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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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<!-- 2022-06-15 Wed 09:12 -->
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<!-- 2022-06-15 Wed 09:37 -->
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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: 2022-06-15 Wed 09:12</p>
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||||
<p class="date">Created: 2022-06-15 Wed 09:37</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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</div>
|
||||
</body>
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||||
@ -3,7 +3,7 @@
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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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||||
<!-- 2022-06-15 Wed 09:12 -->
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<!-- 2022-06-15 Wed 09:37 -->
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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="#org759be8a">1. Python</a>
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<li><a href="#orgc464f6f">1. Python</a>
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<ul>
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<li><a href="#org82c7afb">1.1. Check numerically that MOs are orthonormal</a></li>
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<li><a href="#orgb367a0a">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="#org0ca6423">2. Fortran</a>
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<li><a href="#org804e0ef">2. Fortran</a>
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<ul>
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<li><a href="#org0324167">2.1. Checking errors</a></li>
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<li><a href="#org347b98e">2.2. Computing an atomic orbital on a grid</a></li>
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<li><a href="#orgcd461ee">2.1. Checking errors</a></li>
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<li><a href="#orgd6a7985">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-org759be8a" class="outline-2">
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<h2 id="org759be8a"><span class="section-number-2">1</span> Python</h2>
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||||
<div id="outline-container-orgc464f6f" class="outline-2">
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<h2 id="orgc464f6f"><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-org82c7afb" class="outline-3">
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<h3 id="org82c7afb"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
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<div id="outline-container-orgb367a0a" class="outline-3">
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<h3 id="orgb367a0a"><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-org0ca6423" class="outline-2">
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<h2 id="org0ca6423"><span class="section-number-2">2</span> Fortran</h2>
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<div id="outline-container-org804e0ef" class="outline-2">
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<h2 id="org804e0ef"><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-org0324167" class="outline-3">
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<h3 id="org0324167"><span class="section-number-3">2.1</span> Checking errors</h3>
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<div id="outline-container-orgcd461ee" class="outline-3">
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<h3 id="orgcd461ee"><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="orga9c5a34"><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="orgbb0cf28"><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-org347b98e" class="outline-3">
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<h3 id="org347b98e"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
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<div id="outline-container-orgd6a7985" class="outline-3">
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<h3 id="orgd6a7985"><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: 2022-06-15 Wed 09:12</p>
|
||||
<p class="date">Created: 2022-06-15 Wed 09:37</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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||||
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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<!-- 2022-06-15 Wed 09:12 -->
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<!-- 2022-06-15 Wed 09:37 -->
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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.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org3b189a0">1. Installing QMCkl</a>
|
||||
<li><a href="#orgba69f25">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org20625bb">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org290cf40">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org485e243">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#orgc054d12">1.2. Installing from the source repository (for developers)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc96664a">2. Using QMCkl</a></li>
|
||||
<li><a href="#org17640ea">3. Developing in QMCkl</a>
|
||||
<li><a href="#org8852c64">2. Using QMCkl</a></li>
|
||||
<li><a href="#org6a71502">3. Developing in QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#orga8866a2">3.1. Literate programming</a></li>
|
||||
<li><a href="#org664f312">3.2. Source code editing</a></li>
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||||
<li><a href="#orge86d8f9">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#org10ccd3c">3.4. Coding rules</a></li>
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||||
<li><a href="#orgacc7ec9">3.5. Design of the library</a></li>
|
||||
<li><a href="#orgda16a81">3.6. Naming conventions</a></li>
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||||
<li><a href="#orge3b37d1">3.7. Application programming interface</a></li>
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||||
<li><a href="#orgceeb9c9">3.8. Global state</a></li>
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||||
<li><a href="#org7bf2416">3.9. Headers</a></li>
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||||
<li><a href="#org3bd3731">3.10. Low-level functions</a></li>
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||||
<li><a href="#orgf16d045">3.11. High-level functions</a></li>
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||||
<li><a href="#org486a108">3.12. Numerical precision</a></li>
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||||
<li><a href="#org2e2e3d1">3.13. Algorithms</a></li>
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||||
<li><a href="#orgdccd663">3.1. Literate programming</a></li>
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||||
<li><a href="#org2dcf9b2">3.2. Source code editing</a></li>
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||||
<li><a href="#orga7522e7">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#org4aaf787">3.4. Coding rules</a></li>
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||||
<li><a href="#org474a83f">3.5. Design of the library</a></li>
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||||
<li><a href="#orgada875a">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org0e3dd8c">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org9e7c192">3.8. Global state</a></li>
|
||||
<li><a href="#org390405b">3.9. Headers</a></li>
|
||||
<li><a href="#orgf1e2764">3.10. Low-level functions</a></li>
|
||||
<li><a href="#orgc827d00">3.11. High-level functions</a></li>
|
||||
<li><a href="#org9a18d4a">3.12. Numerical precision</a></li>
|
||||
<li><a href="#orgcb3809c">3.13. Algorithms</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
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||||
</div>
|
||||
</div>
|
||||
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||||
<div id="outline-container-org3b189a0" class="outline-2">
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||||
<h2 id="org3b189a0"><span class="section-number-2">1</span> Installing QMCkl</h2>
|
||||
<div id="outline-container-orgba69f25" class="outline-2">
|
||||
<h2 id="orgba69f25"><span class="section-number-2">1</span> Installing QMCkl</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
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-org20625bb" class="outline-3">
|
||||
<h3 id="org20625bb"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
|
||||
<div id="outline-container-org485e243" class="outline-3">
|
||||
<h3 id="org485e243"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
|
||||
<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>.
|
||||
</div>
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||||
</div>
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||||
|
||||
<div id="outline-container-org290cf40" class="outline-3">
|
||||
<h3 id="org290cf40"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
|
||||
<div id="outline-container-orgc054d12" class="outline-3">
|
||||
<h3 id="orgc054d12"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
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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||||
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||||
<div id="outline-container-orgc96664a" class="outline-2">
|
||||
<h2 id="orgc96664a"><span class="section-number-2">2</span> Using QMCkl</h2>
|
||||
<div id="outline-container-org8852c64" class="outline-2">
|
||||
<h2 id="org8852c64"><span class="section-number-2">2</span> Using QMCkl</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The <code>qmckl.h</code> header file installed in the <code>${prefix}/include</code> directory
|
||||
@ -439,12 +439,12 @@ Both files are located in the <code>include/</code> directory.
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||||
</div>
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||||
</div>
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||||
|
||||
<div id="outline-container-org17640ea" class="outline-2">
|
||||
<h2 id="org17640ea"><span class="section-number-2">3</span> Developing in QMCkl</h2>
|
||||
<div id="outline-container-org6a71502" class="outline-2">
|
||||
<h2 id="org6a71502"><span class="section-number-2">3</span> Developing in QMCkl</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
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||||
<div id="outline-container-orga8866a2" class="outline-3">
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<h3 id="orga8866a2"><span class="section-number-3">3.1</span> Literate programming</h3>
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||||
<div id="outline-container-orgdccd663" class="outline-3">
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<h3 id="orgdccd663"><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-org664f312" class="outline-3">
|
||||
<h3 id="org664f312"><span class="section-number-3">3.2</span> Source code editing</h3>
|
||||
<div id="outline-container-org2dcf9b2" class="outline-3">
|
||||
<h3 id="org2dcf9b2"><span class="section-number-3">3.2</span> Source code editing</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<p>
|
||||
For a tutorial on literate programming with org-mode, follow <a href="http://www.howardism.org/Technical/Emacs/literate-programming-tutorial.html">this link</a>.
|
||||
@ -526,8 +526,8 @@ org-mode.
