org9f9455f">3.2. Source code editing</a></li>
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||||
<li><a href="#org085811e">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#orgc56090a">3.4. Coding rules</a></li>
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||||
<li><a href="#orga4e701e">3.5. Design of the library</a></li>
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||||
<li><a href="#orga31b581">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org273665b">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org96d0c2a">3.8. Global state</a></li>
|
||||
<li><a href="#orgc98ea32">3.9. Headers</a></li>
|
||||
<li><a href="#orgd5ad722">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org7496c91">3.11. High-level functions</a></li>
|
||||
<li><a href="#org607fbc9">3.12. Numerical precision</a></li>
|
||||
<li><a href="#orgbe668af">3.13. Algorithms</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
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||||
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||||
<div id="outline-container-org3e6cca3" class="outline-2">
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||||
<h2 id="org3e6cca3"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-orgcbaf9a4" class="outline-2">
|
||||
<h2 id="orgcbaf9a4"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div class="outline-text-2" id="text-1">
|
||||
<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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||||
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||||
<div id="outline-container-org39461aa" class="outline-3">
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||||
<h3 id="org39461aa"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
|
||||
<div id="outline-container-org73fffa9" class="outline-3">
|
||||
<h3 id="org73fffa9"><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">
|
||||
<p>
|
||||
QMCkl is built with GNU Autotools, so the usual
|
||||
@ -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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||||
|
||||
<div id="outline-container-org439167b" class="outline-3">
|
||||
<h3 id="org439167b"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
|
||||
<div id="outline-container-orgc3094db" class="outline-3">
|
||||
<h3 id="orgc3094db"><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">
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||||
<p>
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||||
To compile from the source repository, additional dependencies are
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||||
@ -409,8 +409,8 @@ to be executed first.
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</div>
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</div>
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||||
<div id="outline-container-org785434a" class="outline-2">
|
||||
<h2 id="org785434a"><span class="section-number-2">2</span> Using QMCkl</h2>
|
||||
<div id="outline-container-org14353b2" class="outline-2">
|
||||
<h2 id="org14353b2"><span class="section-number-2">2</span> Using QMCkl</h2>
|
||||
<div class="outline-text-2" id="text-2">
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<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.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-orga621127" class="outline-2">
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<h2 id="orga621127"><span class="section-number-2">3</span> Developing in QMCkl</h2>
|
||||
<div id="outline-container-org349f848" class="outline-2">
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||||
<h2 id="org349f848"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div class="outline-text-2" id="text-3">
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</div>
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<div id="outline-container-orgbf51c16" class="outline-3">
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<h3 id="orgbf51c16"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div id="outline-container-orgdfe28a2" class="outline-3">
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<h3 id="orgdfe28a2"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div class="outline-text-3" id="text-3-1">
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<p>
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In a traditional source code, most of the lines of source files of a program
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@ -494,8 +494,8 @@ tarball contains the generated source code.
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</div>
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||||
</div>
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||||
<div id="outline-container-orgddf9ef0" class="outline-3">
|
||||
<h3 id="orgddf9ef0"><span class="section-number-3">3.2</span> Source code editing</h3>
|
||||
<div id="outline-container-org9f9455f" class="outline-3">
|
||||
<h3 id="org9f9455f"><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>.
|
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@ -526,8 +526,8 @@ org-mode.
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||||
</div>
|
||||
</div>
|
||||
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||||
<div id="outline-container-orgb527e35" class="outline-3">
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<h3 id="orgb527e35"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
|
||||
<div id="outline-container-org085811e" class="outline-3">
|
||||
<h3 id="org085811e"><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-org6256d3f" class="outline-3">
|
||||
<h3 id="org6256d3f"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-orgc56090a" class="outline-3">
|
||||
<h3 id="orgc56090a"><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-orge2165cf" class="outline-3">
|
||||
<h3 id="orge2165cf"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-orga4e701e" class="outline-3">
|
||||
<h3 id="orga4e701e"><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-orgb4187fb" class="outline-3">
|
||||
<h3 id="orgb4187fb"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-orga31b581" class="outline-3">
|
||||
<h3 id="orga31b581"><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-orga760c39" class="outline-3">
|
||||
<h3 id="orga760c39"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org273665b" class="outline-3">
|
||||
<h3 id="org273665b"><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-org23b4d73" class="outline-3">
|
||||
<h3 id="org23b4d73"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org96d0c2a" class="outline-3">
|
||||
<h3 id="org96d0c2a"><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="org556f6c0">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org38b0924">=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-org24e3bf7" class="outline-3">
|
||||
<h3 id="org24e3bf7"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-orgc98ea32" class="outline-3">
|
||||
<h3 id="orgc98ea32"><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-org7132801" class="outline-3">
|
||||
<h3 id="org7132801"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-orgd5ad722" class="outline-3">
|
||||
<h3 id="orgd5ad722"><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="#org556f6c0"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org38b0924"><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-org18b4fb8" class="outline-3">
|
||||
<h3 id="org18b4fb8"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org7496c91" class="outline-3">
|
||||
<h3 id="org7496c91"><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-org9e80590" class="outline-3">
|
||||
<h3 id="org9e80590"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org607fbc9" class="outline-3">
|
||||
<h3 id="org607fbc9"><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="#org556f6c0"><code>context</code></a> variable.
|
||||
specified in the <a href="#org38b0924"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -896,8 +896,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5d3cf7e" class="outline-3">
|
||||
<h3 id="org5d3cf7e"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-orgbe668af" class="outline-3">
|
||||
<h3 id="orgbe668af"><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: 2022-06-03 Fri 13:40</p>
|
||||
<p class="date">Created: 2022-06-11 Sat 08:59</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
212
qmckl_ao.html
212
qmckl_ao.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-06-03 Fri 13:40 -->
|
||||
<!-- 2022-06-11 Sat 08:59 -->
|
||||
<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>
|
||||
@ -333,61 +333,61 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgbecf71d">1. Introduction</a></li>
|
||||
<li><a href="#org9df8037">2. Context</a>
|
||||
<li><a href="#org8a96114">1. Introduction</a></li>
|
||||
<li><a href="#orge69e607">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org4eedeb6">2.1. Constant data</a>
|
||||
<li><a href="#org2f08dc2">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#orgd90d4fa">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org5dcd949">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org4744fc2">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org14bf1fe">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#orgc9c5aa9">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org40db8bd">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1c7a41a">2.1.2. Access functions</a>
|
||||
<li><a href="#org4c66fba">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgb0750c0">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org6e143ff">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org323bb02">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org3325ba2">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaaa82d7">2.2. Computed data</a>
|
||||
<li><a href="#org105221f">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org1804aab">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org7b3c645">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org28a9b07">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org88b9067">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgb53711f">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org0ecacd0">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc1684e3">3. Radial part</a>
|
||||
<li><a href="#orgec75885">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgf6ccb7b">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgd71a27e">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgdfbcae2">3.3. Computation of shells</a></li>
|
||||
<li><a href="#orgbe5ba09">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org34b6274">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org4722528">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf392263">4. Polynomial part</a>
|
||||
<li><a href="#orgf9dd79d">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org8de627b">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org1e846ed">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#orgb70d294">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org30c60f4">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org06ae533">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#orgd7ef792">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org630e9dc">5.1. Values only</a>
|
||||
<li><a href="#orgc60f545">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org0406e02">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org35b1491">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org58d3b45">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#orgca9de36">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#orga11b76e">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org62e899c">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org120278b">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#orga1b751f">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org266dc0a">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgb2018d3">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org82043e7">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#orgaabaeb0">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgc3ee9e5">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orge545759">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -396,8 +396,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbecf71d" class="outline-2">
|
||||
<h2 id="orgbecf71d"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org8a96114" class="outline-2">
|
||||
<h2 id="org8a96114"><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
|
||||
@ -450,19 +450,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9df8037" class="outline-2">
|
||||
<h2 id="org9df8037"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orge69e607" class="outline-2">
|
||||
<h2 id="orge69e607"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org4eedeb6" class="outline-3">
|
||||
<h3 id="org4eedeb6"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org2f08dc2" class="outline-3">
|
||||
<h3 id="org2f08dc2"><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="orgbf01586" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org762a138" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -636,7 +636,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org9250b62"><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="org7db43d2"><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>,
|
||||
@ -673,7 +673,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="orge40a37f"><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="orgdd85eec"><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>);
|
||||
|
||||
@ -711,17 +711,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd90d4fa" class="outline-4">
|
||||
<h4 id="orgd90d4fa"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org5dcd949" class="outline-4">
|
||||
<h4 id="org5dcd949"><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="#org9df8037">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orge69e607">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4744fc2" class="outline-5">
|
||||
<h5 id="org4744fc2"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-orgc9c5aa9" class="outline-5">
|
||||
<h5 id="orgc9c5aa9"><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
|
||||
@ -845,8 +845,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org14bf1fe" class="outline-5">
|
||||
<h5 id="org14bf1fe"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org40db8bd" class="outline-5">
|
||||
<h5 id="org40db8bd"><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>
|
||||
@ -1029,17 +1029,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1c7a41a" class="outline-4">
|
||||
<h4 id="org1c7a41a"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org4c66fba" class="outline-4">
|
||||
<h4 id="org4c66fba"><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="#org9df8037">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orge69e607">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb0750c0" class="outline-5">
|
||||
<h5 id="orgb0750c0"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org323bb02" class="outline-5">
|
||||
<h5 id="org323bb02"><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>
|
||||
@ -1161,8 +1161,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6e143ff" class="outline-5">
|
||||
<h5 id="org6e143ff"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org3325ba2" class="outline-5">
|
||||
<h5 id="org3325ba2"><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>
|
||||
@ -1346,8 +1346,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaaa82d7" class="outline-3">
|
||||
<h3 id="orgaaa82d7"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org105221f" class="outline-3">
|
||||
<h3 id="org105221f"><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:
|
||||
@ -1422,8 +1422,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1804aab" class="outline-4">
|
||||
<h4 id="org1804aab"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org88b9067" class="outline-4">
|
||||
<h4 id="org88b9067"><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
|
||||
@ -1437,8 +1437,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7b3c645" class="outline-4">
|
||||
<h4 id="org7b3c645"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-orgb53711f" class="outline-4">
|
||||
<h4 id="orgb53711f"><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:
|
||||
@ -1468,8 +1468,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org28a9b07" class="outline-4">
|
||||
<h4 id="org28a9b07"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-org0ecacd0" class="outline-4">
|
||||
<h4 id="org0ecacd0"><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>
|
||||
@ -1482,7 +1482,7 @@ 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="#orgd71a27e">3.2</a>.
|
||||
See section <a href="#org34b6274">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1495,7 +1495,7 @@ See section <a href="#orgd71a27e">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#orgdfbcae2">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org4722528">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1509,7 +1509,7 @@ evaluated at the current coordinates. See section <a href="#orgdfbcae2">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="#org06ae533">5</a>.
|
||||
See section <a href="#orgd7ef792">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1534,7 +1534,7 @@ Uses the given array to compute the VGL.
|
||||
|
||||
<p>
|
||||
Returns the array of values of the atomic orbitals evaluated at
|
||||
the current coordinates. See section <a href="#org06ae533">5</a>.
|
||||
the current coordinates. See section <a href="#orgd7ef792">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1553,12 +1553,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc1684e3" class="outline-2">
|
||||
<h2 id="orgc1684e3"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-orgec75885" class="outline-2">
|
||||
<h2 id="orgec75885"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgf6ccb7b" class="outline-3">
|
||||
<h3 id="orgf6ccb7b"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-orgbe5ba09" class="outline-3">
|
||||
<h3 id="orgbe5ba09"><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
|
||||
@ -1729,10 +1729,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd71a27e" class="outline-3">
|
||||
<h3 id="orgd71a27e"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org34b6274" class="outline-3">
|
||||
<h3 id="org34b6274"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="orgabdb350" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org52bb33c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1891,10 +1891,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdfbcae2" class="outline-3">
|
||||
<h3 id="orgdfbcae2"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org4722528" class="outline-3">
|
||||
<h3 id="org4722528"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="orgb86ed8b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6701390" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2146,8 +2146,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf392263" class="outline-2">
|
||||
<h2 id="orgf392263"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-orgf9dd79d" class="outline-2">
|
||||
<h2 id="orgf9dd79d"><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
|
||||
@ -2167,8 +2167,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8de627b" class="outline-3">
|
||||
<h3 id="org8de627b"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-orgb70d294" class="outline-3">
|
||||
<h3 id="orgb70d294"><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>
|
||||
@ -2180,7 +2180,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="org494b47a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc568afb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2318,8 +2318,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e846ed" class="outline-3">
|
||||
<h3 id="org1e846ed"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org30c60f4" class="outline-3">
|
||||
<h3 id="org30c60f4"><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 \(\mathbf{R}_i\)
|
||||
@ -2364,7 +2364,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org2514c8c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0bfed02" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3128,18 +3128,18 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org06ae533" class="outline-2">
|
||||
<h2 id="org06ae533"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orgd7ef792" class="outline-2">
|
||||
<h2 id="orgd7ef792"><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-org630e9dc" class="outline-3">
|
||||
<h3 id="org630e9dc"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-orgc60f545" class="outline-3">
|
||||
<h3 id="orgc60f545"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
</div>
|
||||
<div id="outline-container-org0406e02" class="outline-4">
|
||||