|
||||
</div>
|
||||
</div>
|
||||
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||||
<div id="outline-container-orge86d8f9" class="outline-3">
|
||||
<h3 id="orge86d8f9"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
|
||||
<div id="outline-container-orga7522e7" class="outline-3">
|
||||
<h3 id="orga7522e7"><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-org10ccd3c" class="outline-3">
|
||||
<h3 id="org10ccd3c"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org4aaf787" class="outline-3">
|
||||
<h3 id="org4aaf787"><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-orgacc7ec9" class="outline-3">
|
||||
<h3 id="orgacc7ec9"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org474a83f" class="outline-3">
|
||||
<h3 id="org474a83f"><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-orgda16a81" class="outline-3">
|
||||
<h3 id="orgda16a81"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-orgada875a" class="outline-3">
|
||||
<h3 id="orgada875a"><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-orge3b37d1" class="outline-3">
|
||||
<h3 id="orge3b37d1"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org0e3dd8c" class="outline-3">
|
||||
<h3 id="org0e3dd8c"><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-orgceeb9c9" class="outline-3">
|
||||
<h3 id="orgceeb9c9"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org9e7c192" class="outline-3">
|
||||
<h3 id="org9e7c192"><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="org9ebf181">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org13ad64b">=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-org7bf2416" class="outline-3">
|
||||
<h3 id="org7bf2416"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org390405b" class="outline-3">
|
||||
<h3 id="org390405b"><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-org3bd3731" class="outline-3">
|
||||
<h3 id="org3bd3731"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-orgf1e2764" class="outline-3">
|
||||
<h3 id="orgf1e2764"><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="#org9ebf181"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org13ad64b"><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-orgf16d045" class="outline-3">
|
||||
<h3 id="orgf16d045"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-orgc827d00" class="outline-3">
|
||||
<h3 id="orgc827d00"><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-org486a108" class="outline-3">
|
||||
<h3 id="org486a108"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org9a18d4a" class="outline-3">
|
||||
<h3 id="org9a18d4a"><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="#org9ebf181"><code>context</code></a> variable.
|
||||
specified in the <a href="#org13ad64b"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -896,8 +896,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2e2e3d1" class="outline-3">
|
||||
<h3 id="org2e2e3d1"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-orgcb3809c" class="outline-3">
|
||||
<h3 id="orgcb3809c"><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: 2022-06-15 Wed 09:12</p>
|
||||
<p class="date">Created: 2022-06-15 Wed 09:37</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>
|
||||
<!-- 2022-06-15 Wed 09:12 -->
|
||||
<!-- 2022-06-15 Wed 09:38 -->
|
||||
<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="#orgc762dd6">1. Introduction</a></li>
|
||||
<li><a href="#orga50023b">2. Context</a>
|
||||
<li><a href="#org61cf6c6">1. Introduction</a></li>
|
||||
<li><a href="#org1f44607">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org4dc9c51">2.1. Constant data</a>
|
||||
<li><a href="#org564a245">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#orgb9046d6">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org0b54d3e">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgb1ceea4">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgeb4b7af">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org84108ef">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org11b2d97">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org374264b">2.1.2. Access functions</a>
|
||||
<li><a href="#orga4fdce8">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgc395348">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org74e1dae">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org88924f8">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org1901c70">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgac32f7f">2.2. Computed data</a>
|
||||
<li><a href="#org61ad1f6">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org718e389">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org66aea2c">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orga78c7bd">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org7b058c8">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orga760030">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgfe7104f">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd3dc627">3. Radial part</a>
|
||||
<li><a href="#org37368ab">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org2f97616">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org57376c3">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org8d778c9">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org37b2bb4">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org7a68daf">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org8ba54fc">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1e0a3e1">4. Polynomial part</a>
|
||||
<li><a href="#orga4b94da">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org5597a6f">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org8a4cc7c">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org22c2489">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgf1d778e">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb6e9cfa">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org50b7a83">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org72ba84e">5.1. Values only</a>
|
||||
<li><a href="#org9739cb8">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#orga9dbfdf">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org2e922fb">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org3c0901a">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#orgdf86b60">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org7d0cc32">5.1.2. HPC version</a></li>
|
||||
<li><a href="#orgf5cbb06">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgea0d0d2">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org1c63ecb">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgd9ab895">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgb5b3d3a">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org7292a4d">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org3b38e52">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org0a6df18">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org4145267">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-orgc762dd6" class="outline-2">
|
||||
<h2 id="orgc762dd6"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org61cf6c6" class="outline-2">
|
||||
<h2 id="org61cf6c6"><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-orga50023b" class="outline-2">
|
||||
<h2 id="orga50023b"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org1f44607" class="outline-2">
|
||||
<h2 id="org1f44607"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org4dc9c51" class="outline-3">
|
||||
<h3 id="org4dc9c51"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org564a245" class="outline-3">
|
||||
<h3 id="org564a245"><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="org4ad352f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org328f9f8" 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="org920cd75"><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="org0b63b89"><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="org1421f90"><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="org9a7650d"><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-orgb9046d6" class="outline-4">
|
||||
<h4 id="orgb9046d6"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org0b54d3e" class="outline-4">
|
||||
<h4 id="org0b54d3e"><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="#orga50023b">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org1f44607">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb1ceea4" class="outline-5">
|
||||
<h5 id="orgb1ceea4"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org84108ef" class="outline-5">
|
||||
<h5 id="org84108ef"><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-orgeb4b7af" class="outline-5">
|
||||
<h5 id="orgeb4b7af"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org11b2d97" class="outline-5">
|
||||
<h5 id="org11b2d97"><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-org374264b" class="outline-4">
|
||||
<h4 id="org374264b"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-orga4fdce8" class="outline-4">
|
||||
<h4 id="orga4fdce8"><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="#orga50023b">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org1f44607">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc395348" class="outline-5">
|
||||
<h5 id="orgc395348"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org88924f8" class="outline-5">
|
||||
<h5 id="org88924f8"><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-org74e1dae" class="outline-5">
|
||||
<h5 id="org74e1dae"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org1901c70" class="outline-5">
|
||||
<h5 id="org1901c70"><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-orgac32f7f" class="outline-3">
|
||||
<h3 id="orgac32f7f"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org61ad1f6" class="outline-3">
|
||||
<h3 id="org61ad1f6"><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-org718e389" class="outline-4">
|
||||
<h4 id="org718e389"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org7b058c8" class="outline-4">
|
||||
<h4 id="org7b058c8"><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-org66aea2c" class="outline-4">
|
||||
<h4 id="org66aea2c"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-orga760030" class="outline-4">
|
||||
<h4 id="orga760030"><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-orga78c7bd" class="outline-4">
|
||||
<h4 id="orga78c7bd"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-orgfe7104f" class="outline-4">
|
||||
<h4 id="orgfe7104f"><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="#org57376c3">3.2</a>.
|
||||
See section <a href="#org7a68daf">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1495,7 +1495,7 @@ See section <a href="#org57376c3">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org8d778c9">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org8ba54fc">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1509,7 +1509,7 @@ evaluated at the current coordinates. See section <a href="#org8d778c9">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="#orgb6e9cfa">5</a>.
|
||||
See section <a href="#org50b7a83">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="#orgb6e9cfa">5</a>.
|
||||
the current coordinates. See section <a href="#org50b7a83">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1553,12 +1553,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd3dc627" class="outline-2">
|
||||
<h2 id="orgd3dc627"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org37368ab" class="outline-2">
|
||||
<h2 id="org37368ab"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org2f97616" class="outline-3">
|
||||
<h3 id="org2f97616"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org37b2bb4" class="outline-3">
|
||||
<h3 id="org37b2bb4"><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-org57376c3" class="outline-3">
|
||||
<h3 id="org57376c3"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org7a68daf" class="outline-3">
|
||||
<h3 id="org7a68daf"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="orgd3e713f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org296c671" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1891,10 +1891,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d778c9" class="outline-3">
|
||||
<h3 id="org8d778c9"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org8ba54fc" class="outline-3">
|
||||
<h3 id="org8ba54fc"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org239c6cf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org25556b9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2146,8 +2146,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e0a3e1" class="outline-2">
|
||||
<h2 id="org1e0a3e1"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-orga4b94da" class="outline-2">
|
||||
<h2 id="orga4b94da"><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-org5597a6f" class="outline-3">
|
||||
<h3 id="org5597a6f"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org22c2489" class="outline-3">
|
||||
<h3 id="org22c2489"><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="orga21726b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9b302d6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2318,8 +2318,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8a4cc7c" class="outline-3">
|
||||
<h3 id="org8a4cc7c"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-orgf1d778e" class="outline-3">
|
||||
<h3 id="orgf1d778e"><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="orgcd08fe9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6a30346" 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-orgb6e9cfa" class="outline-2">
|
||||
<h2 id="orgb6e9cfa"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org50b7a83" class="outline-2">
|
||||
<h2 id="org50b7a83"><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-org72ba84e" class="outline-3">
|
||||
<h3 id="org72ba84e"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-org9739cb8" class="outline-3">
|
||||
<h3 id="org9739cb8"><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-orga9dbfdf" class="outline-4">
|
||||
<h4 id="orga9dbfdf"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-orgdf86b60" class="outline-4">
|
||||
<h4 id="orgdf86b60"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="orgb67defa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgea90b24" 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-org2e922fb" class="outline-4">
|
||||
<h4 id="org2e922fb"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-org7d0cc32" class="outline-4">
|
||||
<h4 id="org7d0cc32"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="orge426fc2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfd2713d" 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-org3c0901a" class="outline-4">
|
||||
<h4 id="org3c0901a"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orgf5cbb06" class="outline-4">
|
||||
<h4 id="orgf5cbb06"><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-orgea0d0d2" class="outline-3">
|
||||
<h3 id="orgea0d0d2"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org1c63ecb" class="outline-3">
|
||||
<h3 id="org1c63ecb"><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-orgd9ab895" class="outline-4">
|
||||
<h4 id="orgd9ab895"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org3b38e52" class="outline-4">
|
||||
<h4 id="org3b38e52"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org76969eb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5df41ac" 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-orgb5b3d3a" class="outline-4">
|
||||
<h4 id="orgb5b3d3a"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-org0a6df18" class="outline-4">
|
||||
<h4 id="org0a6df18"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org9d33343" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfbdb296" 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-org7292a4d" class="outline-4">
|
||||
<h4 id="org7292a4d"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org4145267" class="outline-4">
|
||||
<h4 id="org4145267"><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: 2022-06-15 Wed 09:12</p>
|
||||
<p class="date">Created: 2022-06-15 Wed 09:38</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>
|
||||
<!-- 2022-06-15 Wed 09:12 -->
|
||||
<!-- 2022-06-15 Wed 09:38 -->
|
||||
<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="#orga27c07e">-</a></li>
|
||||
<li><a href="#org483eb19">1. Data types</a>
|
||||
<li><a href="#org8c5086c">-</a></li>
|
||||
<li><a href="#org2812d0c">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org0bb9cf8">1.1. Vector</a></li>
|
||||
<li><a href="#org1f17c33">1.2. Matrix</a></li>
|
||||
<li><a href="#orgd81bd34">1.3. Tensor</a></li>
|
||||
<li><a href="#org83b1932">1.4. Reshaping</a>
|
||||
<li><a href="#orgb1b709e">1.1. Vector</a></li>
|
||||
<li><a href="#orgec9ddda">1.2. Matrix</a></li>
|
||||
<li><a href="#orgd575948">1.3. Tensor</a></li>
|
||||
<li><a href="#orgf590de6">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org28bc91f">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org7d5355e">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgc7175ac">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org67abe16">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org94d2b8a">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org2815ecb">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org15e4f7e">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org44c7a5b">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgb905829">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgb9e561c">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org48b62a4">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgd7546d1">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org04fc71f">1.5. Access macros</a></li>
|
||||
<li><a href="#org31a28c9">1.6. Set all elements</a>
|
||||
<li><a href="#orgbfe5ef1">1.5. Access macros</a></li>
|
||||
<li><a href="#org24d2f3f">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#orge57f6a1">1.6.1. Vector</a></li>
|
||||
<li><a href="#org1129147">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orga055e93">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org98f668d">1.6.1. Vector</a></li>
|
||||
<li><a href="#org26343f5">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orge72acc2">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orged899ad">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org3202885">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9b9d202">2. Matrix operations</a>
|
||||
<li><a href="#orga1dead8">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org0c9a5cd">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgc5a3d31">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org29be199">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org3116ed5">2.4. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#orgf01b374">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org7e96a10">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org9834758">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgc3651da">2.4. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga27c07e" class="outline-2">
|
||||
<h2 id="orga27c07e">-</h2>
|
||||
<div class="outline-text-2" id="text-orga27c07e">
|
||||
<div id="outline-container-org8c5086c" class="outline-2">
|
||||
<h2 id="org8c5086c">-</h2>
|
||||
<div class="outline-text-2" id="text-org8c5086c">
|
||||
<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-org483eb19" class="outline-2">
|
||||
<h2 id="org483eb19"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org2812d0c" class="outline-2">
|
||||
<h2 id="org2812d0c"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org0bb9cf8" class="outline-3">
|
||||
<h3 id="org0bb9cf8"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-orgb1b709e" class="outline-3">
|
||||
<h3 id="orgb1b709e"><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-org1f17c33" class="outline-3">
|
||||
<h3 id="org1f17c33"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-orgec9ddda" class="outline-3">
|
||||
<h3 id="orgec9ddda"><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-orgd81bd34" class="outline-3">
|
||||
<h3 id="orgd81bd34"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-orgd575948" class="outline-3">
|
||||
<h3 id="orgd575948"><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-org83b1932" class="outline-3">
|
||||
<h3 id="org83b1932"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-orgf590de6" class="outline-3">
|
||||
<h3 id="orgf590de6"><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-org28bc91f" class="outline-4">
|
||||
<h4 id="org28bc91f"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org15e4f7e" class="outline-4">
|
||||
<h4 id="org15e4f7e"><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-org7d5355e" class="outline-4">
|
||||
<h4 id="org7d5355e"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org44c7a5b" class="outline-4">
|
||||
<h4 id="org44c7a5b"><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-orgc7175ac" class="outline-4">
|
||||
<h4 id="orgc7175ac"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-orgb905829" class="outline-4">
|
||||
<h4 id="orgb905829"><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-org67abe16" class="outline-4">
|
||||
<h4 id="org67abe16"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-orgb9e561c" class="outline-4">
|
||||
<h4 id="orgb9e561c"><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-org94d2b8a" class="outline-4">
|
||||
<h4 id="org94d2b8a"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org48b62a4" class="outline-4">
|
||||
<h4 id="org48b62a4"><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-org2815ecb" class="outline-4">
|
||||
<h4 id="org2815ecb"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-orgd7546d1" class="outline-4">
|
||||
<h4 id="orgd7546d1"><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-org04fc71f" class="outline-3">
|
||||