<h4 id="org0406e02"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-orgca9de36" class="outline-4">
|
||||
<h4 id="orgca9de36"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="org9840776" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org404d663" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3375,10 +3375,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org35b1491" class="outline-4">
|
||||
<h4 id="org35b1491"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-orga11b76e" class="outline-4">
|
||||
<h4 id="orga11b76e"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="orgd892939" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org93e35f7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3536,8 +3536,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org58d3b45" class="outline-4">
|
||||
<h4 id="org58d3b45"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org62e899c" class="outline-4">
|
||||
<h4 id="org62e899c"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_value_doc</span> (
|
||||
@ -3586,14 +3586,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org120278b" class="outline-3">
|
||||
<h3 id="org120278b"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-orga1b751f" class="outline-3">
|
||||
<h3 id="orga1b751f"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-5-2">
|
||||
</div>
|
||||
<div id="outline-container-org266dc0a" class="outline-4">
|
||||
<h4 id="org266dc0a"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-orgaabaeb0" class="outline-4">
|
||||
<h4 id="orgaabaeb0"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="orgf8ca443" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6103d20" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3858,10 +3858,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb2018d3" class="outline-4">
|
||||
<h4 id="orgb2018d3"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgc3ee9e5" class="outline-4">
|
||||
<h4 id="orgc3ee9e5"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org0046681" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge69092b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4020,8 +4020,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org82043e7" class="outline-4">
|
||||
<h4 id="org82043e7"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orge545759" class="outline-4">
|
||||
<h4 id="orge545759"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span> (
|
||||
@ -4073,7 +4073,7 @@ 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: 2022-06-03 Fri 13:40</p>
|
||||
<p class="date">Created: 2022-06-11 Sat 08:59</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>
|
||||
<!-- 2022-06-03 Fri 13:40 -->
|
||||
<!-- 2022-06-11 Sat 08:59 -->
|
||||
<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="#orga2cf1fd">-</a></li>
|
||||
<li><a href="#org88632d3">1. Data types</a>
|
||||
<li><a href="#orgb44cce9">-</a></li>
|
||||
<li><a href="#orgb77cd19">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#orgd66efc1">1.1. Vector</a></li>
|
||||
<li><a href="#org321125c">1.2. Matrix</a></li>
|
||||
<li><a href="#org770dd35">1.3. Tensor</a></li>
|
||||
<li><a href="#org4b5b7da">1.4. Reshaping</a>
|
||||
<li><a href="#orgab51062">1.1. Vector</a></li>
|
||||
<li><a href="#org77a3e1c">1.2. Matrix</a></li>
|
||||
<li><a href="#org9f1b4b5">1.3. Tensor</a></li>
|
||||
<li><a href="#org2a002c2">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#orgaab400d">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org5b7bc7a">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgc2c058b">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgef24d8b">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org526f402">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org6b778c7">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org04a2fff">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org50babe7">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgfef815c">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org84121f8">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org5274ed5">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgc194b3c">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1e62177">1.5. Access macros</a></li>
|
||||
<li><a href="#org5c82d16">1.6. Set all elements</a>
|
||||
<li><a href="#org55b8dc4">1.5. Access macros</a></li>
|
||||
<li><a href="#org761ec9e">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org87bb3f9">1.6.1. Vector</a></li>
|
||||
<li><a href="#org1cf651d">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org2819446">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org6a90bfc">1.6.1. Vector</a></li>
|
||||
<li><a href="#org3b9397f">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orga8ec53f">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga137b09">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org6108dd9">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org56e638f">2. Matrix operations</a>
|
||||
<li><a href="#orgd5ad397">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org0001a4d">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgacb1321">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org0c0ebaf">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org13d0be7">2.4. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#orgebf5315">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgf46235b">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org65ad25e">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org6916dbb">2.4. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga2cf1fd" class="outline-2">
|
||||
<h2 id="orga2cf1fd">-</h2>
|
||||
<div class="outline-text-2" id="text-orga2cf1fd">
|
||||
<div id="outline-container-orgb44cce9" class="outline-2">
|
||||
<h2 id="orgb44cce9">-</h2>
|
||||
<div class="outline-text-2" id="text-orgb44cce9">
|
||||
<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-org88632d3" class="outline-2">
|
||||
<h2 id="org88632d3"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-orgb77cd19" class="outline-2">
|
||||
<h2 id="orgb77cd19"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgd66efc1" class="outline-3">
|
||||
<h3 id="orgd66efc1"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-orgab51062" class="outline-3">
|
||||
<h3 id="orgab51062"><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-org321125c" class="outline-3">
|
||||
<h3 id="org321125c"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org77a3e1c" class="outline-3">
|
||||
<h3 id="org77a3e1c"><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-org770dd35" class="outline-3">
|
||||
<h3 id="org770dd35"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org9f1b4b5" class="outline-3">
|
||||
<h3 id="org9f1b4b5"><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-org4b5b7da" class="outline-3">
|
||||
<h3 id="org4b5b7da"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org2a002c2" class="outline-3">
|
||||
<h3 id="org2a002c2"><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-orgaab400d" class="outline-4">
|
||||
<h4 id="orgaab400d"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org04a2fff" class="outline-4">
|
||||
<h4 id="org04a2fff"><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-org5b7bc7a" class="outline-4">
|
||||
<h4 id="org5b7bc7a"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org50babe7" class="outline-4">
|
||||
<h4 id="org50babe7"><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-orgc2c058b" class="outline-4">
|
||||
<h4 id="orgc2c058b"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-orgfef815c" class="outline-4">
|
||||
<h4 id="orgfef815c"><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-orgef24d8b" class="outline-4">
|
||||
<h4 id="orgef24d8b"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org84121f8" class="outline-4">
|
||||
<h4 id="org84121f8"><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-org526f402" class="outline-4">
|
||||
<h4 id="org526f402"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org5274ed5" class="outline-4">
|
||||
<h4 id="org5274ed5"><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-org6b778c7" class="outline-4">
|
||||
<h4 id="org6b778c7"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-orgc194b3c" class="outline-4">
|
||||
<h4 id="orgc194b3c"><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-org1e62177" class="outline-3">
|
||||
<h3 id="org1e62177"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org55b8dc4" class="outline-3">
|
||||
<h3 id="org55b8dc4"><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-org5c82d16" class="outline-3">
|
||||
<h3 id="org5c82d16"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org761ec9e" class="outline-3">
|
||||
<h3 id="org761ec9e"><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-org87bb3f9" class="outline-4">
|
||||
<h4 id="org87bb3f9"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org6a90bfc" class="outline-4">
|
||||
<h4 id="org6a90bfc"><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-org1cf651d" class="outline-4">
|
||||
<h4 id="org1cf651d"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org3b9397f" class="outline-4">
|
||||
<h4 id="org3b9397f"><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-org2819446" class="outline-4">
|
||||
<h4 id="org2819446"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-orga8ec53f" class="outline-4">
|
||||
<h4 id="orga8ec53f"><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-orga137b09" class="outline-3">
|
||||
<h3 id="orga137b09"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org6108dd9" class="outline-3">
|
||||
<h3 id="org6108dd9"><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-org56e638f" class="outline-2">
|
||||
<h2 id="org56e638f"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-orgd5ad397" class="outline-2">
|
||||
<h2 id="orgd5ad397"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org0001a4d" class="outline-3">
|
||||
<h3 id="org0001a4d"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-orgebf5315" class="outline-3">
|
||||
<h3 id="orgebf5315"><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="orga995845" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0e8f001" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1006,8 +1006,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgacb1321" class="outline-3">
|
||||
<h3 id="orgacb1321"><span class="section-number-3">2.2</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-orgf46235b" class="outline-3">
|
||||
<h3 id="orgf46235b"><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="org7c10722" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0fa5f55" 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-org0c0ebaf" class="outline-3">
|
||||
<h3 id="org0c0ebaf"><span class="section-number-3">2.3</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org65ad25e" class="outline-3">
|
||||
<h3 id="org65ad25e"><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="org49ce568" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org25bb300" 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-org13d0be7" class="outline-3">
|
||||
<h3 id="org13d0be7"><span class="section-number-3">2.4</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org6916dbb" class="outline-3">
|
||||
<h3 id="org6916dbb"><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: 2022-06-03 Fri 13:40</p>
|
||||
<p class="date">Created: 2022-06-11 Sat 08:59</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>
|
||||
<!-- 2022-06-03 Fri 13:40 -->
|
||||
<!-- 2022-06-11 Sat 08:59 -->
|
||||
<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="#org30ee0b3">1. Context handling</a>
|
||||
<li><a href="#org680389e">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org6ac0fb3">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd28de7d">1.2. Creation</a></li>
|
||||
<li><a href="#org0989f13">1.3. Locking</a></li>
|
||||
<li><a href="#org501155d">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org7fd9964">1.5. Destroy</a></li>
|
||||
<li><a href="#org692fd34">1.1. Data structure</a></li>
|
||||
<li><a href="#org83440e0">1.2. Creation</a></li>
|
||||
<li><a href="#org2a15e97">1.3. Locking</a></li>
|
||||
<li><a href="#orgc68316c">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgd789bf4">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org30ee0b3" class="outline-2">
|
||||
<h2 id="org30ee0b3"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org680389e" class="outline-2">
|
||||
<h2 id="org680389e"><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="org0255f79"><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="org915b657"><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-org6ac0fb3" class="outline-3">
|
||||
<h3 id="org6ac0fb3"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org692fd34" class="outline-3">
|
||||
<h3 id="org692fd34"><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="#orgd28de7d"><code>qmckl_context_create</code></a> <a href="#org7fd9964"><code>qmckl_context_destroy</code></a> and <a href="#org501155d"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org83440e0"><code>qmckl_context_create</code></a> <a href="#orgd789bf4"><code>qmckl_context_destroy</code></a> and <a href="#orgc68316c"><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-orgd28de7d" class="outline-3">
|
||||
<h3 id="orgd28de7d"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org83440e0" class="outline-3">
|
||||
<h3 id="org83440e0"><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-org0989f13" class="outline-3">
|
||||
<h3 id="org0989f13"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org2a15e97" class="outline-3">
|
||||
<h3 id="org2a15e97"><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-org501155d" class="outline-3">
|
||||
<h3 id="org501155d"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-orgc68316c" class="outline-3">
|
||||
<h3 id="orgc68316c"><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-org7fd9964" class="outline-3">
|
||||
<h3 id="org7fd9964"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-orgd789bf4" class="outline-3">
|
||||
<h3 id="orgd789bf4"><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: 2022-06-03 Fri 13:40</p>
|
||||
<p class="date">Created: 2022-06-11 Sat 08:59</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>
|
||||
<!-- 2022-06-03 Fri 13:40 -->
|
||||
<!-- 2022-06-11 Sat 08:59 -->
|
||||
<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="#orgb03a426">1. Context</a>
|
||||
<li><a href="#org2df5798">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org21719d3">1.1. Data structure</a></li>
|
||||
<li><a href="#org12a95ae">1.2. Access functions</a></li>
|
||||
<li><a href="#orgbcd1ece">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org7097894">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgde8e6a5">1.5. Test</a></li>
|
||||
<li><a href="#org7ab47c2">1.1. Data structure</a></li>
|
||||
<li><a href="#org903a1fd">1.2. Access functions</a></li>
|
||||
<li><a href="#org301c82f">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org60c3539">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgb202aa1">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9cafe93">2. Computation</a>
|
||||
<li><a href="#orgb8e2023">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orge58522e">2.1. Determinant matrix</a>
|
||||
<li><a href="#org2a806f0">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orge747062">2.1.1. Get</a></li>
|
||||
<li><a href="#org88bb392">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgf1c1244">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgd83bc1f">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org51c3d48">2.1.5. Test</a></li>
|
||||
<li><a href="#org21b5684">2.1.1. Get</a></li>
|
||||
<li><a href="#orgc03224f">2.1.2. Provide</a></li>
|
||||
<li><a href="#org54dcb42">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orge7ff538">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgd89e752">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd8fe5ef">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org6280437">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orga41aee9">2.2.1. Get</a></li>
|
||||
<li><a href="#org0d44b86">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgcf66f81">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orga274f2d">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org8ce258b">2.2.1. Get</a></li>
|
||||
<li><a href="#orgac42d86">2.2.2. Provide</a></li>
|
||||
<li><a href="#org5b949cd">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org8e34883">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-orgb03a426" class="outline-2">
|
||||
<h2 id="orgb03a426"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org2df5798" class="outline-2">
|
||||
<h2 id="org2df5798"><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-org21719d3" class="outline-3">
|
||||
<h3 id="org21719d3"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org7ab47c2" class="outline-3">
|
||||
<h3 id="org7ab47c2"><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> {
|
||||
@ -598,8 +598,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org12a95ae" class="outline-3">
|
||||
<h3 id="org12a95ae"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org903a1fd" class="outline-3">
|
||||
<h3 id="org903a1fd"><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-orgbcd1ece" class="outline-3">
|
||||
<h3 id="orgbcd1ece"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org301c82f" class="outline-3">
|
||||
<h3 id="org301c82f"><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-org7097894" class="outline-3">
|
||||
<h3 id="org7097894"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org60c3539" class="outline-3">
|
||||
<h3 id="org60c3539"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-orgde8e6a5" class="outline-3">
|
||||
<h3 id="orgde8e6a5"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orgb202aa1" class="outline-3">
|
||||
<h3 id="orgb202aa1"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org9cafe93" class="outline-2">
|
||||
<h2 id="org9cafe93"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgb8e2023" class="outline-2">
|
||||
<h2 id="orgb8e2023"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orge58522e" class="outline-3">
|
||||
<h3 id="orge58522e"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org2a806f0" class="outline-3">
|
||||
<h3 id="org2a806f0"><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-orge747062" class="outline-4">
|
||||
<h4 id="orge747062"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org21b5684" class="outline-4">
|
||||
<h4 id="org21b5684"><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-org88bb392" class="outline-4">
|
||||
<h4 id="org88bb392"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgc03224f" class="outline-4">
|
||||
<h4 id="orgc03224f"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf1c1244" class="outline-4">
|
||||
<h4 id="orgf1c1244"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org54dcb42" class="outline-4">
|
||||
<h4 id="org54dcb42"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgd58f2b6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc3c7f2c" 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-orgd83bc1f" class="outline-4">
|
||||
<h4 id="orgd83bc1f"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orge7ff538" class="outline-4">
|
||||
<h4 id="orge7ff538"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org80e2a47" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge6358f1" 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-org51c3d48" class="outline-4">
|
||||
<h4 id="org51c3d48"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-orgd89e752" class="outline-4">
|
||||
<h4 id="orgd89e752"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd8fe5ef" class="outline-3">
|
||||
<h3 id="orgd8fe5ef"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org6280437" class="outline-3">
|
||||
<h3 id="org6280437"><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-orga41aee9" class="outline-4">
|
||||
<h4 id="orga41aee9"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org8ce258b" class="outline-4">
|
||||
<h4 id="org8ce258b"><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-org0d44b86" class="outline-4">
|
||||
<h4 id="org0d44b86"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgac42d86" class="outline-4">
|
||||
<h4 id="orgac42d86"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcf66f81" class="outline-4">
|
||||
<h4 id="orgcf66f81"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org5b949cd" class="outline-4">
|
||||
<h4 id="org5b949cd"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org2dade1b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf976d96" 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-orga274f2d" class="outline-4">
|
||||
<h4 id="orga274f2d"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org8e34883" class="outline-4">
|
||||
<h4 id="org8e34883"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orgb5f9952" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9c9bfcc" 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: 2022-06-03 Fri 13:40</p>