<h3 id="org04fc71f"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-orgbfe5ef1" class="outline-3">
|
||||
<h3 id="orgbfe5ef1"><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-org31a28c9" class="outline-3">
|
||||
<h3 id="org31a28c9"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org24d2f3f" class="outline-3">
|
||||
<h3 id="org24d2f3f"><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-orge57f6a1" class="outline-4">
|
||||
<h4 id="orge57f6a1"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org98f668d" class="outline-4">
|
||||
<h4 id="org98f668d"><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-org1129147" class="outline-4">
|
||||
<h4 id="org1129147"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org26343f5" class="outline-4">
|
||||
<h4 id="org26343f5"><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-orga055e93" class="outline-4">
|
||||
<h4 id="orga055e93"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-orge72acc2" class="outline-4">
|
||||
<h4 id="orge72acc2"><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-orged899ad" class="outline-3">
|
||||
<h3 id="orged899ad"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org3202885" class="outline-3">
|
||||
<h3 id="org3202885"><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-org9b9d202" class="outline-2">
|
||||
<h2 id="org9b9d202"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-orga1dead8" class="outline-2">
|
||||
<h2 id="orga1dead8"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org0c9a5cd" class="outline-3">
|
||||
<h3 id="org0c9a5cd"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-orgf01b374" class="outline-3">
|
||||
<h3 id="orgf01b374"><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="org23e2230" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9da4d4a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1006,8 +1006,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc5a3d31" class="outline-3">
|
||||
<h3 id="orgc5a3d31"><span class="section-number-3">2.2</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org7e96a10" class="outline-3">
|
||||
<h3 id="org7e96a10"><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="org35d6651" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgaee644b" 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-org29be199" class="outline-3">
|
||||
<h3 id="org29be199"><span class="section-number-3">2.3</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org9834758" class="outline-3">
|
||||
<h3 id="org9834758"><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="orgcebc595" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org184b5f7" 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-org3116ed5" class="outline-3">
|
||||
<h3 id="org3116ed5"><span class="section-number-3">2.4</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-orgc3651da" class="outline-3">
|
||||
<h3 id="orgc3651da"><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: 2022-06-15 Wed 09:12</p>
|
||||
<p class="date">Created: 2022-06-15 Wed 09:38</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>
|
||||
<!-- 2022-06-15 Wed 09:12 -->
|
||||
<!-- 2022-06-15 Wed 09:37 -->
|
||||
<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="#orgbf37e2c">1. Context handling</a>
|
||||
<li><a href="#org1026a17">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org64f8286">1.1. Data structure</a></li>
|
||||
<li><a href="#org759e385">1.2. Creation</a></li>
|
||||
<li><a href="#org5ba1887">1.3. Locking</a></li>
|
||||
<li><a href="#orga5c6b69">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org95c3ee3">1.5. Destroy</a></li>
|
||||
<li><a href="#orgc863199">1.1. Data structure</a></li>
|
||||
<li><a href="#org35bff95">1.2. Creation</a></li>
|
||||
<li><a href="#org79386de">1.3. Locking</a></li>
|
||||
<li><a href="#orga3a673f">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org2b82105">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbf37e2c" class="outline-2">
|
||||
<h2 id="orgbf37e2c"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org1026a17" class="outline-2">
|
||||
<h2 id="org1026a17"><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="orga1aa964"><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="orge5a43be"><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-org64f8286" class="outline-3">
|
||||
<h3 id="org64f8286"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgc863199" class="outline-3">
|
||||
<h3 id="orgc863199"><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="#org759e385"><code>qmckl_context_create</code></a> <a href="#org95c3ee3"><code>qmckl_context_destroy</code></a> and <a href="#orga5c6b69"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org35bff95"><code>qmckl_context_create</code></a> <a href="#org2b82105"><code>qmckl_context_destroy</code></a> and <a href="#orga3a673f"><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-org759e385" class="outline-3">
|
||||
<h3 id="org759e385"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org35bff95" class="outline-3">
|
||||
<h3 id="org35bff95"><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-org5ba1887" class="outline-3">
|
||||
<h3 id="org5ba1887"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org79386de" class="outline-3">
|
||||
<h3 id="org79386de"><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-orga5c6b69" class="outline-3">
|
||||
<h3 id="orga5c6b69"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-orga3a673f" class="outline-3">
|
||||
<h3 id="orga3a673f"><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-org95c3ee3" class="outline-3">
|
||||
<h3 id="org95c3ee3"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org2b82105" class="outline-3">
|
||||
<h3 id="org2b82105"><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: 2022-06-15 Wed 09:12</p>
|
||||
<p class="date">Created: 2022-06-15 Wed 09:37</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>
|
||||
<!-- 2022-06-15 Wed 09:12 -->
|
||||
<!-- 2022-06-15 Wed 09:38 -->
|
||||
<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="#orgd35b80f">1. Context</a>
|
||||
<li><a href="#org4e8f7b7">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgfde4f35">1.1. Data structure</a></li>
|
||||
<li><a href="#org9ad1af3">1.2. Access functions</a></li>
|
||||
<li><a href="#orgb74dbcb">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgec108b9">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org05d4e66">1.5. Test</a></li>
|
||||
<li><a href="#orgc216548">1.1. Data structure</a></li>
|
||||
<li><a href="#org211be62">1.2. Access functions</a></li>
|
||||
<li><a href="#org4ce856a">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org93d0a39">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgb44f851">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd6e6bd2">2. Computation</a>
|
||||
<li><a href="#org99b559b">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgea2444d">2.1. Determinant matrix</a>
|
||||
<li><a href="#org4eb5813">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org17c8adf">2.1.1. Get</a></li>
|
||||
<li><a href="#org2537400">2.1.2. Provide</a></li>
|
||||
<li><a href="#org4907796">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgba2ac38">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgfeb2372">2.1.5. Test</a></li>
|
||||
<li><a href="#org2e04bd7">2.1.1. Get</a></li>
|
||||
<li><a href="#org6d24360">2.1.2. Provide</a></li>
|
||||
<li><a href="#org4d70f67">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org89b02ca">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org07d708a">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9621e25">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org206c3b8">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org17e712f">2.2.1. Get</a></li>
|
||||
<li><a href="#org9ad2765">2.2.2. Provide</a></li>
|
||||
<li><a href="#org8632f2b">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org2382df3">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#orgd3e387e">2.2.1. Get</a></li>
|
||||
<li><a href="#org88c0048">2.2.2. Provide</a></li>
|
||||
<li><a href="#org9b2cbfd">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgc2476f3">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-orgd35b80f" class="outline-2">
|
||||
<h2 id="orgd35b80f"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org4e8f7b7" class="outline-2">
|
||||
<h2 id="org4e8f7b7"><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-orgfde4f35" class="outline-3">
|
||||
<h3 id="orgfde4f35"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgc216548" class="outline-3">
|
||||
<h3 id="orgc216548"><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-org9ad1af3" class="outline-3">
|
||||
<h3 id="org9ad1af3"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org211be62" class="outline-3">
|
||||
<h3 id="org211be62"><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-orgb74dbcb" class="outline-3">
|
||||
<h3 id="orgb74dbcb"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org4ce856a" class="outline-3">
|
||||
<h3 id="org4ce856a"><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-orgec108b9" class="outline-3">
|
||||
<h3 id="orgec108b9"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org93d0a39" class="outline-3">
|
||||
<h3 id="org93d0a39"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org05d4e66" class="outline-3">
|
||||
<h3 id="org05d4e66"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orgb44f851" class="outline-3">
|
||||
<h3 id="orgb44f851"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgd6e6bd2" class="outline-2">
|
||||
<h2 id="orgd6e6bd2"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org99b559b" class="outline-2">
|
||||
<h2 id="org99b559b"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgea2444d" class="outline-3">
|
||||
<h3 id="orgea2444d"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org4eb5813" class="outline-3">
|
||||
<h3 id="org4eb5813"><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-org17c8adf" class="outline-4">
|
||||
<h4 id="org17c8adf"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org2e04bd7" class="outline-4">
|
||||
<h4 id="org2e04bd7"><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-org2537400" class="outline-4">
|
||||
<h4 id="org2537400"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org6d24360" class="outline-4">
|
||||
<h4 id="org6d24360"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4907796" class="outline-4">
|
||||
<h4 id="org4907796"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org4d70f67" class="outline-4">
|
||||
<h4 id="org4d70f67"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgd0eeddc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org39640c0" 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-orgba2ac38" class="outline-4">
|
||||
<h4 id="orgba2ac38"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org89b02ca" class="outline-4">
|
||||
<h4 id="org89b02ca"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org6d2c38b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge7ad1d4" 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-orgfeb2372" class="outline-4">
|
||||
<h4 id="orgfeb2372"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org07d708a" class="outline-4">
|
||||
<h4 id="org07d708a"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9621e25" class="outline-3">
|
||||
<h3 id="org9621e25"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org206c3b8" class="outline-3">
|
||||
<h3 id="org206c3b8"><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-org17e712f" class="outline-4">
|
||||
<h4 id="org17e712f"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgd3e387e" class="outline-4">
|
||||
<h4 id="orgd3e387e"><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-org9ad2765" class="outline-4">
|
||||
<h4 id="org9ad2765"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org88c0048" class="outline-4">
|
||||
<h4 id="org88c0048"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8632f2b" class="outline-4">
|
||||
<h4 id="org8632f2b"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org9b2cbfd" class="outline-4">
|
||||
<h4 id="org9b2cbfd"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org56edbbb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge12b7a1" 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-org2382df3" class="outline-4">
|
||||
<h4 id="org2382df3"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgc2476f3" class="outline-4">
|
||||
<h4 id="orgc2476f3"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org17eec0e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb1269ad" 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: 2022-06-15 Wed 09:12</p>
|
||||
<p class="date">Created: 2022-06-15 Wed 09:38</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>
|
||||
<!-- 2022-06-15 Wed 09:12 -->
|
||||
<!-- 2022-06-15 Wed 09:38 -->
|
||||
<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="#org3a0bffb">1. Squared distance</a>
|
||||
<li><a href="#org4a48166">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org802532f">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#orgbd3f2a1">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org89b0d52">1.1.1. Performance</a></li>
|
||||
<li><a href="#org61688ff">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org39d6c7d">2. Distance</a>
|
||||
<li><a href="#orgebe0b79">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgb3113cc">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orgfd7809c">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org3f9f991">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org02bf346">2.1.2. C header</a></li>
|
||||
<li><a href="#orgdf79a0a">2.1.3. Source</a></li>
|
||||
<li><a href="#org11923c7">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgb28b997">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org986ed93">2.1.2. C header</a></li>
|
||||
<li><a href="#orgd3fb361">2.1.3. Source</a></li>
|
||||
<li><a href="#org74ff7e4">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2f23f2b">3. Rescaled Distance</a>
|
||||
<li><a href="#org927049c">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org25c3d26">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org67d146d">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org380df2d">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org8d04f9f">3.1.2. C header</a></li>
|
||||
<li><a href="#orgd653ea1">3.1.3. Source</a></li>
|
||||
<li><a href="#org8d67669">3.1.4. Performance</a></li>
|
||||
<li><a href="#orga7c5918">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org3aa2445">3.1.2. C header</a></li>
|
||||
<li><a href="#orgb9d8d36">3.1.3. Source</a></li>
|
||||
<li><a href="#org008506d">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdb9fe13">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org1b18246">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgd4d02dc">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#org62ac14f">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3a0bffb" class="outline-2">
|
||||
<h2 id="org3a0bffb"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org4a48166" class="outline-2">
|
||||
<h2 id="org4a48166"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org802532f" class="outline-3">
|
||||
<h3 id="org802532f"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-orgbd3f2a1" class="outline-3">
|
||||
<h3 id="orgbd3f2a1"><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="orgd54e583" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org60a8e89" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -659,8 +659,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org89b0d52" class="outline-4">
|
||||
<h4 id="org89b0d52"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org61688ff" class="outline-4">
|
||||
<h4 id="org61688ff"><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-org39d6c7d" class="outline-2">
|
||||
<h2 id="org39d6c7d"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-orgebe0b79" class="outline-2">
|
||||
<h2 id="orgebe0b79"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgb3113cc" class="outline-3">
|
||||
<h3 id="orgb3113cc"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-orgfd7809c" class="outline-3">
|
||||
<h3 id="orgfd7809c"><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="orgd8f9c7d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org47ac4d9" 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-org3f9f991" class="outline-4">
|
||||
<h4 id="org3f9f991"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgb28b997" class="outline-4">
|
||||
<h4 id="orgb28b997"><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-org02bf346" class="outline-4">
|
||||
<h4 id="org02bf346"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org986ed93" class="outline-4">
|
||||
<h4 id="org986ed93"><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-orgdf79a0a" class="outline-4">
|
||||
<h4 id="orgdf79a0a"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgd3fb361" class="outline-4">
|
||||
<h4 id="orgd3fb361"><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-org11923c7" class="outline-4">
|
||||
<h4 id="org11923c7"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org74ff7e4" class="outline-4">
|
||||
<h4 id="org74ff7e4"><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-org2f23f2b" class="outline-2">
|
||||
<h2 id="org2f23f2b"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org927049c" class="outline-2">
|
||||
<h2 id="org927049c"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org25c3d26" class="outline-3">
|
||||
<h3 id="org25c3d26"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org67d146d" class="outline-3">
|
||||
<h3 id="org67d146d"><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="org7b3eaf7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org26045aa" 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-org380df2d" class="outline-4">
|
||||
<h4 id="org380df2d"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orga7c5918" class="outline-4">
|
||||
<h4 id="orga7c5918"><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-org8d04f9f" class="outline-4">
|
||||
<h4 id="org8d04f9f"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org3aa2445" class="outline-4">
|
||||
<h4 id="org3aa2445"><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-orgd653ea1" class="outline-4">
|
||||
<h4 id="orgd653ea1"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgb9d8d36" class="outline-4">
|
||||
<h4 id="orgb9d8d36"><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-org8d67669" class="outline-4">
|
||||
<h4 id="org8d67669"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org008506d" class="outline-4">
|
||||
<h4 id="org008506d"><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-orgdb9fe13" class="outline-2">
|
||||
<h2 id="orgdb9fe13"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org1b18246" class="outline-2">
|
||||
<h2 id="org1b18246"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgd4d02dc" class="outline-3">
|
||||
<h3 id="orgd4d02dc"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-org62ac14f" class="outline-3">
|
||||
<h3 id="org62ac14f"><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="orge2e15ec" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0550c82" 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: 2022-06-15 Wed 09:12</p>
|
||||
<p class="date">Created: 2022-06-15 Wed 09:38</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>
|
||||
<!-- 2022-06-15 Wed 09:12 -->
|
||||
<!-- 2022-06-15 Wed 09:38 -->
|
||||
<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="#org6aba778">1. Context</a>
|
||||
<li><a href="#org9e29ac1">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org76b0f65">1.1. Data structure</a></li>
|
||||
<li><a href="#org52729da">1.2. Access functions</a>
|
||||
<li><a href="#orgc67a1dc">1.1. Data structure</a></li>
|
||||
<li><a href="#orga8a5162">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org3135282">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org1e5fcf9">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org7660336">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org6947040">1.2.4. Electron coordinates</a></li>
|
||||
<li><a href="#org090caf0">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#orgc14c8a7">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org82f5e3c">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org01b24ba">1.2.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1e5931b">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org006629b">1.4. Test</a></li>
|
||||
<li><a href="#org6c534d9">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org4ce3b93">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf79ed49">2. Computation</a>
|
||||
<li><a href="#orgf1357f8">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orga2849c1">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orgcefbc27">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org484eec4">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd1c5382">2.1.2. Compute</a></li>
|
||||
<li><a href="#org13a0c81">2.1.3. Test</a></li>
|
||||
<li><a href="#org0c42856">2.1.1. Get</a></li>
|
||||
<li><a href="#org2dd479f">2.1.2. Compute</a></li>
|
||||
<li><a href="#org80b2ae0">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaac8856">2.2. Electron-electron rescaled distances</a>
|
||||
<li><a href="#org886495f">2.2. Electron-electron rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org9d66f22">2.2.1. Get</a></li>
|
||||
<li><a href="#orge519c43">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgff5a353">2.2.3. Test</a></li>
|
||||
<li><a href="#org03d2c91">2.2.1. Get</a></li>