|
||||
<p class="date">Created: 2022-06-11 Sat 08:59</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>
|
||||
<!-- 2022-06-03 Fri 13:40 -->
|
||||
<!-- 2022-06-11 Sat 08:59 -->
|
||||
<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="#orga1b344b">1. Squared distance</a>
|
||||
<li><a href="#org1f1620d">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgdc3875f">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#orgd90f4f8">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgb8baca0">1.1.1. Performance</a></li>
|
||||
<li><a href="#org3ec4365">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4d4287f">2. Distance</a>
|
||||
<li><a href="#orgf995701">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgb7016ad">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org387b21b">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org4cc7920">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org4aebd0a">2.1.2. C header</a></li>
|
||||
<li><a href="#org100bc70">2.1.3. Source</a></li>
|
||||
<li><a href="#org8e8a9a8">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgc22776a">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb5a09d0">2.1.2. C header</a></li>
|
||||
<li><a href="#orgb78889e">2.1.3. Source</a></li>
|
||||
<li><a href="#org873649b">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3fb16c1">3. Rescaled Distance</a>
|
||||
<li><a href="#org6b0f096">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org54680bf">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org1fd652d">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#orge7692e6">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org8c2bcb6">3.1.2. C header</a></li>
|
||||
<li><a href="#org3fd9feb">3.1.3. Source</a></li>
|
||||
<li><a href="#org2fe58e2">3.1.4. Performance</a></li>
|
||||
<li><a href="#org23c16cb">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org7e3ccb8">3.1.2. C header</a></li>
|
||||
<li><a href="#orgd449ac1">3.1.3. Source</a></li>
|
||||
<li><a href="#org81a898f">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org19946be">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org1f36b5d">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org0184a2e">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#org58d27bb">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga1b344b" class="outline-2">
|
||||
<h2 id="orga1b344b"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org1f1620d" class="outline-2">
|
||||
<h2 id="org1f1620d"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgdc3875f" class="outline-3">
|
||||
<h3 id="orgdc3875f"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-orgd90f4f8" class="outline-3">
|
||||
<h3 id="orgd90f4f8"><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="org2e94411" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8bc6527" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -659,8 +659,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb8baca0" class="outline-4">
|
||||
<h4 id="orgb8baca0"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org3ec4365" class="outline-4">
|
||||
<h4 id="org3ec4365"><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-org4d4287f" class="outline-2">
|
||||
<h2 id="org4d4287f"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-orgf995701" class="outline-2">
|
||||
<h2 id="orgf995701"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgb7016ad" class="outline-3">
|
||||
<h3 id="orgb7016ad"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org387b21b" class="outline-3">
|
||||
<h3 id="org387b21b"><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="orgbc88c12" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1ed20fa" 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-org4cc7920" class="outline-4">
|
||||
<h4 id="org4cc7920"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgc22776a" class="outline-4">
|
||||
<h4 id="orgc22776a"><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-org4aebd0a" class="outline-4">
|
||||
<h4 id="org4aebd0a"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgb5a09d0" class="outline-4">
|
||||
<h4 id="orgb5a09d0"><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-org100bc70" class="outline-4">
|
||||
<h4 id="org100bc70"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgb78889e" class="outline-4">
|
||||
<h4 id="orgb78889e"><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-org8e8a9a8" class="outline-4">
|
||||
<h4 id="org8e8a9a8"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org873649b" class="outline-4">
|
||||
<h4 id="org873649b"><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-org3fb16c1" class="outline-2">
|
||||
<h2 id="org3fb16c1"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org6b0f096" class="outline-2">
|
||||
<h2 id="org6b0f096"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org54680bf" class="outline-3">
|
||||
<h3 id="org54680bf"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org1fd652d" class="outline-3">
|
||||
<h3 id="org1fd652d"><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="org9e2e456" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge7ede86" 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-orge7692e6" class="outline-4">
|
||||
<h4 id="orge7692e6"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org23c16cb" class="outline-4">
|
||||
<h4 id="org23c16cb"><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-org8c2bcb6" class="outline-4">
|
||||
<h4 id="org8c2bcb6"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org7e3ccb8" class="outline-4">
|
||||
<h4 id="org7e3ccb8"><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-org3fd9feb" class="outline-4">
|
||||
<h4 id="org3fd9feb"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgd449ac1" class="outline-4">
|
||||
<h4 id="orgd449ac1"><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-org2fe58e2" class="outline-4">
|
||||
<h4 id="org2fe58e2"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org81a898f" class="outline-4">
|
||||
<h4 id="org81a898f"><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-org19946be" class="outline-2">
|
||||
<h2 id="org19946be"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org1f36b5d" class="outline-2">
|
||||
<h2 id="org1f36b5d"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org0184a2e" class="outline-3">
|
||||
<h3 id="org0184a2e"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-org58d27bb" class="outline-3">
|
||||
<h3 id="org58d27bb"><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="org6eab4bd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org11c46bf" 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: 2022-06-03 Fri 13:40</p>
|
||||
<p class="date">Created: 2022-06-11 Sat 08:59</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>
|
||||
<!-- 2022-06-03 Fri 13:40 -->
|
||||
<!-- 2022-06-11 Sat 08:59 -->
|
||||
<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="#org14bc372">1. Context</a>
|
||||
<li><a href="#orgf90ddef">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orga0fcb47">1.1. Data structure</a></li>
|
||||
<li><a href="#org9520a76">1.2. Access functions</a>
|
||||
<li><a href="#org3aa0d97">1.1. Data structure</a></li>
|
||||
<li><a href="#org41d3280">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgeefcd9d">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#orgdded3fb">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org671857c">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org263da85">1.2.4. Electron coordinates</a></li>
|
||||
<li><a href="#org20a97d6">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org81180d8">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org1be89be">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#orgb2a3abb">1.2.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org73887ea">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgc9cd3f0">1.4. Test</a></li>
|
||||
<li><a href="#org7a27d56">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org7700ee5">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5344406">2. Computation</a>
|
||||
<li><a href="#org0371448">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org74b4d13">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org5a1c249">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org7657506">2.1.1. Get</a></li>
|
||||
<li><a href="#org1ee6e05">2.1.2. Compute</a></li>
|
||||
<li><a href="#org0c7387b">2.1.3. Test</a></li>
|
||||
<li><a href="#org3a21e04">2.1.1. Get</a></li>
|
||||
<li><a href="#org306a825">2.1.2. Compute</a></li>
|
||||
<li><a href="#org5773a1e">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb38a9d4">2.2. Electron-electron rescaled distances</a>
|
||||
<li><a href="#org0c01788">2.2. Electron-electron rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgfc52979">2.2.1. Get</a></li>
|
||||
<li><a href="#org2cc37c9">2.2.2. Compute</a></li>
|
||||
<li><a href="#org3f9abbf">2.2.3. Test</a></li>
|
||||
<li><a href="#org1f82d41">2.2.1. Get</a></li>
|
||||
<li><a href="#org3a68684">2.2.2. Compute</a></li>
|
||||
<li><a href="#org91e138a">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org232cdef">2.3. Electron-electron rescaled distance gradients and Laplacian with respect to electron coords</a>
|
||||
<li><a href="#org144009b">2.3. Electron-electron rescaled distance gradients and Laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org7583b5c">2.3.1. Get</a></li>
|
||||
<li><a href="#org4e206b9">2.3.2. Compute</a></li>
|
||||
<li><a href="#org9447b7f">2.3.3. Test</a></li>
|
||||
<li><a href="#org1ef58ab">2.3.1. Get</a></li>
|
||||
<li><a href="#org48f4dbf">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgd190f88">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge8829a1">2.4. Electron-electron potential</a>
|
||||
<li><a href="#orgfe93073">2.4. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org2a95514">2.4.1. Get</a></li>
|
||||
<li><a href="#org75158b0">2.4.2. Compute</a></li>
|
||||
<li><a href="#org59fcbba">2.4.3. Test</a></li>
|
||||
<li><a href="#org80208a3">2.4.1. Get</a></li>
|
||||
<li><a href="#org27f60fa">2.4.2. Compute</a></li>
|
||||
<li><a href="#orge568cc6">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7cb8afb">2.5. Electron-nucleus distances</a>
|
||||
<li><a href="#org06254ab">2.5. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgcbc1f48">2.5.1. Get</a></li>
|
||||
<li><a href="#org81835da">2.5.2. Compute</a></li>
|
||||
<li><a href="#org32b3507">2.5.3. Test</a></li>
|
||||
<li><a href="#orge331ef0">2.5.1. Get</a></li>
|
||||
<li><a href="#orge537c25">2.5.2. Compute</a></li>
|
||||
<li><a href="#orgc22b3cb">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf2e1ffe">2.6. Electron-nucleus rescaled distances</a>
|
||||
<li><a href="#orge0f56cc">2.6. Electron-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org74998c5">2.6.1. Get</a></li>
|
||||
<li><a href="#orgf84aebf">2.6.2. Compute</a></li>
|
||||
<li><a href="#orga4adcf5">2.6.3. Test</a></li>
|
||||
<li><a href="#org72094ed">2.6.1. Get</a></li>
|
||||
<li><a href="#orgd8cd5d4">2.6.2. Compute</a></li>
|
||||
<li><a href="#org605fbc1">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc2f33a0">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#org68abfcc">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#orgbc678bc">2.7.1. Get</a></li>
|
||||
<li><a href="#org09ea620">2.7.2. Compute</a></li>
|
||||
<li><a href="#org5ca21d7">2.7.3. Test</a></li>
|
||||
<li><a href="#org82b1102">2.7.1. Get</a></li>
|
||||
<li><a href="#org664b7e0">2.7.2. Compute</a></li>
|
||||
<li><a href="#orgaf2d224">2.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcb7179d">2.8. Electron-nucleus potential</a>
|
||||
<li><a href="#org8bd30be">2.8. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgf94ae1c">2.8.1. Get</a></li>
|
||||
<li><a href="#org78a6dca">2.8.2. Compute</a></li>
|
||||
<li><a href="#orgb3f46b9">2.8.3. Test</a></li>
|
||||
<li><a href="#org2659a27">2.8.1. Get</a></li>
|
||||
<li><a href="#org85a13b4">2.8.2. Compute</a></li>
|
||||
<li><a href="#org071aef6">2.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4b57d70">2.9. Generate initial coordinates</a></li>
|
||||
<li><a href="#org0deebda">2.9. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org14bc372" class="outline-2">
|
||||
<h2 id="org14bc372"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgf90ddef" class="outline-2">
|
||||
<h2 id="orgf90ddef"><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:
|
||||
@ -627,8 +627,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga0fcb47" class="outline-3">
|
||||
<h3 id="orga0fcb47"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org3aa0d97" class="outline-3">
|
||||
<h3 id="org3aa0d97"><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> {
|
||||
@ -707,8 +707,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9520a76" class="outline-3">
|
||||
<h3 id="org9520a76"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org41d3280" class="outline-3">
|
||||
<h3 id="org41d3280"><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-orgeefcd9d" class="outline-4">
|
||||
<h4 id="orgeefcd9d"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org20a97d6" class="outline-4">
|
||||
<h4 id="org20a97d6"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdded3fb" class="outline-4">
|
||||
<h4 id="orgdded3fb"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org81180d8" class="outline-4">
|
||||
<h4 id="org81180d8"><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-org671857c" class="outline-4">
|
||||
<h4 id="org671857c"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
<div id="outline-container-org1be89be" class="outline-4">
|
||||
<h4 id="org1be89be"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org263da85" class="outline-4">
|
||||
<h4 id="org263da85"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div id="outline-container-orgb2a3abb" class="outline-4">
|
||||
<h4 id="orgb2a3abb"><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-org73887ea" class="outline-3">
|
||||
<h3 id="org73887ea"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org7a27d56" class="outline-3">
|
||||
<h3 id="org7a27d56"><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-orgc9cd3f0" class="outline-3">
|
||||
<h3 id="orgc9cd3f0"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org7700ee5" class="outline-3">
|
||||
<h3 id="org7700ee5"><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-org5344406" class="outline-2">
|
||||
<h2 id="org5344406"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org0371448" class="outline-2">
|
||||
<h2 id="org0371448"><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-org74b4d13" class="outline-3">
|
||||
<h3 id="org74b4d13"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org5a1c249" class="outline-3">
|
||||
<h3 id="org5a1c249"><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-org7657506" class="outline-4">
|
||||
<h4 id="org7657506"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org3a21e04" class="outline-4">
|
||||
<h4 id="org3a21e04"><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-org1ee6e05" class="outline-4">
|
||||
<h4 id="org1ee6e05"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org306a825" class="outline-4">
|
||||
<h4 id="org306a825"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgf7b5e92" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org86ff57e" 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-org0c7387b" class="outline-4">
|
||||
<h4 id="org0c7387b"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org5773a1e" class="outline-4">
|
||||
<h4 id="org5773a1e"><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-orgb38a9d4" class="outline-3">
|
||||
<h3 id="orgb38a9d4"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div id="outline-container-org0c01788" class="outline-3">
|
||||
<h3 id="org0c01788"><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-orgfc52979" class="outline-4">
|
||||
<h4 id="orgfc52979"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org1f82d41" class="outline-4">
|
||||
<h4 id="org1f82d41"><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-org2cc37c9" class="outline-4">
|
||||
<h4 id="org2cc37c9"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org3a68684" class="outline-4">
|
||||
<h4 id="org3a68684"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org27370d8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge3b6656" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1308,8 +1308,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3f9abbf" class="outline-4">
|
||||
<h4 id="org3f9abbf"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org91e138a" class="outline-4">
|
||||
<h4 id="org91e138a"><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-org232cdef" class="outline-3">
|
||||
<h3 id="org232cdef"><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-org144009b" class="outline-3">
|
||||
<h3 id="org144009b"><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-org7583b5c" class="outline-4">
|
||||
<h4 id="org7583b5c"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org1ef58ab" class="outline-4">
|
||||
<h4 id="org1ef58ab"><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-org4e206b9" class="outline-4">
|
||||
<h4 id="org4e206b9"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org48f4dbf" class="outline-4">
|
||||
<h4 id="org48f4dbf"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org81deafd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org34e3550" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1482,8 +1482,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9447b7f" class="outline-4">
|
||||
<h4 id="org9447b7f"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgd190f88" class="outline-4">
|
||||
<h4 id="orgd190f88"><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-orge8829a1" class="outline-3">
|
||||
<h3 id="orge8829a1"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-orgfe93073" class="outline-3">
|
||||
<h3 id="orgfe93073"><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-org2a95514" class="outline-4">
|
||||
<h4 id="org2a95514"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org80208a3" class="outline-4">
|
||||
<h4 id="org80208a3"><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-org75158b0" class="outline-4">
|
||||
<h4 id="org75158b0"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org27f60fa" class="outline-4">
|
||||
<h4 id="org27f60fa"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org5ff6899" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org898ade1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1666,8 +1666,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org59fcbba" class="outline-4">
|
||||
<h4 id="org59fcbba"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orge568cc6" class="outline-4">
|
||||
<h4 id="orge568cc6"><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-org7cb8afb" class="outline-3">
|
||||
<h3 id="org7cb8afb"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org06254ab" class="outline-3">
|
||||
<h3 id="org06254ab"><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-orgcbc1f48" class="outline-4">
|
||||
<h4 id="orgcbc1f48"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-orge331ef0" class="outline-4">
|
||||
<h4 id="orge331ef0"><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-org81835da" class="outline-4">
|
||||
<h4 id="org81835da"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-orge537c25" class="outline-4">
|
||||
<h4 id="orge537c25"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="orgf808093" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgad8c17a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1821,8 +1821,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org32b3507" class="outline-4">
|
||||
<h4 id="org32b3507"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-orgc22b3cb" class="outline-4">
|
||||
<h4 id="orgc22b3cb"><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-orgf2e1ffe" class="outline-3">
|
||||
<h3 id="orgf2e1ffe"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-orge0f56cc" class="outline-3">
|
||||
<h3 id="orge0f56cc"><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-org74998c5" class="outline-4">
|
||||
<h4 id="org74998c5"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-org72094ed" class="outline-4">
|
||||
<h4 id="org72094ed"><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-orgf84aebf" class="outline-4">
|
||||
<h4 id="orgf84aebf"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd8cd5d4" class="outline-4">
|
||||
<h4 id="orgd8cd5d4"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="org0d9d17d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org048a675" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2043,8 +2043,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga4adcf5" class="outline-4">
|
||||
<h4 id="orga4adcf5"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-org605fbc1" class="outline-4">