|
||||
<li><a href="#org802bd5f">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgf73dc8f">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc176541">2.3. Electron-electron rescaled distance gradients and Laplacian with respect to electron coords</a>
|
||||
<li><a href="#orgd5a99f4">2.3. Electron-electron rescaled distance gradients and Laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org1064725">2.3.1. Get</a></li>
|
||||
<li><a href="#org455e32a">2.3.2. Compute</a></li>
|
||||
<li><a href="#org495f05c">2.3.3. Test</a></li>
|
||||
<li><a href="#org045342f">2.3.1. Get</a></li>
|
||||
<li><a href="#orgfde5592">2.3.2. Compute</a></li>
|
||||
<li><a href="#org99bce5b">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org663c716">2.4. Electron-electron potential</a>
|
||||
<li><a href="#org8f044a3">2.4. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#orge69572b">2.4.1. Get</a></li>
|
||||
<li><a href="#orgd4d4add">2.4.2. Compute</a></li>
|
||||
<li><a href="#org8ed6dc9">2.4.3. Test</a></li>
|
||||
<li><a href="#org0d6f698">2.4.1. Get</a></li>
|
||||
<li><a href="#org94f24b8">2.4.2. Compute</a></li>
|
||||
<li><a href="#org4e32003">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf2d69df">2.5. Electron-nucleus distances</a>
|
||||
<li><a href="#org2254177">2.5. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgf5def39">2.5.1. Get</a></li>
|
||||
<li><a href="#orgda5f7a4">2.5.2. Compute</a></li>
|
||||
<li><a href="#org609cee3">2.5.3. Test</a></li>
|
||||
<li><a href="#org6e67f65">2.5.1. Get</a></li>
|
||||
<li><a href="#orgfedd336">2.5.2. Compute</a></li>
|
||||
<li><a href="#orgd89f145">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3fa77de">2.6. Electron-nucleus rescaled distances</a>
|
||||
<li><a href="#org733b8ea">2.6. Electron-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgaaf5b2d">2.6.1. Get</a></li>
|
||||
<li><a href="#org638ce47">2.6.2. Compute</a></li>
|
||||
<li><a href="#orge9f3bc0">2.6.3. Test</a></li>
|
||||
<li><a href="#org996e428">2.6.1. Get</a></li>
|
||||
<li><a href="#org8e379a3">2.6.2. Compute</a></li>
|
||||
<li><a href="#org4bf4161">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf9f63bd">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#org51a9e89">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org39f076b">2.7.1. Get</a></li>
|
||||
<li><a href="#org276e53a">2.7.2. Compute</a></li>
|
||||
<li><a href="#org43f62f6">2.7.3. Test</a></li>
|
||||
<li><a href="#org5a94138">2.7.1. Get</a></li>
|
||||
<li><a href="#org330fc52">2.7.2. Compute</a></li>
|
||||
<li><a href="#org0535b97">2.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org70a5f8b">2.8. Electron-nucleus potential</a>
|
||||
<li><a href="#orgfd06afb">2.8. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgfb903c6">2.8.1. Get</a></li>
|
||||
<li><a href="#orgc5e3880">2.8.2. Compute</a></li>
|
||||
<li><a href="#org28ceed8">2.8.3. Test</a></li>
|
||||
<li><a href="#org61b8073">2.8.1. Get</a></li>
|
||||
<li><a href="#org21e3cf5">2.8.2. Compute</a></li>
|
||||
<li><a href="#org6ac843b">2.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org66b2c9f">2.9. Generate initial coordinates</a></li>
|
||||
<li><a href="#org2e49721">2.9. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6aba778" class="outline-2">
|
||||
<h2 id="org6aba778"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org9e29ac1" class="outline-2">
|
||||
<h2 id="org9e29ac1"><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-org76b0f65" class="outline-3">
|
||||
<h3 id="org76b0f65"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgc67a1dc" class="outline-3">
|
||||
<h3 id="orgc67a1dc"><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-org52729da" class="outline-3">
|
||||
<h3 id="org52729da"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orga8a5162" class="outline-3">
|
||||
<h3 id="orga8a5162"><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-org3135282" class="outline-4">
|
||||
<h4 id="org3135282"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org090caf0" class="outline-4">
|
||||
<h4 id="org090caf0"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e5fcf9" class="outline-4">
|
||||
<h4 id="org1e5fcf9"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-orgc14c8a7" class="outline-4">
|
||||
<h4 id="orgc14c8a7"><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-org7660336" class="outline-4">
|
||||
<h4 id="org7660336"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
<div id="outline-container-org82f5e3c" class="outline-4">
|
||||
<h4 id="org82f5e3c"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6947040" class="outline-4">
|
||||
<h4 id="org6947040"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org01b24ba" class="outline-4">
|
||||
<h4 id="org01b24ba"><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-org1e5931b" class="outline-3">
|
||||
<h3 id="org1e5931b"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org6c534d9" class="outline-3">
|
||||
<h3 id="org6c534d9"><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-org006629b" class="outline-3">
|
||||
<h3 id="org006629b"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org4ce3b93" class="outline-3">
|
||||
<h3 id="org4ce3b93"><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-orgf79ed49" class="outline-2">
|
||||
<h2 id="orgf79ed49"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgf1357f8" class="outline-2">
|
||||
<h2 id="orgf1357f8"><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-orga2849c1" class="outline-3">
|
||||
<h3 id="orga2849c1"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orgcefbc27" class="outline-3">
|
||||
<h3 id="orgcefbc27"><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-org484eec4" class="outline-4">
|
||||
<h4 id="org484eec4"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org0c42856" class="outline-4">
|
||||
<h4 id="org0c42856"><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-orgd1c5382" class="outline-4">
|
||||
<h4 id="orgd1c5382"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org2dd479f" class="outline-4">
|
||||
<h4 id="org2dd479f"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgc6622b2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5d33a88" 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-org13a0c81" class="outline-4">
|
||||
<h4 id="org13a0c81"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org80b2ae0" class="outline-4">
|
||||
<h4 id="org80b2ae0"><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-orgaac8856" class="outline-3">
|
||||
<h3 id="orgaac8856"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div id="outline-container-org886495f" class="outline-3">
|
||||
<h3 id="org886495f"><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-org9d66f22" class="outline-4">
|
||||
<h4 id="org9d66f22"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org03d2c91" class="outline-4">
|
||||
<h4 id="org03d2c91"><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-orge519c43" class="outline-4">
|
||||
<h4 id="orge519c43"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org802bd5f" class="outline-4">
|
||||
<h4 id="org802bd5f"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org03639c3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbcc610d" 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-orgff5a353" class="outline-4">
|
||||
<h4 id="orgff5a353"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgf73dc8f" class="outline-4">
|
||||
<h4 id="orgf73dc8f"><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-orgc176541" class="outline-3">
|
||||
<h3 id="orgc176541"><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-orgd5a99f4" class="outline-3">
|
||||
<h3 id="orgd5a99f4"><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-org1064725" class="outline-4">
|
||||
<h4 id="org1064725"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org045342f" class="outline-4">
|
||||
<h4 id="org045342f"><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-org455e32a" class="outline-4">
|
||||
<h4 id="org455e32a"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgfde5592" class="outline-4">
|
||||
<h4 id="orgfde5592"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org2957ac8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8f685b8" 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-org495f05c" class="outline-4">
|
||||
<h4 id="org495f05c"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org99bce5b" class="outline-4">
|
||||
<h4 id="org99bce5b"><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-org663c716" class="outline-3">
|
||||
<h3 id="org663c716"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org8f044a3" class="outline-3">
|
||||
<h3 id="org8f044a3"><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-orge69572b" class="outline-4">
|
||||
<h4 id="orge69572b"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org0d6f698" class="outline-4">
|
||||
<h4 id="org0d6f698"><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-orgd4d4add" class="outline-4">
|
||||
<h4 id="orgd4d4add"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org94f24b8" class="outline-4">
|
||||
<h4 id="org94f24b8"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org5521fc4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6165c3f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1666,8 +1666,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8ed6dc9" class="outline-4">
|
||||
<h4 id="org8ed6dc9"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org4e32003" class="outline-4">
|
||||
<h4 id="org4e32003"><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-orgf2d69df" class="outline-3">
|
||||
<h3 id="orgf2d69df"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org2254177" class="outline-3">
|
||||
<h3 id="org2254177"><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-orgf5def39" class="outline-4">
|
||||
<h4 id="orgf5def39"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-org6e67f65" class="outline-4">
|
||||
<h4 id="org6e67f65"><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-orgda5f7a4" class="outline-4">
|
||||
<h4 id="orgda5f7a4"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-orgfedd336" class="outline-4">
|
||||
<h4 id="orgfedd336"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="org0ffb434" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org256b06f" 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-org609cee3" class="outline-4">
|
||||
<h4 id="org609cee3"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-orgd89f145" class="outline-4">
|
||||
<h4 id="orgd89f145"><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-org3fa77de" class="outline-3">
|
||||
<h3 id="org3fa77de"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org733b8ea" class="outline-3">
|
||||
<h3 id="org733b8ea"><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-orgaaf5b2d" class="outline-4">
|
||||
<h4 id="orgaaf5b2d"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-org996e428" class="outline-4">
|
||||
<h4 id="org996e428"><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-org638ce47" class="outline-4">
|
||||
<h4 id="org638ce47"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org8e379a3" class="outline-4">
|
||||
<h4 id="org8e379a3"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="orgdfeba0e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfe5474b" 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-orge9f3bc0" class="outline-4">
|
||||
<h4 id="orge9f3bc0"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-org4bf4161" class="outline-4">
|
||||
<h4 id="org4bf4161"><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-orgf9f63bd" class="outline-3">
|
||||
<h3 id="orgf9f63bd"><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-org51a9e89" class="outline-3">
|
||||
<h3 id="org51a9e89"><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-org39f076b" class="outline-4">
|
||||
<h4 id="org39f076b"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-org5a94138" class="outline-4">
|
||||
<h4 id="org5a94138"><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-org276e53a" class="outline-4">
|
||||
<h4 id="org276e53a"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-org330fc52" class="outline-4">
|
||||
<h4 id="org330fc52"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="org10a2a82" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4823acb" 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-org43f62f6" class="outline-4">
|
||||
<h4 id="org43f62f6"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-org0535b97" class="outline-4">
|
||||
<h4 id="org0535b97"><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-org70a5f8b" class="outline-3">
|
||||
<h3 id="org70a5f8b"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-orgfd06afb" class="outline-3">
|
||||
<h3 id="orgfd06afb"><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-orgfb903c6" class="outline-4">
|
||||
<h4 id="orgfb903c6"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-org61b8073" class="outline-4">
|
||||
<h4 id="org61b8073"><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-orgc5e3880" class="outline-4">
|
||||
<h4 id="orgc5e3880"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org21e3cf5" class="outline-4">
|
||||
<h4 id="org21e3cf5"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="orgb9c3da1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org06ec85e" 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-org28ceed8" class="outline-4">
|
||||
<h4 id="org28ceed8"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-org6ac843b" class="outline-4">
|
||||
<h4 id="org6ac843b"><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-org66b2c9f" class="outline-3">
|
||||
<h3 id="org66b2c9f"><span class="section-number-3">2.9</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org2e49721" class="outline-3">
|
||||
<h3 id="org2e49721"><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: 2022-06-15 Wed 09:12</p>
|
||||
<p class="date">Created: 2022-06-15 Wed 09:38</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>
|
||||
<!-- 2022-06-15 Wed 09:12 -->
|
||||
<!-- 2022-06-15 Wed 09:37 -->
|
||||
<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="#orgdcead76">-</a></li>
|
||||
<li><a href="#org2089828">1. Decoding errors</a></li>
|
||||
<li><a href="#orge438d9a">2. Data structure in context</a></li>
|
||||
<li><a href="#orgb925ce2">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgdfe3029">4. Get the error</a></li>
|
||||
<li><a href="#org183c434">5. Failing</a></li>
|
||||
<li><a href="#org00712b5">-</a></li>
|
||||
<li><a href="#org9d7b829">1. Decoding errors</a></li>
|
||||
<li><a href="#org2090d78">2. Data structure in context</a></li>
|
||||
<li><a href="#orgf9767d9">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org701cbe2">4. Get the error</a></li>
|
||||
<li><a href="#org813463d">5. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdcead76" class="outline-2">
|
||||
<h2 id="orgdcead76">-</h2>
|
||||
<div class="outline-text-2" id="text-orgdcead76">
|
||||
<div id="outline-container-org00712b5" class="outline-2">
|
||||
<h2 id="org00712b5">-</h2>
|
||||
<div class="outline-text-2" id="text-org00712b5">
|
||||
<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="org3665cf4"><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="org539c43b"><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="org9230b83" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgda443d1" 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-org2089828" class="outline-2">
|
||||
<h2 id="org2089828"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org9d7b829" class="outline-2">
|
||||
<h2 id="org9d7b829"><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-orge438d9a" class="outline-2">
|
||||
<h2 id="orge438d9a"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org2090d78" class="outline-2">
|
||||
<h2 id="org2090d78"><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-orgb925ce2" class="outline-2">
|
||||
<h2 id="orgb925ce2"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-orgf9767d9" class="outline-2">
|
||||
<h2 id="orgf9767d9"><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-orgdfe3029" class="outline-2">
|
||||
<h2 id="orgdfe3029"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org701cbe2" class="outline-2">
|
||||
<h2 id="org701cbe2"><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-org183c434" class="outline-2">
|
||||
<h2 id="org183c434"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org813463d" class="outline-2">
|
||||
<h2 id="org813463d"><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: 2022-06-15 Wed 09:12</p>
|
||||
<p class="date">Created: 2022-06-15 Wed 09:37</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>
|
||||
<!-- 2022-06-15 Wed 09:12 -->
|
||||
<!-- 2022-06-15 Wed 09:38 -->
|
||||
<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="#orgc297673">1. Introduction</a></li>
|
||||
<li><a href="#orgfdc1caf">2. Context</a>
|
||||
<li><a href="#org03814ac">1. Introduction</a></li>
|
||||
<li><a href="#orgc1d86af">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org9c3920d">2.1. Data structure</a></li>
|
||||
<li><a href="#org29276b3">2.2. Access functions</a></li>
|
||||
<li><a href="#orgee13ad0">2.3. Initialization functions</a></li>
|
||||
<li><a href="#org64ce79d">2.4. Test</a></li>
|
||||
<li><a href="#org7786423">2.1. Data structure</a></li>
|
||||
<li><a href="#org3495fd9">2.2. Access functions</a></li>
|
||||
<li><a href="#org39698eb">2.3. Initialization functions</a></li>
|
||||
<li><a href="#orgfb8117c">2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0847dfd">3. Computation</a>
|
||||
<li><a href="#orgd01375b">3. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org30cdf1e">3.1. Asymptotic component for \(J_{ee}\)</a>
|
||||
<li><a href="#orgb60ca6c">3.1. Asymptotic component for \(J_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgd6ad0b9">3.1.1. Get</a></li>
|
||||
<li><a href="#org11651c3">3.1.2. Compute</a></li>
|
||||
<li><a href="#org6ee66fb">3.1.3. Test</a></li>
|
||||
<li><a href="#orgb794a2c">3.1.1. Get</a></li>
|
||||
<li><a href="#org2fd9915">3.1.2. Compute</a></li>
|
||||
<li><a href="#org6b7ae32">3.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb42a881">3.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<li><a href="#org599fc37">3.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgffd877e">3.2.1. Get</a></li>
|
||||
<li><a href="#orgecde6fd">3.2.2. Compute</a></li>
|
||||
<li><a href="#org82c6966">3.2.3. Test</a></li>
|
||||
<li><a href="#orgbc96cdd">3.2.1. Get</a></li>
|
||||
<li><a href="#org96f6a8f">3.2.2. Compute</a></li>
|
||||
<li><a href="#org6c23459">3.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3d30158">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<li><a href="#orgb406c99">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org3955026">3.3.1. Get</a></li>
|
||||
<li><a href="#orgd15ae64">3.3.2. Compute</a></li>
|
||||
<li><a href="#orga38acae">3.3.3. Test</a></li>
|
||||
<li><a href="#orga32d8fc">3.3.1. Get</a></li>
|
||||
<li><a href="#org971a609">3.3.2. Compute</a></li>
|
||||
<li><a href="#orgb2aa558">3.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc2cabc9">3.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<li><a href="#org1aad68e">3.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org5bbba5d">3.4.1. Get</a></li>
|
||||
<li><a href="#orgefd9e33">3.4.2. Compute</a></li>
|
||||
<li><a href="#orge1213ae">3.4.3. Test</a></li>
|
||||
<li><a href="#org04380bd">3.4.1. Get</a></li>
|
||||
<li><a href="#org9e40bc9">3.4.2. Compute</a></li>
|
||||
<li><a href="#orgb0fd8c7">3.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgeb7d667">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<li><a href="#orga544c44">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgd7ac475">3.5.1. Get</a></li>
|
||||
<li><a href="#org12a666e">3.5.2. Compute</a></li>
|
||||
<li><a href="#orgc3f596d">3.5.3. Test</a></li>
|
||||
<li><a href="#org3dcf3d4">3.5.1. Get</a></li>
|
||||
<li><a href="#orgd6c2e73">3.5.2. Compute</a></li>
|
||||
<li><a href="#org76ef45d">3.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3d08c17">3.6. Electron-electron rescaled distances for each order</a>
|
||||
<li><a href="#org5d9ed46">3.6. Electron-electron rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#orgaf44189">3.6.1. Get</a></li>
|
||||
<li><a href="#org6df5b00">3.6.2. Compute</a></li>
|
||||
<li><a href="#orgbbe6cd4">3.6.3. Test</a></li>
|
||||
<li><a href="#org8d7fe0e">3.6.1. Get</a></li>
|
||||
<li><a href="#orgba6b94a">3.6.2. Compute</a></li>
|
||||
<li><a href="#org825abdd">3.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf8bf1a3">3.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#orgd258557">3.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgd68c048">3.7.1. Get</a></li>
|
||||
<li><a href="#orge97fafc">3.7.2. Compute</a></li>
|
||||
<li><a href="#orgbd8db2d">3.7.3. Test</a></li>
|
||||
<li><a href="#orgaafed40">3.7.1. Get</a></li>
|
||||
<li><a href="#org2be8262">3.7.2. Compute</a></li>
|
||||
<li><a href="#orgc981d1e">3.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgadaaaa2">3.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<li><a href="#org4fbb304">3.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#org9c6ad3c">3.8.1. Get</a></li>
|
||||
<li><a href="#orge2a4609">3.8.2. Compute</a></li>
|
||||
<li><a href="#org6db85db">3.8.3. Test</a></li>
|
||||
<li><a href="#orgd3d6b09">3.8.1. Get</a></li>
|
||||
<li><a href="#orgaa9e16a">3.8.2. Compute</a></li>
|
||||