|
||||
<h4 id="org605fbc1"><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-orgc2f33a0" class="outline-3">
|
||||
<h3 id="orgc2f33a0"><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-org68abfcc" class="outline-3">
|
||||
<h3 id="org68abfcc"><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-orgbc678bc" class="outline-4">
|
||||
<h4 id="orgbc678bc"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-org82b1102" class="outline-4">
|
||||
<h4 id="org82b1102"><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-org09ea620" class="outline-4">
|
||||
<h4 id="org09ea620"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-org664b7e0" class="outline-4">
|
||||
<h4 id="org664b7e0"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="org14aba8d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6e9455b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2259,8 +2259,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ca21d7" class="outline-4">
|
||||
<h4 id="org5ca21d7"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-orgaf2d224" class="outline-4">
|
||||
<h4 id="orgaf2d224"><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-orgcb7179d" class="outline-3">
|
||||
<h3 id="orgcb7179d"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org8bd30be" class="outline-3">
|
||||
<h3 id="org8bd30be"><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-orgf94ae1c" class="outline-4">
|
||||
<h4 id="orgf94ae1c"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-org2659a27" class="outline-4">
|
||||
<h4 id="org2659a27"><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-org78a6dca" class="outline-4">
|
||||
<h4 id="org78a6dca"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org85a13b4" class="outline-4">
|
||||
<h4 id="org85a13b4"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="org2955791" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org427bb42" 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-orgb3f46b9" class="outline-4">
|
||||
<h4 id="orgb3f46b9"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-org071aef6" class="outline-4">
|
||||
<h4 id="org071aef6"><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-org4b57d70" class="outline-3">
|
||||
<h3 id="org4b57d70"><span class="section-number-3">2.9</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org0deebda" class="outline-3">
|
||||
<h3 id="org0deebda"><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: 2022-06-03 Fri 13:40</p>
|
||||
<p class="date">Created: 2022-06-11 Sat 08:59</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>
|
||||
<!-- 2022-06-03 Fri 13:40 -->
|
||||
<!-- 2022-06-11 Sat 08:59 -->
|
||||
<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="#org9649c6a">-</a></li>
|
||||
<li><a href="#orgdf30490">1. Decoding errors</a></li>
|
||||
<li><a href="#org11c2815">2. Data structure in context</a></li>
|
||||
<li><a href="#org69a698a">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org8557e1e">4. Get the error</a></li>
|
||||
<li><a href="#org630eceb">5. Failing</a></li>
|
||||
<li><a href="#orgd3a0128">-</a></li>
|
||||
<li><a href="#org895efe4">1. Decoding errors</a></li>
|
||||
<li><a href="#org8f36021">2. Data structure in context</a></li>
|
||||
<li><a href="#org2ef1f3f">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgf640e88">4. Get the error</a></li>
|
||||
<li><a href="#orgaf02c3f">5. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9649c6a" class="outline-2">
|
||||
<h2 id="org9649c6a">-</h2>
|
||||
<div class="outline-text-2" id="text-org9649c6a">
|
||||
<div id="outline-container-orgd3a0128" class="outline-2">
|
||||
<h2 id="orgd3a0128">-</h2>
|
||||
<div class="outline-text-2" id="text-orgd3a0128">
|
||||
<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="org341b241"><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="org3a5ff7d"><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="org48a0f5f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfcdc88d" 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-orgdf30490" class="outline-2">
|
||||
<h2 id="orgdf30490"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org895efe4" class="outline-2">
|
||||
<h2 id="org895efe4"><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-org11c2815" class="outline-2">
|
||||
<h2 id="org11c2815"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org8f36021" class="outline-2">
|
||||
<h2 id="org8f36021"><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-org69a698a" class="outline-2">
|
||||
<h2 id="org69a698a"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org2ef1f3f" class="outline-2">
|
||||
<h2 id="org2ef1f3f"><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-org8557e1e" class="outline-2">
|
||||
<h2 id="org8557e1e"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-orgf640e88" class="outline-2">
|
||||
<h2 id="orgf640e88"><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-org630eceb" class="outline-2">
|
||||
<h2 id="org630eceb"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-orgaf02c3f" class="outline-2">
|
||||
<h2 id="orgaf02c3f"><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: 2022-06-03 Fri 13:40</p>
|
||||
<p class="date">Created: 2022-06-11 Sat 08:59</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>
|
||||
<!-- 2022-06-03 Fri 13:40 -->
|
||||
<!-- 2022-06-11 Sat 08:59 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Jastrow Factor</title>
|
||||
@ -333,105 +333,105 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orge793e64">1. Introduction</a></li>
|
||||
<li><a href="#orgfb44411">2. Context</a>
|
||||
<li><a href="#orgbdff114">1. Introduction</a></li>
|
||||
<li><a href="#org5a0875a">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orge5d0af4">2.1. Data structure</a></li>
|
||||
<li><a href="#orgb5d2c37">2.2. Access functions</a></li>
|
||||
<li><a href="#orgb2ac5de">2.3. Initialization functions</a></li>
|
||||
<li><a href="#org9525487">2.4. Test</a></li>
|
||||
<li><a href="#orgbf6c01f">2.1. Data structure</a></li>
|
||||
<li><a href="#orgf6c4daa">2.2. Access functions</a></li>
|
||||
<li><a href="#org65cc959">2.3. Initialization functions</a></li>
|
||||
<li><a href="#orgcf5403a">2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3a6e33a">3. Computation</a>
|
||||
<li><a href="#org2d71ba9">3. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org1967bd5">3.1. Asymptotic component for \(J_{ee}\)</a>
|
||||
<li><a href="#orga4b8dd3">3.1. Asymptotic component for \(J_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgc6cf23c">3.1.1. Get</a></li>
|
||||
<li><a href="#org3d5b195">3.1.2. Compute</a></li>
|
||||
<li><a href="#org3408e7e">3.1.3. Test</a></li>
|
||||
<li><a href="#orgee79ee5">3.1.1. Get</a></li>
|
||||
<li><a href="#orgad74546">3.1.2. Compute</a></li>
|
||||
<li><a href="#org1c3724a">3.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8ea3039">3.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<li><a href="#org7c4169b">3.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org14646e3">3.2.1. Get</a></li>
|
||||
<li><a href="#orgae8f530">3.2.2. Compute</a></li>
|
||||
<li><a href="#org20e904d">3.2.3. Test</a></li>
|
||||
<li><a href="#org325fdbc">3.2.1. Get</a></li>
|
||||
<li><a href="#org25f1763">3.2.2. Compute</a></li>
|
||||
<li><a href="#orgbb6f7ec">3.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org32be913">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<li><a href="#org684368a">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgae16df9">3.3.1. Get</a></li>
|
||||
<li><a href="#orgf2c2971">3.3.2. Compute</a></li>
|
||||
<li><a href="#orgd715c79">3.3.3. Test</a></li>
|
||||
<li><a href="#org9258363">3.3.1. Get</a></li>
|
||||
<li><a href="#orgf383362">3.3.2. Compute</a></li>
|
||||
<li><a href="#org1dc54c7">3.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8d81456">3.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<li><a href="#orga06cebb">3.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgfa94b99">3.4.1. Get</a></li>
|
||||
<li><a href="#orgeb3944e">3.4.2. Compute</a></li>
|
||||
<li><a href="#org54850c9">3.4.3. Test</a></li>
|
||||
<li><a href="#org5fb576d">3.4.1. Get</a></li>
|
||||
<li><a href="#orgf361504">3.4.2. Compute</a></li>
|
||||
<li><a href="#org69d7a0b">3.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga0775db">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<li><a href="#org4afc3b7">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org2482711">3.5.1. Get</a></li>
|
||||
<li><a href="#org229e347">3.5.2. Compute</a></li>
|
||||
<li><a href="#orgcef909e">3.5.3. Test</a></li>
|
||||
<li><a href="#org0cbcdd6">3.5.1. Get</a></li>
|
||||
<li><a href="#orgf0a0cc1">3.5.2. Compute</a></li>
|
||||
<li><a href="#org10a7153">3.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0e2e4cd">3.6. Electron-electron rescaled distances for each order</a>
|
||||
<li><a href="#orga73a101">3.6. Electron-electron rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#org9eed604">3.6.1. Get</a></li>
|
||||
<li><a href="#orgf2dd34e">3.6.2. Compute</a></li>
|
||||
<li><a href="#org74c7eeb">3.6.3. Test</a></li>
|
||||
<li><a href="#orgdec3cfe">3.6.1. Get</a></li>
|
||||
<li><a href="#org0109e51">3.6.2. Compute</a></li>
|
||||
<li><a href="#org091ceb7">3.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org47fa870">3.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#orgdee1858">3.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org9efbf9b">3.7.1. Get</a></li>
|
||||
<li><a href="#org072ddfe">3.7.2. Compute</a></li>
|
||||
<li><a href="#orgc9cfafd">3.7.3. Test</a></li>
|
||||
<li><a href="#orge08a598">3.7.1. Get</a></li>
|
||||
<li><a href="#org5182970">3.7.2. Compute</a></li>
|
||||
<li><a href="#org58da4db">3.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge8547d6">3.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<li><a href="#orgcae82f5">3.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#orgf79bbb7">3.8.1. Get</a></li>
|
||||
<li><a href="#org5533a3d">3.8.2. Compute</a></li>
|
||||
<li><a href="#orgca535cf">3.8.3. Test</a></li>
|
||||
<li><a href="#org3ce8e3f">3.8.1. Get</a></li>
|
||||
<li><a href="#org9a67702">3.8.2. Compute</a></li>
|
||||
<li><a href="#org5abd987">3.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org410f8bc">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#org52a52b1">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org51e2b3b">3.9.1. Get</a></li>
|
||||
<li><a href="#org6238499">3.9.2. Compute</a></li>
|
||||
<li><a href="#org421a2e5">3.9.3. Test</a></li>
|
||||
<li><a href="#org5e6027e">3.9.1. Get</a></li>
|
||||
<li><a href="#org79d3766">3.9.2. Compute</a></li>
|
||||
<li><a href="#org99ed5c6">3.9.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3ae96eb">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#orgf36df86">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orge421bef">3.10.1. Get</a></li>
|
||||
<li><a href="#orgc9bf9c0">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#orgf5bbd8b">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#orgc6eead7">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#orgb817bbd">3.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#org5486c87">3.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#org765220b">3.10.7. Test</a></li>
|
||||
<li><a href="#orgf6a9dc2">3.10.1. Get</a></li>
|
||||
<li><a href="#org38db52d">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#org14797cf">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#org0915fb1">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org3e190b4">3.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#org3ba8cb0">3.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#org6c881d8">3.10.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org799b8ca">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org317ffbd">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org524f76d">3.11.1. Get</a></li>
|
||||
<li><a href="#org71fd41a">3.11.2. Compute naive</a></li>
|
||||
<li><a href="#org69f471c">3.11.3. Compute</a></li>
|
||||
<li><a href="#org8cd5355">3.11.4. Test</a></li>
|
||||
<li><a href="#org8c7d3e1">3.11.1. Get</a></li>
|
||||
<li><a href="#org1869307">3.11.2. Compute naive</a></li>
|
||||
<li><a href="#org86b4796">3.11.3. Compute</a></li>
|
||||
<li><a href="#org2f3baf2">3.11.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf2d5cde">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<li><a href="#org21059e9">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<ul>
|
||||
<li><a href="#org76c98e3">3.12.1. Get</a></li>
|
||||
<li><a href="#org0f75e13">3.12.2. Compute Naive</a></li>
|
||||
<li><a href="#org8fd2288">3.12.3. Compute</a></li>
|
||||
<li><a href="#org4744177">3.12.4. Test</a></li>
|
||||
<li><a href="#orga4c4de3">3.12.1. Get</a></li>
|
||||
<li><a href="#org6a114e5">3.12.2. Compute Naive</a></li>
|
||||
<li><a href="#org48b4ab9">3.12.3. Compute</a></li>
|
||||
<li><a href="#orgcc76d78">3.12.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -440,8 +440,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge793e64" class="outline-2">
|
||||
<h2 id="orge793e64"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-orgbdff114" class="outline-2">
|
||||
<h2 id="orgbdff114"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The Jastrow factor depends on the electronic (\(\mathbf{r}\)) and
|
||||
@ -522,14 +522,14 @@ The terms \(J_{\text{ee}}^\infty\) and \(J_{\text{eN}}^\infty\) are shifts to en
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfb44411" class="outline-2">
|
||||
<h2 id="orgfb44411"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org5a0875a" class="outline-2">
|
||||
<h2 id="org5a0875a"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
</p>
|
||||
|
||||
<table id="org2f3fca6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8c95ffe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -589,7 +589,7 @@ The following data stored in the context:
|
||||
<td class="org-left"><code>type_nucl_vector</code></td>
|
||||
<td class="org-left"><code>int64_t[nucl_num]</code></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">IDs of types of Nucleii</td>
|
||||
<td class="org-left">IDs of types of Nuclei</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
@ -833,8 +833,8 @@ computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge5d0af4" class="outline-3">
|
||||
<h3 id="orge5d0af4"><span class="section-number-3">2.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgbf6c01f" class="outline-3">
|
||||
<h3 id="orgbf6c01f"><span class="section-number-3">2.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<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_jastrow_struct</span>{
|
||||
@ -925,8 +925,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb5d2c37" class="outline-3">
|
||||
<h3 id="orgb5d2c37"><span class="section-number-3">2.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgf6c4daa" class="outline-3">
|
||||
<h3 id="orgf6c4daa"><span class="section-number-3">2.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Along with these core functions, calculation of the jastrow factor
|
||||
@ -946,8 +946,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb2ac5de" class="outline-3">
|
||||
<h3 id="orgb2ac5de"><span class="section-number-3">2.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org65cc959" class="outline-3">
|
||||
<h3 id="org65cc959"><span class="section-number-3">2.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
To prepare for the Jastrow and its derivative, all the following functions need to be
|
||||
@ -972,8 +972,8 @@ are precontracted using BLAS LEVEL 3 operations for an optimal flop count.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9525487" class="outline-3">
|
||||
<h3 id="org9525487"><span class="section-number-3">2.4</span> Test</h3>
|
||||
<div id="outline-container-orgcf5403a" class="outline-3">
|
||||
<h3 id="orgcf5403a"><span class="section-number-3">2.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -1149,8 +1149,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3a6e33a" class="outline-2">
|
||||
<h2 id="org3a6e33a"><span class="section-number-2">3</span> Computation</h2>
|
||||
<div id="outline-container-org2d71ba9" class="outline-2">
|
||||
<h2 id="org2d71ba9"><span class="section-number-2">3</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -1163,8 +1163,8 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1967bd5" class="outline-3">
|
||||
<h3 id="org1967bd5"><span class="section-number-3">3.1</span> Asymptotic component for \(J_{ee}\)</h3>
|
||||
<div id="outline-container-orga4b8dd3" class="outline-3">
|
||||
<h3 id="orga4b8dd3"><span class="section-number-3">3.1</span> Asymptotic component for \(J_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
Calculate the asymptotic component <code>asymp_jasb</code> to be substracted from the final
|
||||
@ -1179,8 +1179,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc6cf23c" class="outline-4">
|
||||
<h4 id="orgc6cf23c"><span class="section-number-4">3.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgee79ee5" class="outline-4">
|
||||
<h4 id="orgee79ee5"><span class="section-number-4">3.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1192,10 +1192,10 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d5b195" class="outline-4">
|
||||
<h4 id="org3d5b195"><span class="section-number-4">3.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgad74546" class="outline-4">
|
||||
<h4 id="orgad74546"><span class="section-number-4">3.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="orgcc28cee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcc223aa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1331,8 +1331,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3408e7e" class="outline-4">
|
||||
<h4 id="org3408e7e"><span class="section-number-4">3.1.3</span> Test</h4>
|
||||
<div id="outline-container-org1c3724a" class="outline-4">
|
||||
<h4 id="org1c3724a"><span class="section-number-4">3.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<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>));
|
||||
@ -1383,8 +1383,8 @@ rc = qmckl_get_jastrow_asymp_jasb(context, asymp_jasb,2);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8ea3039" class="outline-3">
|
||||
<h3 id="org8ea3039"><span class="section-number-3">3.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div id="outline-container-org7c4169b" class="outline-3">
|
||||
<h3 id="org7c4169b"><span class="section-number-3">3.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_ee</code> using the <code>asymp_jasb</code>
|
||||
@ -1399,8 +1399,8 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org14646e3" class="outline-4">
|
||||
<h4 id="org14646e3"><span class="section-number-4">3.2.1</span> Get</h4>
|
||||
<div id="outline-container-org325fdbc" class="outline-4">
|
||||
<h4 id="org325fdbc"><span class="section-number-4">3.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1412,10 +1412,10 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgae8f530" class="outline-4">
|
||||
<h4 id="orgae8f530"><span class="section-number-4">3.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org25f1763" class="outline-4">
|
||||
<h4 id="org25f1763"><span class="section-number-4">3.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-2-2">
|
||||
<table id="org5ba1c7b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org21f89c4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1642,8 +1642,8 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org20e904d" class="outline-4">
|
||||
<h4 id="org20e904d"><span class="section-number-4">3.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgbb6f7ec" class="outline-4">
|
||||
<h4 id="orgbb6f7ec"><span class="section-number-4">3.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -1661,8 +1661,8 @@ rc = qmckl_get_jastrow_factor_ee(context, factor_ee, walk_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org32be913" class="outline-3">
|
||||
<h3 id="org32be913"><span class="section-number-3">3.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div id="outline-container-org684368a" class="outline-3">
|
||||
<h3 id="org684368a"><span class="section-number-3">3.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<p>
|
||||
Calculate the derivative of the <code>factor_ee</code> using the <code>ee_distance_rescaled</code> and
|
||||
@ -1677,8 +1677,8 @@ TODO: Add equation
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgae16df9" class="outline-4">
|
||||
<h4 id="orgae16df9"><span class="section-number-4">3.3.1</span> Get</h4>
|
||||
<div id="outline-container-org9258363" class="outline-4">
|
||||
<h4 id="org9258363"><span class="section-number-4">3.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1690,10 +1690,10 @@ TODO: Add equation
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf2c2971" class="outline-4">
|
||||
<h4 id="orgf2c2971"><span class="section-number-4">3.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf383362" class="outline-4">
|
||||
<h4 id="orgf383362"><span class="section-number-4">3.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-3-2">
|
||||
<table id="org0636e34" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb30988f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2055,8 +2055,8 @@ TODO: Add equation
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-orgd715c79" class="outline-4">
|
||||
<h4 id="orgd715c79"><span class="section-number-4">3.3.3</span> Test</h4>
|
||||
<div id="outline-container-org1dc54c7" class="outline-4">
|
||||
<h4 id="org1dc54c7"><span class="section-number-4">3.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -2077,8 +2077,8 @@ rc = qmckl_get_jastrow_factor_ee_deriv_e(context, &(factor_ee_deriv_e[0][0][
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d81456" class="outline-3">
|
||||
<h3 id="org8d81456"><span class="section-number-3">3.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div id="outline-container-orga06cebb" class="outline-3">
|
||||
<h3 id="orga06cebb"><span class="section-number-3">3.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-4">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_en</code> using the <code>aord_vector</code>
|
||||
@ -2093,8 +2093,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgfa94b99" class="outline-4">
|
||||
<h4 id="orgfa94b99"><span class="section-number-4">3.4.1</span> Get</h4>
|
||||
<div id="outline-container-org5fb576d" class="outline-4">
|
||||
<h4 id="org5fb576d"><span class="section-number-4">3.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -2106,10 +2106,10 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeb3944e" class="outline-4">
|
||||
<h4 id="orgeb3944e"><span class="section-number-4">3.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf361504" class="outline-4">
|
||||
<h4 id="orgf361504"><span class="section-number-4">3.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-4-2">
|
||||
<table id="org61979a7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgae74b9d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2362,8 +2362,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org54850c9" class="outline-4">
|
||||
<h4 id="org54850c9"><span class="section-number-4">3.4.3</span> Test</h4>
|
||||
<div id="outline-container-org69d7a0b" class="outline-4">
|
||||
<h4 id="org69d7a0b"><span class="section-number-4">3.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -2381,8 +2381,8 @@ rc = qmckl_get_jastrow_factor_en(context, factor_en,walk_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga0775db" class="outline-3">
|
||||
<h3 id="orga0775db"><span class="section-number-3">3.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div id="outline-container-org4afc3b7" class="outline-3">
|
||||
<h3 id="org4afc3b7"><span class="section-number-3">3.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_en_deriv_e</code> derivative
|
||||
@ -2395,8 +2395,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2482711" class="outline-4">
|
||||
<h4 id="org2482711"><span class="section-number-4">3.5.1</span> Get</h4>
|
||||
<div id="outline-container-org0cbcdd6" class="outline-4">
|
||||
<h4 id="org0cbcdd6"><span class="section-number-4">3.5.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -2408,10 +2408,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org229e347" class="outline-4">
|
||||
<h4 id="org229e347"><span class="section-number-4">3.5.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf0a0cc1" class="outline-4">
|
||||
<h4 id="orgf0a0cc1"><span class="section-number-4">3.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-5-2">
|
||||
<table id="orgda24bf1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf913695" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2616,8 +2616,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcef909e" class="outline-4">
|
||||
<h4 id="orgcef909e"><span class="section-number-4">3.5.3</span> Test</h4>
|
||||
<div id="outline-container-org10a7153" class="outline-4">
|
||||
<h4 id="org10a7153"><span class="section-number-4">3.5.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-5-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -2639,8 +2639,8 @@ rc = qmckl_get_jastrow_factor_en_deriv_e(context, &(factor_en_deriv_e[0][0][
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e2e4cd" class="outline-3">
|
||||
<h3 id="org0e2e4cd"><span class="section-number-3">3.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div id="outline-container-orga73a101" class="outline-3">
|
||||
<h3 id="orga73a101"><span class="section-number-3">3.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div class="outline-text-3" id="text-3-6">
|
||||
<p>
|
||||
<code>een_rescaled_e</code> stores the table of the rescaled distances between all
|
||||
@ -2658,8 +2658,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9eed604" class="outline-4">
|
||||
<h4 id="org9eed604"><span class="section-number-4">3.6.1</span> Get</h4>
|
||||
<div id="outline-container-orgdec3cfe" class="outline-4">
|
||||
<h4 id="orgdec3cfe"><span class="section-number-4">3.6.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -2671,10 +2671,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf2dd34e" class="outline-4">
|
||||
<h4 id="orgf2dd34e"><span class="section-number-4">3.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org0109e51" class="outline-4">
|
||||
<h4 id="org0109e51"><span class="section-number-4">3.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-6-2">
|
||||
<table id="org6385a65" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgddc44cb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3003,8 +3003,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org74c7eeb" class="outline-4">
|
||||
<h4 id="org74c7eeb"><span class="section-number-4">3.6.3</span> Test</h4>
|
||||
<div id="outline-container-org091ceb7" class="outline-4">
|
||||
<h4 id="org091ceb7"><span class="section-number-4">3.6.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-6-3">
|
||||
<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>));
|
||||
@ -3026,8 +3026,8 @@ rc = qmckl_get_jastrow_een_rescaled_e(context, &(een_rescaled_e[0][0][0][0])
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org47fa870" class="outline-3">
|
||||
<h3 id="org47fa870"><span class="section-number-3">3.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-orgdee1858" class="outline-3">
|
||||
<h3 id="orgdee1858"><span class="section-number-3">3.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div class="outline-text-3" id="text-3-7">
|
||||
<p>
|
||||
<code>een_rescaled_e_deriv_e</code> stores the table of the derivatives of the
|
||||
@ -3042,8 +3042,8 @@ TODO: write formulae
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org9efbf9b" class="outline-4">
|
||||
<h4 id="org9efbf9b"><span class="section-number-4">3.7.1</span> Get</h4>
|
||||
<div id="outline-container-orge08a598" class="outline-4">
|
||||
<h4 id="orge08a598"><span class="section-number-4">3.7.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-7-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -3055,10 +3055,10 @@ TODO: write formulae
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org072ddfe" class="outline-4">
|
||||
<h4 id="org072ddfe"><span class="section-number-4">3.7.2</span> Compute</h4>
|
||||
<div id="outline-container-org5182970" class="outline-4">
|
||||
<h4 id="org5182970"><span class="section-number-4">3.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-7-2">
|
||||
<table id="orgbb70e29" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org04d0029" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3236,8 +3236,8 @@ TODO: write formulae
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc9cfafd" class="outline-4">
|
||||
<h4 id="orgc9cfafd"><span class="section-number-4">3.7.3</span> Test</h4>
|
||||
<div id="outline-container-org58da4db" class="outline-4">
|
||||
<h4 id="org58da4db"><span class="section-number-4">3.7.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-7-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">//<span style="color: #b22222;">assert(qmckl_electron_provided(context));</span>
|
||||
@ -3259,8 +3259,8 @@ rc = qmckl_get_jastrow_een_rescaled_e_deriv_e(context,
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge8547d6" class="outline-3">
|
||||
<h3 id="orge8547d6"><span class="section-number-3">3.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div id="outline-container-orgcae82f5" class="outline-3">
|
||||
<h3 id="orgcae82f5"><span class="section-number-3">3.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
|
||||
<p>
|
||||
<code>een_rescaled_n</code> stores the table of the rescaled distances between
|
||||
@ -3278,8 +3278,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf79bbb7" class="outline-4">
|
||||
<h4 id="orgf79bbb7"><span class="section-number-4">3.8.1</span> Get</h4>
|
||||
<div id="outline-container-org3ce8e3f" class="outline-4">
|
||||
<h4 id="org3ce8e3f"><span class="section-number-4">3.8.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-8-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -3291,10 +3291,10 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5533a3d" class="outline-4">
|
||||
<h4 id="org5533a3d"><span class="section-number-4">3.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org9a67702" class="outline-4">
|
||||
<h4 id="org9a67702"><span class="section-number-4">3.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-8-2">
|
||||
<table id="orgccf94a5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3dc66c1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3511,8 +3511,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgca535cf" class="outline-4">
|
||||
<h4 id="orgca535cf"><span class="section-number-4">3.8.3</span> Test</h4>
|
||||
<div id="outline-container-org5abd987" class="outline-4">
|
||||
<h4 id="org5abd987"><span class="section-number-4">3.8.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-8-3">
|
||||
<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>));
|
||||
@ -3534,8 +3534,8 @@ rc = qmckl_get_jastrow_een_rescaled_n(context, &(een_rescaled_n[0][0][0][0])
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org410f8bc" class="outline-3">
|
||||
<h3 id="org410f8bc"><span class="section-number-3">3.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-org52a52b1" class="outline-3">
|
||||
<h3 id="org52a52b1"><span class="section-number-3">3.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
|
||||
<p>
|
||||
<code>een_rescaled_n_deriv_e</code> stores the table of the rescaled distances between
|
||||
@ -3544,8 +3544,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org51e2b3b" class="outline-4">
|
||||
<h4 id="org51e2b3b"><span class="section-number-4">3.9.1</span> Get</h4>
|
||||
<div id="outline-container-org5e6027e" class="outline-4">
|
||||
<h4 id="org5e6027e"><span class="section-number-4">3.9.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-9-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -3557,10 +3557,10 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6238499" class="outline-4">
|
||||
<h4 id="org6238499"><span class="section-number-4">3.9.2</span> Compute</h4>
|
||||
<div id="outline-container-org79d3766" class="outline-4">
|
||||
<h4 id="org79d3766"><span class="section-number-4">3.9.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-9-2">
|
||||
<table id="org7b81bd0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd85ba70" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3760,8 +3760,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org421a2e5" class="outline-4">
|
||||
<h4 id="org421a2e5"><span class="section-number-4">3.9.3</span> Test</h4>
|
||||
<div id="outline-container-org99ed5c6" class="outline-4">
|
||||
<h4 id="org99ed5c6"><span class="section-number-4">3.9.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-9-3">
|
||||
<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>));
|
||||
@ -3784,8 +3784,8 @@ rc = qmckl_get_jastrow_een_rescaled_n_deriv_e(context, &(een_rescaled_n_deri
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3ae96eb" class="outline-3">
|
||||
<h3 id="org3ae96eb"><span class="section-number-3">3.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-orgf36df86" class="outline-3">
|
||||
<h3 id="orgf36df86"><span class="section-number-3">3.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-10">
|
||||
<p>
|
||||
Prepare <code>cord_vect_full</code> and <code>lkpm_combined_index</code> tables required for the
|
||||
@ -3794,8 +3794,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge421bef" class="outline-4">
|
||||
<h4 id="orge421bef"><span class="section-number-4">3.10.1</span> Get</h4>
|
||||
<div id="outline-container-orgf6a9dc2" class="outline-4">
|
||||
<h4 id="orgf6a9dc2"><span class="section-number-4">3.10.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-10-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_dim_cord_vect</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">int64_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">dim_cord_vect</span>);
|
||||
@ -3808,10 +3808,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc9bf9c0" class="outline-4">
|
||||
<h4 id="orgc9bf9c0"><span class="section-number-4">3.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div id="outline-container-org38db52d" class="outline-4">
|
||||
<h4 id="org38db52d"><span class="section-number-4">3.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div class="outline-text-4" id="text-3-10-2">
|
||||
<table id="orga952eb2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2eabf23" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3939,10 +3939,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf5bbd8b" class="outline-4">
|
||||
<h4 id="orgf5bbd8b"><span class="section-number-4">3.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div id="outline-container-org14797cf" class="outline-4">
|
||||
<h4 id="org14797cf"><span class="section-number-4">3.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div class="outline-text-4" id="text-3-10-3">
|
||||
<table id="org60788a2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf968975" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4147,10 +4147,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-orgc6eead7" class="outline-4">
|
||||
<h4 id="orgc6eead7"><span class="section-number-4">3.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div id="outline-container-org0915fb1" class="outline-4">
|
||||
<h4 id="org0915fb1"><span class="section-number-4">3.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div class="outline-text-4" id="text-3-10-4">
|
||||
<table id="org5ec61ea" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org383f81c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4306,10 +4306,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb817bbd" class="outline-4">
|
||||
<h4 id="orgb817bbd"><span class="section-number-4">3.10.5</span> Compute tmp<sub>c</sub></h4>
|
||||
<div id="outline-container-org3e190b4" class="outline-4">
|
||||
<h4 id="org3e190b4"><span class="section-number-4">3.10.5</span> Compute tmp<sub>c</sub></h4>
|
||||
<div class="outline-text-4" id="text-3-10-5">
|
||||
<table id="orge0b7cd2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6429017" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4492,10 +4492,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org5486c87" class="outline-4">
|
||||
<h4 id="org5486c87"><span class="section-number-4">3.10.6</span> Compute dtmp<sub>c</sub></h4>
|
||||
<div id="outline-container-org3ba8cb0" class="outline-4">
|
||||
<h4 id="org3ba8cb0"><span class="section-number-4">3.10.6</span> Compute dtmp<sub>c</sub></h4>
|
||||
<div class="outline-text-4" id="text-3-10-6">
|
||||
<table id="org7b61a20" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5531c82" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4668,8 +4668,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org765220b" class="outline-4">
|
||||
<h4 id="org765220b"><span class="section-number-4">3.10.7</span> Test</h4>
|
||||
<div id="outline-container-org6c881d8" class="outline-4">
|
||||
<h4 id="org6c881d8"><span class="section-number-4">3.10.7</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-10-7">
|
||||
<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>));
|
||||
@ -4692,8 +4692,8 @@ printf(<span style="color: #8b2252;">"%e\n%e\n"</span>, tmp_c[0][1][0][0][0],0.2
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org799b8ca" class="outline-3">
|
||||
<h3 id="org799b8ca"><span class="section-number-3">3.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-org317ffbd" class="outline-3">
|
||||
<h3 id="org317ffbd"><span class="section-number-3">3.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-11">
|
||||
<p>
|
||||
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een</code>
|
||||
@ -4705,8 +4705,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org524f76d" class="outline-4">
|
||||
<h4 id="org524f76d"><span class="section-number-4">3.11.1</span> Get</h4>
|
||||
<div id="outline-container-org8c7d3e1" class="outline-4">
|
||||
<h4 id="org8c7d3e1"><span class="section-number-4">3.11.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-11-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -4718,10 +4718,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org71fd41a" class="outline-4">
|
||||
<h4 id="org71fd41a"><span class="section-number-4">3.11.2</span> Compute naive</h4>
|
||||
<div id="outline-container-org1869307" class="outline-4">
|
||||
<h4 id="org1869307"><span class="section-number-4">3.11.2</span> Compute naive</h4>
|
||||
<div class="outline-text-4" id="text-3-11-2">
|
||||
<table id="orgb6030e9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7d2e43c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4902,10 +4902,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org69f471c" class="outline-4">
|
||||
<h4 id="org69f471c"><span class="section-number-4">3.11.3</span> Compute</h4>
|
||||
<div id="outline-container-org86b4796" class="outline-4">
|
||||
<h4 id="org86b4796"><span class="section-number-4">3.11.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-11-3">
|
||||
<table id="orgc323733" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org986b888" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5079,8 +5079,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8cd5355" class="outline-4">
|
||||
<h4 id="org8cd5355"><span class="section-number-4">3.11.4</span> Test</h4>
|
||||
<div id="outline-container-org2f3baf2" class="outline-4">
|
||||
<h4 id="org2f3baf2"><span class="section-number-4">3.11.4</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-11-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -5097,8 +5097,8 @@ rc = qmckl_get_jastrow_factor_een(context, &(factor_een[0]),walk_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf2d5cde" class="outline-3">
|
||||
<h3 id="orgf2d5cde"><span class="section-number-3">3.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div id="outline-container-org21059e9" class="outline-3">
|
||||
<h3 id="org21059e9"><span class="section-number-3">3.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div class="outline-text-3" id="text-3-12">
|
||||
<p>
|
||||
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een_deriv_e</code>
|
||||
@ -5110,8 +5110,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org76c98e3" class="outline-4">
|
||||
<h4 id="org76c98e3"><span class="section-number-4">3.12.1</span> Get</h4>
|
||||
<div id="outline-container-orga4c4de3" class="outline-4">
|
||||
<h4 id="orga4c4de3"><span class="section-number-4">3.12.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-12-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -5123,10 +5123,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0f75e13" class="outline-4">
|
||||
<h4 id="org0f75e13"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
|
||||
<div id="outline-container-org6a114e5" class="outline-4">
|
||||
<h4 id="org6a114e5"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
|
||||
<div class="outline-text-4" id="text-3-12-2">
|
||||
<table id="org32eed35" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3b17011" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5340,10 +5340,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8fd2288" class="outline-4">
|
||||
<h4 id="org8fd2288"><span class="section-number-4">3.12.3</span> Compute</h4>
|
||||
<div id="outline-container-org48b4ab9" class="outline-4">
|
||||
<h4 id="org48b4ab9"><span class="section-number-4">3.12.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-12-3">
|
||||
<table id="org9dd32e4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org284115c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5551,8 +5551,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4744177" class="outline-4">
|
||||
<h4 id="org4744177"><span class="section-number-4">3.12.4</span> Test</h4>
|
||||
<div id="outline-container-orgcc76d78" class="outline-4">
|
||||
<h4 id="orgcc76d78"><span class="section-number-4">3.12.4</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-12-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -5571,7 +5571,7 @@ rc = qmckl_get_jastrow_factor_een_deriv_e(context, &(factor_een_deriv_e[0][0
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-06-03 Fri 13:40</p>
|
||||
<p class="date">Created: 2022-06-11 Sat 08:59</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>
|
||||
<!-- 2022-06-03 Fri 13:40 -->
|
||||
<!-- 2022-06-11 Sat 08:59 -->
|
||||
<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="#org0a25634">1. Context</a>
|
||||
<li><a href="#org2f84b94">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org0953d3f">1.1. Data structure</a></li>
|
||||
<li><a href="#org2491b08">1.1. Data structure</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd6ea484">2. Computation</a>
|
||||
<li><a href="#orga10a03b">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org40bb321">2.1. Kinetic energy</a>
|
||||
<li><a href="#org10730ae">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#orga131848">2.1.1. Get</a></li>
|
||||
<li><a href="#orgab872d8">2.1.2. Provide</a></li>
|
||||
<li><a href="#org6bbca29">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org9cc7c59">2.1.4. Test</a></li>
|
||||
<li><a href="#org95582da">2.1.1. Get</a></li>
|
||||
<li><a href="#org4e9f54f">2.1.2. Provide</a></li>
|
||||
<li><a href="#orga67f05f">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgfd6d08a">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7922f01">2.2. Potential energy</a>
|
||||
<li><a href="#orgb8dcd23">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgd1acbed">2.2.1. Get</a></li>
|
||||
<li><a href="#orgca76a2f">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgc098774">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgd4d44a1">2.2.4. Test</a></li>
|
||||
<li><a href="#orgbb55a7e">2.2.1. Get</a></li>
|
||||
<li><a href="#orge7471bb">2.2.2. Provide</a></li>
|
||||
<li><a href="#org2947cbd">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org0e15b76">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd6db5ea">2.3. Local energy</a>
|
||||
<li><a href="#orgdf9f75b">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orga9c4bfb">2.3.1. Get</a></li>
|
||||
<li><a href="#org3574b5b">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgb172ebb">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org8c164ff">2.3.4. Test</a></li>
|
||||
<li><a href="#org5e75ca7">2.3.1. Get</a></li>
|
||||
<li><a href="#orgae825ef">2.3.2. Provide</a></li>
|
||||
<li><a href="#org52cde02">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org3b023c1">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org80a26c1">2.4. Drift vector</a>
|
||||
<li><a href="#org7eec4ea">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org24ace26">2.4.1. Get</a></li>
|
||||
<li><a href="#orgf8c340d">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgeb3d553">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgbe585a2">2.4.4. Test</a></li>
|
||||
<li><a href="#org9076408">2.4.1. Get</a></li>
|
||||
<li><a href="#org72d7de7">2.4.2. Provide</a></li>
|
||||
<li><a href="#org5409bcc">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgc747712">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-org0a25634" class="outline-2">
|
||||
<h2 id="org0a25634"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org2f84b94" class="outline-2">
|
||||
<h2 id="org2f84b94"><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-org0953d3f" class="outline-3">
|
||||
<h3 id="org0953d3f"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org2491b08" class="outline-3">
|
||||
<h3 id="org2491b08"><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-orgd6ea484" class="outline-2">
|
||||
<h2 id="orgd6ea484"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orga10a03b" class="outline-2">
|
||||
<h2 id="orga10a03b"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org40bb321" class="outline-3">
|
||||
<h3 id="org40bb321"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org10730ae" class="outline-3">
|
||||
<h3 id="org10730ae"><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-orga131848" class="outline-4">
|
||||
<h4 id="orga131848"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org95582da" class="outline-4">
|
||||
<h4 id="org95582da"><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-orgab872d8" class="outline-4">
|
||||
<h4 id="orgab872d8"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org4e9f54f" class="outline-4">
|
||||
<h4 id="org4e9f54f"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6bbca29" class="outline-4">
|
||||
<h4 id="org6bbca29"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-orga67f05f" class="outline-4">
|
||||
<h4 id="orga67f05f"><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="org112afda" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org55afed7" 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-org9cc7c59" class="outline-4">
|
||||
<h4 id="org9cc7c59"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgfd6d08a" class="outline-4">
|
||||
<h4 id="orgfd6d08a"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org7922f01" class="outline-3">
|
||||
<h3 id="org7922f01"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-orgb8dcd23" class="outline-3">
|
||||
<h3 id="orgb8dcd23"><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-orgd1acbed" class="outline-4">
|
||||
<h4 id="orgd1acbed"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgbb55a7e" class="outline-4">
|
||||
<h4 id="orgbb55a7e"><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-orgca76a2f" class="outline-4">
|
||||
<h4 id="orgca76a2f"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orge7471bb" class="outline-4">
|
||||
<h4 id="orge7471bb"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc098774" class="outline-4">
|
||||
<h4 id="orgc098774"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org2947cbd" class="outline-4">
|
||||
<h4 id="org2947cbd"><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="orgef7437a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org936a813" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -949,12 +949,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd4d44a1" class="outline-4">
|
||||
<h4 id="orgd4d44a1"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org0e15b76" class="outline-4">
|
||||
<h4 id="org0e15b76"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgd6db5ea" class="outline-3">
|
||||
<h3 id="orgd6db5ea"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-orgdf9f75b" class="outline-3">
|
||||
<h3 id="orgdf9f75b"><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-orga9c4bfb" class="outline-4">
|
||||
<h4 id="orga9c4bfb"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org5e75ca7" class="outline-4">
|
||||
<h4 id="org5e75ca7"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_local_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">local_energy</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
@ -978,14 +978,14 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3574b5b" class="outline-4">
|
||||
<h4 id="org3574b5b"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgae825ef" class="outline-4">
|
||||
<h4 id="orgae825ef"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb172ebb" class="outline-4">
|
||||
<h4 id="orgb172ebb"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org52cde02" class="outline-4">
|
||||
<h4 id="org52cde02"><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="org23dcf86" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf8ce769" 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-org8c164ff" class="outline-4">
|
||||
<h4 id="org8c164ff"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org3b023c1" class="outline-4">
|
||||
<h4 id="org3b023c1"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org80a26c1" class="outline-3">
|
||||
<h3 id="org80a26c1"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org7eec4ea" class="outline-3">
|
||||
<h3 id="org7eec4ea"><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-org24ace26" class="outline-4">
|
||||
<h4 id="org24ace26"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org9076408" class="outline-4">
|
||||
<h4 id="org9076408"><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-orgf8c340d" class="outline-4">
|
||||
<h4 id="orgf8c340d"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org72d7de7" class="outline-4">
|
||||
<h4 id="org72d7de7"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeb3d553" class="outline-4">
|
||||
<h4 id="orgeb3d553"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org5409bcc" class="outline-4">
|
||||
<h4 id="org5409bcc"><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="orgc2327fe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8f64f76" 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-orgbe585a2" class="outline-4">
|
||||
<h4 id="orgbe585a2"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-orgc747712" class="outline-4">
|
||||
<h4 id="orgc747712"><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: 2022-06-03 Fri 13:40</p>
|
||||
<p class="date">Created: 2022-06-11 Sat 08:59</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>
|
||||
<!-- 2022-06-03 Fri 13:40 -->
|
||||
<!-- 2022-06-11 Sat 08:59 -->
|
||||
<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="#orgc74e6b4">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org38b46fc">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orge953cbf">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org79722a8">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org5670d4b">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgef564a6">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc74e6b4" class="outline-2">
|
||||
<h2 id="orgc74e6b4"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org79722a8" class="outline-2">
|
||||
<h2 id="org79722a8"><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-org38b46fc" class="outline-2">
|
||||
<h2 id="org38b46fc"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org5670d4b" class="outline-2">
|
||||
<h2 id="org5670d4b"><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-orge953cbf" class="outline-2">
|
||||
<h2 id="orge953cbf"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-orgef564a6" class="outline-2">
|
||||
<h2 id="orgef564a6"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Memory allocation inside the library should be done with
|
||||
@ -535,7 +535,7 @@ allocation and needs to be updated.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-06-03 Fri 13:40</p>
|
||||
<p class="date">Created: 2022-06-11 Sat 08:59</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
110
qmckl_mo.html
110
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>
|
||||
<!-- 2022-06-03 Fri 13:40 -->
|
||||
<!-- 2022-06-11 Sat 08:59 -->
|
||||
<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>
|
||||
@ -311,44 +311,44 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orge17b3a4">1. Context</a>
|
||||
<li><a href="#org761679a">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgbb0b1b8">1.1. Data structure</a></li>
|
||||
<li><a href="#orgbfbbc62">1.2. Access functions</a>
|
||||
<li><a href="#org48451ef">1.1. Data structure</a></li>
|
||||
<li><a href="#org9dde822">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org1fb35d7">1.2.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org415a0f1">1.2.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf0f1841">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgb7a059b">1.3. Initialization functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgad9e68e">2. Computation</a>
|
||||
<li><a href="#orgcd847f9">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgf18f058">2.1. Computation of MOs: values only</a>
|
||||
<li><a href="#org911bda7">2.1. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org1eb8d36">2.1.1. Get</a></li>
|
||||
<li><a href="#org2e75df3">2.1.2. Provide</a></li>
|
||||
<li><a href="#org2d51144">2.1.3. Compute</a></li>
|
||||
<li><a href="#orgee0c2b9">2.1.4. HPC version</a></li>
|
||||
<li><a href="#orgc2e9fc6">2.1.1. Get</a></li>
|
||||
<li><a href="#org98fa762">2.1.2. Provide</a></li>
|
||||
<li><a href="#org5831242">2.1.3. Compute</a></li>
|
||||
<li><a href="#org29f789d">2.1.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc0b0735">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org2817f7c">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org20bed09">2.2.1. Get</a></li>
|
||||
<li><a href="#orgb8cb3c8">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgeb6e532">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgd8b0d18">2.2.4. HPC version</a></li>
|
||||
<li><a href="#org9c841e5">2.2.1. Get</a></li>
|
||||
<li><a href="#org6bf9e0c">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgd237fd0">2.2.3. Compute</a></li>
|
||||
<li><a href="#org428a82d">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org16bd2ce">2.3. Test</a></li>
|
||||
<li><a href="#orge6eb175">2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge17b3a4" class="outline-2">
|
||||
<h2 id="orge17b3a4"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org761679a" class="outline-2">
|
||||
<h2 id="org761679a"><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:
|
||||
@ -428,8 +428,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbb0b1b8" class="outline-3">
|
||||
<h3 id="orgbb0b1b8"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org48451ef" class="outline-3">
|
||||
<h3 id="org48451ef"><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> {
|
||||
@ -481,8 +481,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbfbbc62" class="outline-3">
|
||||
<h3 id="orgbfbbc62"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org9dde822" class="outline-3">
|
||||
<h3 id="org9dde822"><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
|
||||
@ -495,8 +495,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1fb35d7" class="outline-4">
|
||||
<h4 id="org1fb35d7"><span class="section-number-4">1.2.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org415a0f1" class="outline-4">
|
||||
<h4 id="org415a0f1"><span class="section-number-4">1.2.1</span> Fortran interfaces</h4>
|
||||
<div class="outline-text-4" id="text-1-2-1">
|
||||
<p>
|
||||
interface
|
||||
@ -532,8 +532,8 @@ end interface
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf0f1841" class="outline-3">
|
||||
<h3 id="orgf0f1841"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgb7a059b" class="outline-3">
|
||||
<h3 id="orgb7a059b"><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
|
||||
@ -554,16 +554,16 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad9e68e" class="outline-2">
|
||||
<h2 id="orgad9e68e"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgcd847f9" class="outline-2">
|
||||
<h2 id="orgcd847f9"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgf18f058" class="outline-3">
|
||||
<h3 id="orgf18f058"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-org911bda7" class="outline-3">
|
||||
<h3 id="org911bda7"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
<div id="outline-container-org1eb8d36" class="outline-4">
|
||||
<h4 id="org1eb8d36"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgc2e9fc6" class="outline-4">
|
||||
<h4 id="orgc2e9fc6"><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>
|
||||
@ -587,14 +587,14 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2e75df3" class="outline-4">
|
||||
<h4 id="org2e75df3"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org98fa762" class="outline-4">
|
||||
<h4 id="org98fa762"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2d51144" class="outline-4">
|
||||
<h4 id="org2d51144"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-org5831242" class="outline-4">
|
||||
<h4 id="org5831242"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org28abb49" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org70e67da" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -768,8 +768,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgee0c2b9" class="outline-4">
|
||||
<h4 id="orgee0c2b9"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div id="outline-container-org29f789d" class="outline-4">
|
||||
<h4 id="org29f789d"><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
|
||||
@ -863,12 +863,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc0b0735" class="outline-3">
|
||||
<h3 id="orgc0b0735"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org2817f7c" class="outline-3">
|
||||
<h3 id="org2817f7c"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-org20bed09" class="outline-4">
|
||||
<h4 id="org20bed09"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org9c841e5" class="outline-4">
|
||||
<h4 id="org9c841e5"><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>
|
||||
@ -892,14 +892,14 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb8cb3c8" class="outline-4">
|
||||
<h4 id="orgb8cb3c8"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org6bf9e0c" class="outline-4">
|
||||
<h4 id="org6bf9e0c"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeb6e532" class="outline-4">
|
||||
<h4 id="orgeb6e532"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-orgd237fd0" class="outline-4">
|
||||
<h4 id="orgd237fd0"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgd1593e5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org82878d5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1081,8 +1081,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd8b0d18" class="outline-4">
|
||||
<h4 id="orgd8b0d18"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org428a82d" class="outline-4">
|
||||
<h4 id="org428a82d"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1229,14 +1229,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org16bd2ce" class="outline-3">
|
||||
<h3 id="org16bd2ce"><span class="section-number-3">2.3</span> Test</h3>
|
||||
<div id="outline-container-orge6eb175" class="outline-3">
|
||||
<h3 id="orge6eb175"><span class="section-number-3">2.3</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-06-03 Fri 13:40</p>
|
||||
<p class="date">Created: 2022-06-11 Sat 08:59</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>
|
||||
<!-- 2022-06-03 Fri 13:40 -->
|
||||
<!-- 2022-06-11 Sat 08:59 -->
|
||||
<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="#orge6b44eb">1. Context</a>
|
||||
<li><a href="#org011f422">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgc6fab0e">1.1. Data structure</a></li>
|
||||
<li><a href="#orgbff6685">1.2. Access functions</a></li>
|
||||
<li><a href="#orgb753150">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org9d66d34">1.4. Test</a></li>
|
||||
<li><a href="#org0137249">1.1. Data structure</a></li>
|
||||
<li><a href="#org852e026">1.2. Access functions</a></li>
|
||||
<li><a href="#org7dec2e3">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org4d5a3f7">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb4a9aa2">2. Computation</a>
|
||||
<li><a href="#org78c2052">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org3c260a9">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#orgaf8df5b">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org5967a8d">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd1ada87">2.1.2. Compute</a></li>
|
||||
<li><a href="#org4c1e48a">2.1.3. Test</a></li>
|
||||
<li><a href="#org01b4fc2">2.1.1. Get</a></li>
|
||||
<li><a href="#orgcb09776">2.1.2. Compute</a></li>
|
||||
<li><a href="#org6216042">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1561b33">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<li><a href="#org6a8d5fa">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org4befbc2">2.2.1. Get</a></li>
|
||||
<li><a href="#orga1ffa1c">2.2.2. Compute</a></li>
|
||||
<li><a href="#orge404616">2.2.3. Test</a></li>
|
||||
<li><a href="#orgccaca65">2.2.1. Get</a></li>
|
||||
<li><a href="#org9896a8a">2.2.2. Compute</a></li>
|
||||
<li><a href="#org1971e98">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0ce1cd1">2.3. Nuclear repulsion energy</a>
|
||||
<li><a href="#org2552a8e">2.3. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org43884b4">2.3.1. Get</a></li>
|
||||
<li><a href="#org0a36325">2.3.2. Compute</a></li>
|
||||
<li><a href="#org7ef578d">2.3.3. Test</a></li>
|
||||
<li><a href="#org5c3d88c">2.3.1. Get</a></li>
|
||||
<li><a href="#orgfa61e0d">2.3.2. Compute</a></li>
|
||||
<li><a href="#org90d5154">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-orge6b44eb" class="outline-2">
|
||||
<h2 id="orge6b44eb"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org011f422" class="outline-2">
|
||||
<h2 id="org011f422"><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-orgc6fab0e" class="outline-3">
|
||||
<h3 id="orgc6fab0e"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org0137249" class="outline-3">
|
||||
<h3 id="org0137249"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_nucleus_struct</span> {
|
||||
@ -545,8 +545,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbff6685" class="outline-3">
|
||||
<h3 id="orgbff6685"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org852e026" class="outline-3">
|
||||
<h3 id="org852e026"><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-orgb753150" class="outline-3">
|
||||
<h3 id="orgb753150"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org7dec2e3" class="outline-3">
|
||||
<h3 id="org7dec2e3"><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
|
||||
@ -618,8 +618,8 @@ Sets the rescale parameter for the nuclear distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9d66d34" class="outline-3">
|
||||
<h3 id="org9d66d34"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org4d5a3f7" class="outline-3">
|
||||
<h3 id="org4d5a3f7"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucl_charge</span> = chbrclf_charge;
|
||||
@ -702,8 +702,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, chbrclf_nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb4a9aa2" class="outline-2">
|
||||
<h2 id="orgb4a9aa2"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org78c2052" class="outline-2">
|
||||
<h2 id="org78c2052"><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
|
||||
@ -716,12 +716,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3c260a9" class="outline-3">
|
||||
<h3 id="org3c260a9"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-orgaf8df5b" class="outline-3">
|
||||
<h3 id="orgaf8df5b"><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-org5967a8d" class="outline-4">
|
||||
<h4 id="org5967a8d"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org01b4fc2" class="outline-4">
|
||||
<h4 id="org01b4fc2"><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>
|
||||
@ -733,10 +733,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd1ada87" class="outline-4">
|
||||
<h4 id="orgd1ada87"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgcb09776" class="outline-4">
|
||||
<h4 id="orgcb09776"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgc85fcb6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge233b98" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -814,8 +814,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c1e48a" class="outline-4">
|
||||
<h4 id="org4c1e48a"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org6216042" class="outline-4">
|
||||
<h4 id="org6216042"><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>*/
|
||||
@ -834,12 +834,12 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1561b33" class="outline-3">
|
||||
<h3 id="org1561b33"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org6a8d5fa" class="outline-3">
|
||||
<h3 id="org6a8d5fa"><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-org4befbc2" class="outline-4">
|
||||
<h4 id="org4befbc2"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgccaca65" class="outline-4">
|
||||
<h4 id="orgccaca65"><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>
|
||||
@ -851,10 +851,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga1ffa1c" class="outline-4">
|
||||
<h4 id="orga1ffa1c"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org9896a8a" class="outline-4">
|
||||
<h4 id="org9896a8a"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgfdb51de" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org55ffc78" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -933,8 +933,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge404616" class="outline-4">
|
||||
<h4 id="orge404616"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org1971e98" class="outline-4">
|
||||
<h4 id="org1971e98"><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>*/
|
||||
@ -954,8 +954,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0ce1cd1" class="outline-3">
|
||||
<h3 id="org0ce1cd1"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org2552a8e" class="outline-3">
|
||||
<h3 id="org2552a8e"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
\[
|
||||
@ -964,8 +964,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org43884b4" class="outline-4">
|
||||
<h4 id="org43884b4"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org5c3d88c" class="outline-4">
|
||||
<h4 id="org5c3d88c"><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>);
|
||||
@ -974,10 +974,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a36325" class="outline-4">
|
||||
<h4 id="org0a36325"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgfa61e0d" class="outline-4">
|
||||
<h4 id="orgfa61e0d"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orgcadbfe4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbb43912" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1067,8 +1067,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7ef578d" class="outline-4">
|
||||
<h4 id="org7ef578d"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org90d5154" class="outline-4">
|
||||
<h4 id="org90d5154"><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>*/
|
||||
@ -1088,7 +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: 2022-06-03 Fri 13:40</p>
|
||||
<p class="date">Created: 2022-06-11 Sat 08:59</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>
|
||||
<!-- 2022-06-03 Fri 13:40 -->
|
||||
<!-- 2022-06-11 Sat 08:59 -->
|
||||
<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="#org8ae978d">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgb8e005b">2. Precision</a></li>
|
||||
<li><a href="#org7643b81">3. Range</a></li>
|
||||
<li><a href="#orgc66a128">4. Helper functions</a></li>
|
||||
<li><a href="#orgd8886ab">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orga20ad5b">2. Precision</a></li>
|
||||
<li><a href="#org06aac1b">3. Range</a></li>
|
||||
<li><a href="#org16a48e9">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8ae978d" class="outline-2">
|
||||
<h2 id="org8ae978d"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orgd8886ab" class="outline-2">
|
||||
<h2 id="orgd8886ab"><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="org06f76b5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org19f3aed" 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-orgb8e005b" class="outline-2">
|
||||
<h2 id="orgb8e005b"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orga20ad5b" class="outline-2">
|
||||
<h2 id="orga20ad5b"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
<code>qmckl_context_set_numprec_precision</code> modifies the parameter for the
|
||||
@ -485,8 +485,8 @@ numerical precision in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7643b81" class="outline-2">
|
||||
<h2 id="org7643b81"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org06aac1b" class="outline-2">
|
||||
<h2 id="org06aac1b"><span class="section-number-2">3</span> Range</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
<code>qmckl_set_numprec_range</code> modifies the parameter for the numerical
|
||||
@ -561,8 +561,8 @@ range in a given context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc66a128" class="outline-2">
|
||||
<h2 id="orgc66a128"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org16a48e9" class="outline-2">
|
||||
<h2 id="org16a48e9"><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: 2022-06-03 Fri 13:40</p>
|
||||
<p class="date">Created: 2022-06-11 Sat 08:59</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>
|
||||
<!-- 2022-06-03 Fri 13:40 -->
|
||||
<!-- 2022-06-11 Sat 08:59 -->
|
||||
<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="#orgbc3ec12">1. Context</a>
|
||||
<li><a href="#org41e0755">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgc687904">1.1. Data structure</a></li>
|
||||
<li><a href="#org11768dc">1.2. Access functions</a>
|
||||
<li><a href="#org7e7ce96">1.1. Data structure</a></li>
|
||||
<li><a href="#org4823984">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org9e38eca">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org13fea0c">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org407d943">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org356ad02">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org07f4afc">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgc2b3bd9">1.4. Test</a></li>
|
||||
<li><a href="#org7fdd058">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orga1ac03b">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbc3ec12" class="outline-2">
|
||||
<h2 id="orgbc3ec12"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org41e0755" class="outline-2">
|
||||
<h2 id="org41e0755"><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:
|
||||
@ -401,8 +401,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc687904" class="outline-3">
|
||||
<h3 id="orgc687904"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org7e7ce96" class="outline-3">
|
||||
<h3 id="org7e7ce96"><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> {
|
||||
@ -438,8 +438,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org11768dc" class="outline-3">
|
||||
<h3 id="org11768dc"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org4823984" class="outline-3">
|
||||
<h3 id="org4823984"><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-org9e38eca" class="outline-4">
|
||||
<h4 id="org9e38eca"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org407d943" class="outline-4">
|
||||
<h4 id="org407d943"><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-org13fea0c" class="outline-4">
|
||||
<h4 id="org13fea0c"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org356ad02" class="outline-4">
|
||||
<h4 id="org356ad02"><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-org07f4afc" class="outline-3">
|
||||
<h3 id="org07f4afc"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org7fdd058" class="outline-3">
|
||||
<h3 id="org7fdd058"><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
|
||||
@ -636,8 +636,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgc2b3bd9" class="outline-3">
|
||||
<h3 id="orgc2b3bd9"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orga1ac03b" class="outline-3">
|
||||
<h3 id="orga1ac03b"><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>*/
|
||||
@ -696,7 +696,7 @@ 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: 2022-06-03 Fri 13:40</p>
|
||||
<p class="date">Created: 2022-06-11 Sat 08:59</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>
|
||||
<!-- 2022-06-03 Fri 13:40 -->
|
||||
<!-- 2022-06-11 Sat 08:59 -->
|
||||
<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="#org713e656">1. Headers</a></li>
|
||||
<li><a href="#orgebc9915">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#orgee28d6b">1. Headers</a></li>
|
||||
<li><a href="#orgc1c7d90">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#orgf0889ca">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#org983a177">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#org66568bb">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb0d3755">2.1.2. C header</a></li>
|
||||
<li><a href="#org1abd38c">2.1.3. C source</a></li>
|
||||
<li><a href="#orgb4be39d">2.1.4. Performance</a></li>
|
||||
<li><a href="#org42d9581">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd9a34ef">2.1.2. C header</a></li>
|
||||
<li><a href="#orgb15114c">2.1.3. C source</a></li>
|
||||
<li><a href="#orgda0fa56">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org783264c">3. Woodbury 2x2</a>
|
||||
<li><a href="#org2fc59a7">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org8b6796c">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#orgd482857">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org09f1560">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org9551504">3.1.2. C header</a></li>
|
||||
<li><a href="#orga2895cf">3.1.3. C source</a></li>
|
||||
<li><a href="#org7783100">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgc829451">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgec308be">3.1.2. C header</a></li>
|
||||
<li><a href="#org0a21c83">3.1.3. C source</a></li>
|
||||
<li><a href="#org77c926d">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org74d5258">4. Woodbury 3x3</a>
|
||||
<li><a href="#orgf9d8cf1">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org4113a70">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#org0e336b0">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org2b2ab70">4.1.1. Requirements</a></li>
|
||||
<li><a href="#orgff87c2e">4.1.2. C header</a></li>
|
||||
<li><a href="#org50852f4">4.1.3. C source</a></li>
|
||||
<li><a href="#org6582d9b">4.1.4. Performance…</a></li>
|
||||
<li><a href="#org8067c7c">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org9d758d4">4.1.2. C header</a></li>
|
||||
<li><a href="#org64458d5">4.1.3. C source</a></li>
|
||||
<li><a href="#org4f9adfd">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5becd8d">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#org2c7454b">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orge180c00">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#org6e829be">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org8dd8036">5.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf50e798">5.1.2. C header</a></li>
|
||||
<li><a href="#org1b2d555">5.1.3. C source</a></li>
|
||||
<li><a href="#org5caf61f">5.1.4. Performance…</a></li>
|
||||
<li><a href="#orgd721659">5.1.1. Requirements</a></li>
|
||||
<li><a href="#orgaabfe17">5.1.2. C header</a></li>
|
||||
<li><a href="#org950507f">5.1.3. C source</a></li>
|
||||
<li><a href="#orgf772b3c">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb0b9754">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#org3690911">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orgec8a850">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#orge20dbea">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#org05d63bf">6.1.1. Requirements</a></li>
|
||||
<li><a href="#orgdb5673b">6.1.2. C header</a></li>
|
||||
<li><a href="#org68759aa">6.1.3. C source</a></li>
|
||||
<li><a href="#orgf42b721">6.1.4. Performance…</a></li>
|
||||
<li><a href="#org0a163b4">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org73c3b30">6.1.2. C header</a></li>
|
||||
<li><a href="#orgf6cd735">6.1.3. C source</a></li>
|
||||
<li><a href="#orgdc28ecf">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3a9c695">7. Helper Functions</a>
|
||||
<li><a href="#org3d2bdf6">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#org455a8ea">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#org89bfb8d">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org8514cae">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org10dfbd1">7.1.2. C header</a></li>
|
||||
<li><a href="#org9b74de5">7.1.3. C source</a></li>
|
||||
<li><a href="#orgab339aa">7.1.4. Performance</a></li>
|
||||
<li><a href="#orgc65cff2">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org684cb03">7.1.2. C header</a></li>
|
||||
<li><a href="#org0d0007f">7.1.3. C source</a></li>
|
||||
<li><a href="#org200b56c">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org038ff95">8. End of files</a></li>
|
||||
<li><a href="#org9e3d57b">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org713e656" class="outline-2">
|
||||
<h2 id="org713e656"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-orgee28d6b" class="outline-2">
|
||||
<h2 id="orgee28d6b"><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-orgebc9915" class="outline-2">
|
||||
<h2 id="orgebc9915"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-orgc1c7d90" class="outline-2">
|
||||
<h2 id="orgc1c7d90"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgf0889ca" class="outline-3">
|
||||
<h3 id="orgf0889ca"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-org983a177" class="outline-3">
|
||||
<h3 id="org983a177"><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="org31de504" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcbe05d1" 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-org66568bb" class="outline-4">
|
||||
<h4 id="org66568bb"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org42d9581" class="outline-4">
|
||||
<h4 id="org42d9581"><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-orgb0d3755" class="outline-4">
|
||||
<h4 id="orgb0d3755"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgd9a34ef" class="outline-4">
|
||||
<h4 id="orgd9a34ef"><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-org1abd38c" class="outline-4">
|
||||
<h4 id="org1abd38c"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgb15114c" class="outline-4">
|
||||
<h4 id="orgb15114c"><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-orgb4be39d" class="outline-4">
|
||||
<h4 id="orgb4be39d"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgda0fa56" class="outline-4">
|
||||
<h4 id="orgda0fa56"><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-org783264c" class="outline-2">
|
||||
<h2 id="org783264c"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org2fc59a7" class="outline-2">
|
||||
<h2 id="org2fc59a7"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org8b6796c" class="outline-3">
|
||||
<h3 id="org8b6796c"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-orgd482857" class="outline-3">
|
||||
<h3 id="orgd482857"><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="org5e72074" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbdb5819" 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-org09f1560" class="outline-4">
|
||||
<h4 id="org09f1560"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgc829451" class="outline-4">
|
||||
<h4 id="orgc829451"><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-org9551504" class="outline-4">
|
||||
<h4 id="org9551504"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgec308be" class="outline-4">
|
||||
<h4 id="orgec308be"><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-orga2895cf" class="outline-4">
|
||||
<h4 id="orga2895cf"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-org0a21c83" class="outline-4">
|
||||
<h4 id="org0a21c83"><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-org7783100" class="outline-4">
|
||||
<h4 id="org7783100"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org77c926d" class="outline-4">
|
||||
<h4 id="org77c926d"><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-org74d5258" class="outline-2">
|
||||
<h2 id="org74d5258"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-orgf9d8cf1" class="outline-2">
|
||||
<h2 id="orgf9d8cf1"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org4113a70" class="outline-3">
|
||||
<h3 id="org4113a70"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-org0e336b0" class="outline-3">
|
||||
<h3 id="org0e336b0"><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="orgcca7225" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc4d2272" 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-org2b2ab70" class="outline-4">
|
||||
<h4 id="org2b2ab70"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org8067c7c" class="outline-4">
|
||||
<h4 id="org8067c7c"><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-orgff87c2e" class="outline-4">
|
||||
<h4 id="orgff87c2e"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org9d758d4" class="outline-4">
|
||||
<h4 id="org9d758d4"><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-org50852f4" class="outline-4">
|
||||
<h4 id="org50852f4"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-org64458d5" class="outline-4">
|
||||
<h4 id="org64458d5"><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-org6582d9b" class="outline-4">
|
||||
<h4 id="org6582d9b"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org4f9adfd" class="outline-4">
|
||||
<h4 id="org4f9adfd"><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-org5becd8d" class="outline-2">
|
||||
<h2 id="org5becd8d"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-org2c7454b" class="outline-2">
|
||||
<h2 id="org2c7454b"><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-orge180c00" class="outline-3">
|
||||
<h3 id="orge180c00"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-org6e829be" class="outline-3">
|
||||
<h3 id="org6e829be"><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="org4537e89" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org49dcf1d" 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-org8dd8036" class="outline-4">
|
||||
<h4 id="org8dd8036"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgd721659" class="outline-4">
|
||||
<h4 id="orgd721659"><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-orgf50e798" class="outline-4">
|
||||
<h4 id="orgf50e798"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgaabfe17" class="outline-4">
|
||||
<h4 id="orgaabfe17"><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-org1b2d555" class="outline-4">
|
||||
<h4 id="org1b2d555"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-org950507f" class="outline-4">
|
||||
<h4 id="org950507f"><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-org5caf61f" class="outline-4">
|
||||
<h4 id="org5caf61f"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgf772b3c" class="outline-4">
|
||||
<h4 id="orgf772b3c"><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-orgb0b9754" class="outline-2">
|
||||
<h2 id="orgb0b9754"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-org3690911" class="outline-2">
|
||||
<h2 id="org3690911"><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-orgec8a850" class="outline-3">
|
||||
<h3 id="orgec8a850"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-orge20dbea" class="outline-3">
|
||||
<h3 id="orge20dbea"><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="orgc151025" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9b58d00" 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-org05d63bf" class="outline-4">
|
||||
<h4 id="org05d63bf"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org0a163b4" class="outline-4">
|
||||
<h4 id="org0a163b4"><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-orgdb5673b" class="outline-4">
|
||||
<h4 id="orgdb5673b"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-org73c3b30" class="outline-4">
|
||||
<h4 id="org73c3b30"><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-org68759aa" class="outline-4">
|
||||
<h4 id="org68759aa"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgf6cd735" class="outline-4">
|
||||
<h4 id="orgf6cd735"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-6-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1568,8 +1568,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf42b721" class="outline-4">
|
||||
<h4 id="orgf42b721"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgdc28ecf" class="outline-4">
|
||||
<h4 id="orgdc28ecf"><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-org3a9c695" class="outline-2">
|
||||
<h2 id="org3a9c695"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-org3d2bdf6" class="outline-2">
|
||||
<h2 id="org3d2bdf6"><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-org455a8ea" class="outline-3">
|
||||
<h3 id="org455a8ea"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-org89bfb8d" class="outline-3">
|
||||
<h3 id="org89bfb8d"><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="org674e07a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org190f661" 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-org8514cae" class="outline-4">
|
||||
<h4 id="org8514cae"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgc65cff2" class="outline-4">
|
||||
<h4 id="orgc65cff2"><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-org10dfbd1" class="outline-4">
|
||||
<h4 id="org10dfbd1"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-org684cb03" class="outline-4">
|
||||
<h4 id="org684cb03"><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-org9b74de5" class="outline-4">
|
||||
<h4 id="org9b74de5"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-org0d0007f" class="outline-4">
|
||||
<h4 id="org0d0007f"><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-orgab339aa" class="outline-4">
|
||||
<h4 id="orgab339aa"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org200b56c" class="outline-4">
|
||||
<h4 id="org200b56c"><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-org038ff95" class="outline-2">
|
||||
<h2 id="org038ff95"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-org9e3d57b" class="outline-2">
|
||||
<h2 id="org9e3d57b"><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: 2022-06-03 Fri 13:40</p>
|
||||
<p class="date">Created: 2022-06-11 Sat 08:59</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>
|
||||
<!-- 2022-06-03 Fri 13:40 -->
|
||||
<!-- 2022-06-11 Sat 08:59 -->
|
||||
<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="#org2fb830e">1. CHBrClF</a>
|
||||
<li><a href="#org0ec88d1">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#orgafcaa10">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgf21f21b">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orga5e29fc">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org2e1af58">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#orgfaa3117">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org57ed283">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgd9201c4">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org29e7f94">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga8f2ef7">2. N2</a>
|
||||
<li><a href="#orgaaf5779">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org0c9c56e">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org4fcf982">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org90123d9">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#orgb52c555">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgfa1990e">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgcd934e5">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2fb830e" class="outline-2">
|
||||
<h2 id="org2fb830e"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org0ec88d1" class="outline-2">
|
||||
<h2 id="org0ec88d1"><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-orgafcaa10" class="outline-3">
|
||||
<h3 id="orgafcaa10"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgfaa3117" class="outline-3">
|
||||
<h3 id="orgfaa3117"><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-orgf21f21b" class="outline-3">
|
||||
<h3 id="orgf21f21b"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org57ed283" class="outline-3">
|
||||
<h3 id="org57ed283"><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-orga5e29fc" class="outline-3">
|
||||
<h3 id="orga5e29fc"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgd9201c4" class="outline-3">
|
||||
<h3 id="orgd9201c4"><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-org2e1af58" class="outline-3">
|
||||
<h3 id="org2e1af58"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org29e7f94" class="outline-3">
|
||||
<h3 id="org29e7f94"><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-orga8f2ef7" class="outline-2">
|
||||
<h2 id="orga8f2ef7"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-orgaaf5779" class="outline-2">
|
||||
<h2 id="orgaaf5779"><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-org0c9c56e" class="outline-3">
|
||||
<h3 id="org0c9c56e"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgb52c555" class="outline-3">
|
||||
<h3 id="orgb52c555"><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-org4fcf982" class="outline-3">
|
||||
<h3 id="org4fcf982"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgfa1990e" class="outline-3">
|
||||
<h3 id="orgfa1990e"><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-org90123d9" class="outline-3">
|
||||
<h3 id="org90123d9"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-orgcd934e5" class="outline-3">
|
||||
<h3 id="orgcd934e5"><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: 2022-06-03 Fri 13:40</p>
|
||||
<p class="date">Created: 2022-06-11 Sat 08:59</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>
|
||||
<!-- 2022-06-03 Fri 13:40 -->
|
||||
<!-- 2022-06-11 Sat 08:59 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>TREXIO I/O library</title>
|
||||
@ -311,53 +311,53 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org53edbd4">1. Local functions</a>
|
||||
<li><a href="#org111051c">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org5373a43">1.1. Open file</a></li>
|
||||
<li><a href="#orgd53222d">1.2. Electron</a></li>
|
||||
<li><a href="#orge55bdd4">1.3. Nucleus</a>
|
||||
<li><a href="#org0e4efab">1.1. Open file</a></li>
|
||||
<li><a href="#orgf83e99c">1.2. Electron</a></li>
|
||||
<li><a href="#orge2cfdfe">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org7ecf4c6">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org4588fe2">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgdd8017e">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org663f63e">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org5b5b9af">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org911e1cb">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org713443d">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org47ab600">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#orgf19c375">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org8011c1f">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgae08952">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgf04dc74">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org5b9f083">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgd5541d5">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org1f51bf2">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgc17a29b">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgb52d72d">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org3f51b4f">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org949c38b">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgb59c923">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org0d0716c">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org12debf9">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org03cafa8">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org28887c9">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orge48ebfe">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org6b1959b">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org3e9bc44">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orge5bbb07">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgf0a6d91">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org8f68ed7">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org71b92a5">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgd2201a9">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orge84071e">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org38fa96b">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orga291cd6">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org23406a3">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org86f5028">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org0d53d0e">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#orgcda619c">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orge6dc6a7">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#orgfe4a464">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org4820ebf">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4e1787d">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org6413b2e">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbae9fbe">2. Read everything</a></li>
|
||||
<li><a href="#orgc24580f">3. Test</a>
|
||||
<li><a href="#orge141c13">2. Read everything</a></li>
|
||||
<li><a href="#org83ac57b">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#orgbb72f9c">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org1fa283e">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgccb0466">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org4135952">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#orgd4d31e9">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgae3d018">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org724ec01">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org31c6213">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-org53edbd4" class="outline-2">
|
||||
<h2 id="org53edbd4"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org111051c" class="outline-2">
|
||||
<h2 id="org111051c"><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-org5373a43" class="outline-3">
|
||||
<h3 id="org5373a43"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org0e4efab" class="outline-3">
|
||||
<h3 id="org0e4efab"><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-orgd53222d" class="outline-3">
|
||||
<h3 id="orgd53222d"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-orgf83e99c" class="outline-3">
|
||||
<h3 id="orgf83e99c"><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-orge55bdd4" class="outline-3">
|
||||
<h3 id="orge55bdd4"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orge2cfdfe" class="outline-3">
|
||||
<h3 id="orge2cfdfe"><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-org7ecf4c6" class="outline-4">
|
||||
<h4 id="org7ecf4c6"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org663f63e" class="outline-4">
|
||||
<h4 id="org663f63e"><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-org4588fe2" class="outline-4">
|
||||
<h4 id="org4588fe2"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org5b5b9af" class="outline-4">
|
||||
<h4 id="org5b5b9af"><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-orgdd8017e" class="outline-4">
|
||||
<h4 id="orgdd8017e"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org911e1cb" class="outline-4">
|
||||
<h4 id="org911e1cb"><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-org713443d" class="outline-3">
|
||||
<h3 id="org713443d"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org47ab600" class="outline-3">
|
||||
<h3 id="org47ab600"><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-orgf19c375" class="outline-4">
|
||||
<h4 id="orgf19c375"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org03cafa8" class="outline-4">
|
||||
<h4 id="org03cafa8"><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-org8011c1f" class="outline-4">
|
||||
<h4 id="org8011c1f"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org28887c9" class="outline-4">
|
||||
<h4 id="org28887c9"><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-orgae08952" class="outline-4">
|
||||
<h4 id="orgae08952"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-orge48ebfe" class="outline-4">
|
||||
<h4 id="orge48ebfe"><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-orgf04dc74" class="outline-4">
|
||||
<h4 id="orgf04dc74"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org6b1959b" class="outline-4">
|
||||
<h4 id="org6b1959b"><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-org5b9f083" class="outline-4">
|
||||
<h4 id="org5b9f083"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org3e9bc44" class="outline-4">
|
||||
<h4 id="org3e9bc44"><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-orgd5541d5" class="outline-4">
|
||||
<h4 id="orgd5541d5"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-orge5bbb07" class="outline-4">
|
||||
<h4 id="orge5bbb07"><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-org1f51bf2" class="outline-4">
|
||||
<h4 id="org1f51bf2"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-orgf0a6d91" class="outline-4">
|
||||
<h4 id="orgf0a6d91"><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-orgc17a29b" class="outline-4">
|
||||
<h4 id="orgc17a29b"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org8f68ed7" class="outline-4">
|
||||
<h4 id="org8f68ed7"><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-orgb52d72d" class="outline-4">
|
||||
<h4 id="orgb52d72d"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org71b92a5" class="outline-4">
|
||||
<h4 id="org71b92a5"><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-org3f51b4f" class="outline-4">
|
||||
<h4 id="org3f51b4f"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orgd2201a9" class="outline-4">
|
||||
<h4 id="orgd2201a9"><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-org949c38b" class="outline-4">
|
||||
<h4 id="org949c38b"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orge84071e" class="outline-4">
|
||||
<h4 id="orge84071e"><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-orgb59c923" class="outline-4">
|
||||
<h4 id="orgb59c923"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org38fa96b" class="outline-4">
|
||||
<h4 id="org38fa96b"><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-org0d0716c" class="outline-4">
|
||||
<h4 id="org0d0716c"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-orga291cd6" class="outline-4">
|
||||
<h4 id="orga291cd6"><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-org12debf9" class="outline-4">
|
||||
<h4 id="org12debf9"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org23406a3" class="outline-4">
|
||||
<h4 id="org23406a3"><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-org86f5028" class="outline-3">
|
||||
<h3 id="org86f5028"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org0d53d0e" class="outline-3">
|
||||
<h3 id="org0d53d0e"><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-orgcda619c" class="outline-4">
|
||||
<h4 id="orgcda619c"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-orgfe4a464" class="outline-4">
|
||||
<h4 id="orgfe4a464"><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-orge6dc6a7" class="outline-4">
|
||||
<h4 id="orge6dc6a7"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org4820ebf" class="outline-4">
|
||||
<h4 id="org4820ebf"><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-org4e1787d" class="outline-3">
|
||||
<h3 id="org4e1787d"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org6413b2e" class="outline-3">
|
||||
<h3 id="org6413b2e"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgbae9fbe" class="outline-2">
|
||||
<h2 id="orgbae9fbe"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-orge141c13" class="outline-2">
|
||||
<h2 id="orge141c13"><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-orgc24580f" class="outline-2">
|
||||
<h2 id="orgc24580f"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org83ac57b" class="outline-2">
|
||||
<h2 id="org83ac57b"><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-orgbb72f9c" class="outline-4">
|
||||
<h4 id="orgbb72f9c"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-orgd4d31e9" class="outline-4">
|
||||
<h4 id="orgd4d31e9"><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-org1fa283e" class="outline-4">
|
||||
<h4 id="org1fa283e"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-orgae3d018" class="outline-4">
|
||||
<h4 id="orgae3d018"><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-orgccb0466" class="outline-4">
|
||||
<h4 id="orgccb0466"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org724ec01" class="outline-4">
|
||||
<h4 id="org724ec01"><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-org4135952" class="outline-4">
|
||||
<h4 id="org4135952"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org31c6213" class="outline-4">
|
||||
<h4 id="org31c6213"><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: 2022-06-03 Fri 13:40</p>
|
||||
<p class="date">Created: 2022-06-11 Sat 08:59</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>
|
||||
<!-- 2022-06-03 Fri 13:40 -->
|
||||
<!-- 2022-06-11 Sat 08:59 -->
|
||||
<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="#orgac1eab7">1. Verificarlo probes</a>
|
||||
<li><a href="#org459fa82">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org3202530">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org1db8936">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org84201a1">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org11c9423">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgc91fecb">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgf5fe564">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org8329fb6">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org2bac52b">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orge9e84cf">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org7bcba0d">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="#orge956113">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org8376994">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgac1eab7" class="outline-2">
|
||||
<h2 id="orgac1eab7"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org459fa82" class="outline-2">
|
||||
<h2 id="org459fa82"><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-org3202530" class="outline-3">
|
||||
<h3 id="org3202530"><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-orgf5fe564" class="outline-3">
|
||||
<h3 id="orgf5fe564"><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-org1db8936" class="outline-3">
|
||||
<h3 id="org1db8936"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org8329fb6" class="outline-3">
|
||||
<h3 id="org8329fb6"><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-org84201a1" class="outline-3">
|
||||
<h3 id="org84201a1"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org2bac52b" class="outline-3">
|
||||
<h3 id="org2bac52b"><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-org11c9423" class="outline-3">
|
||||
<h3 id="org11c9423"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-orge9e84cf" class="outline-3">
|
||||
<h3 id="orge9e84cf"><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-orgc91fecb" class="outline-3">
|
||||
<h3 id="orgc91fecb"><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-org7bcba0d" class="outline-3">
|
||||
<h3 id="org7bcba0d"><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-orge956113" class="outline-2">
|
||||
<h2 id="orge956113"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org8376994" class="outline-2">
|
||||
<h2 id="org8376994"><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: 2022-06-03 Fri 13:40</p>
|
||||
<p class="date">Created: 2022-06-11 Sat 08:59</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
x
Reference in New Issue
Block a user