<li><a href="#org310db44">3.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6791ac7">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#orgf466f83">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org09a3c47">3.9.1. Get</a></li>
|
||||
<li><a href="#org0a694e7">3.9.2. Compute</a></li>
|
||||
<li><a href="#orgb3da64e">3.9.3. Test</a></li>
|
||||
<li><a href="#orgb95f5ef">3.9.1. Get</a></li>
|
||||
<li><a href="#orgd0f7f36">3.9.2. Compute</a></li>
|
||||
<li><a href="#orgbca1fe3">3.9.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3fb5292">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org679fc42">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orge5c66a1">3.10.1. Get</a></li>
|
||||
<li><a href="#orga1bbf1b">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#org0604228">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#orge2ea5bb">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org8f2ea3a">3.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#org8e408b7">3.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#org7b9d769">3.10.7. Test</a></li>
|
||||
<li><a href="#orge0697ae">3.10.1. Get</a></li>
|
||||
<li><a href="#orgd721572">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#org8d98f0b">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#orgf8a763d">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org1d9a64b">3.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#orged3b5d9">3.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#org3461bcc">3.10.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org164b588">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#orgffa3938">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org1e7a316">3.11.1. Get</a></li>
|
||||
<li><a href="#org6a5b92d">3.11.2. Compute naive</a></li>
|
||||
<li><a href="#orge35f71a">3.11.3. Compute</a></li>
|
||||
<li><a href="#org3151615">3.11.4. Test</a></li>
|
||||
<li><a href="#org1639d43">3.11.1. Get</a></li>
|
||||
<li><a href="#org6a4d5c0">3.11.2. Compute naive</a></li>
|
||||
<li><a href="#org0261fca">3.11.3. Compute</a></li>
|
||||
<li><a href="#org00cf653">3.11.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org422b533">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<li><a href="#org4ae547e">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<ul>
|
||||
<li><a href="#orga6d8bba">3.12.1. Get</a></li>
|
||||
<li><a href="#orgbdcfd25">3.12.2. Compute Naive</a></li>
|
||||
<li><a href="#orgd733d49">3.12.3. Compute</a></li>
|
||||
<li><a href="#org70028dc">3.12.4. Test</a></li>
|
||||
<li><a href="#orga4365d0">3.12.1. Get</a></li>
|
||||
<li><a href="#orgd4b8501">3.12.2. Compute Naive</a></li>
|
||||
<li><a href="#org45bd7be">3.12.3. Compute</a></li>
|
||||
<li><a href="#orge141c88">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-orgc297673" class="outline-2">
|
||||
<h2 id="orgc297673"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org03814ac" class="outline-2">
|
||||
<h2 id="org03814ac"><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-orgfdc1caf" class="outline-2">
|
||||
<h2 id="orgfdc1caf"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orgc1d86af" class="outline-2">
|
||||
<h2 id="orgc1d86af"><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="orgea5fb8e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2255835" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -833,8 +833,8 @@ computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c3920d" class="outline-3">
|
||||
<h3 id="org9c3920d"><span class="section-number-3">2.1</span> Data structure</h3>
|
||||
<div id="outline-container-org7786423" class="outline-3">
|
||||
<h3 id="org7786423"><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-org29276b3" class="outline-3">
|
||||
<h3 id="org29276b3"><span class="section-number-3">2.2</span> Access functions</h3>
|
||||
<div id="outline-container-org3495fd9" class="outline-3">
|
||||
<h3 id="org3495fd9"><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-orgee13ad0" class="outline-3">
|
||||
<h3 id="orgee13ad0"><span class="section-number-3">2.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org39698eb" class="outline-3">
|
||||
<h3 id="org39698eb"><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-org64ce79d" class="outline-3">
|
||||
<h3 id="org64ce79d"><span class="section-number-3">2.4</span> Test</h3>
|
||||
<div id="outline-container-orgfb8117c" class="outline-3">
|
||||
<h3 id="orgfb8117c"><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-org0847dfd" class="outline-2">
|
||||
<h2 id="org0847dfd"><span class="section-number-2">3</span> Computation</h2>
|
||||
<div id="outline-container-orgd01375b" class="outline-2">
|
||||
<h2 id="orgd01375b"><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-org30cdf1e" class="outline-3">
|
||||
<h3 id="org30cdf1e"><span class="section-number-3">3.1</span> Asymptotic component for \(J_{ee}\)</h3>
|
||||
<div id="outline-container-orgb60ca6c" class="outline-3">
|
||||
<h3 id="orgb60ca6c"><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-orgd6ad0b9" class="outline-4">
|
||||
<h4 id="orgd6ad0b9"><span class="section-number-4">3.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgb794a2c" class="outline-4">
|
||||
<h4 id="orgb794a2c"><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-org11651c3" class="outline-4">
|
||||
<h4 id="org11651c3"><span class="section-number-4">3.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org2fd9915" class="outline-4">
|
||||
<h4 id="org2fd9915"><span class="section-number-4">3.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="orgcb50fdc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3983e53" 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-org6ee66fb" class="outline-4">
|
||||
<h4 id="org6ee66fb"><span class="section-number-4">3.1.3</span> Test</h4>
|
||||
<div id="outline-container-org6b7ae32" class="outline-4">
|
||||
<h4 id="org6b7ae32"><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-orgb42a881" class="outline-3">
|
||||
<h3 id="orgb42a881"><span class="section-number-3">3.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div id="outline-container-org599fc37" class="outline-3">
|
||||
<h3 id="org599fc37"><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-orgffd877e" class="outline-4">
|
||||
<h4 id="orgffd877e"><span class="section-number-4">3.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgbc96cdd" class="outline-4">
|
||||
<h4 id="orgbc96cdd"><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-orgecde6fd" class="outline-4">
|
||||
<h4 id="orgecde6fd"><span class="section-number-4">3.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org96f6a8f" class="outline-4">
|
||||
<h4 id="org96f6a8f"><span class="section-number-4">3.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-2-2">
|
||||
<table id="org1a6b580" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0ed38b0" 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-org82c6966" class="outline-4">
|
||||
<h4 id="org82c6966"><span class="section-number-4">3.2.3</span> Test</h4>
|
||||
<div id="outline-container-org6c23459" class="outline-4">
|
||||
<h4 id="org6c23459"><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-org3d30158" class="outline-3">
|
||||
<h3 id="org3d30158"><span class="section-number-3">3.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div id="outline-container-orgb406c99" class="outline-3">
|
||||
<h3 id="orgb406c99"><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-org3955026" class="outline-4">
|
||||
<h4 id="org3955026"><span class="section-number-4">3.3.1</span> Get</h4>
|
||||
<div id="outline-container-orga32d8fc" class="outline-4">
|
||||
<h4 id="orga32d8fc"><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-orgd15ae64" class="outline-4">
|
||||
<h4 id="orgd15ae64"><span class="section-number-4">3.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org971a609" class="outline-4">
|
||||
<h4 id="org971a609"><span class="section-number-4">3.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-3-2">
|
||||
<table id="orgf34b035" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org304364f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2055,8 +2055,8 @@ TODO: Add equation
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-orga38acae" class="outline-4">
|
||||
<h4 id="orga38acae"><span class="section-number-4">3.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgb2aa558" class="outline-4">
|
||||
<h4 id="orgb2aa558"><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-orgc2cabc9" class="outline-3">
|
||||
<h3 id="orgc2cabc9"><span class="section-number-3">3.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div id="outline-container-org1aad68e" class="outline-3">
|
||||
<h3 id="org1aad68e"><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-org5bbba5d" class="outline-4">
|
||||
<h4 id="org5bbba5d"><span class="section-number-4">3.4.1</span> Get</h4>
|
||||
<div id="outline-container-org04380bd" class="outline-4">
|
||||
<h4 id="org04380bd"><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-orgefd9e33" class="outline-4">
|
||||
<h4 id="orgefd9e33"><span class="section-number-4">3.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org9e40bc9" class="outline-4">
|
||||
<h4 id="org9e40bc9"><span class="section-number-4">3.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-4-2">
|
||||
<table id="org6a72f4c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb8529d0" 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-orge1213ae" class="outline-4">
|
||||
<h4 id="orge1213ae"><span class="section-number-4">3.4.3</span> Test</h4>
|
||||
<div id="outline-container-orgb0fd8c7" class="outline-4">
|
||||
<h4 id="orgb0fd8c7"><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-orgeb7d667" class="outline-3">
|
||||
<h3 id="orgeb7d667"><span class="section-number-3">3.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div id="outline-container-orga544c44" class="outline-3">
|
||||
<h3 id="orga544c44"><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-orgd7ac475" class="outline-4">
|
||||
<h4 id="orgd7ac475"><span class="section-number-4">3.5.1</span> Get</h4>
|
||||
<div id="outline-container-org3dcf3d4" class="outline-4">
|
||||
<h4 id="org3dcf3d4"><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-org12a666e" class="outline-4">
|
||||
<h4 id="org12a666e"><span class="section-number-4">3.5.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd6c2e73" class="outline-4">
|
||||
<h4 id="orgd6c2e73"><span class="section-number-4">3.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-5-2">
|
||||
<table id="orgd254fe9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgccb6de8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2616,8 +2616,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc3f596d" class="outline-4">
|
||||
<h4 id="orgc3f596d"><span class="section-number-4">3.5.3</span> Test</h4>
|
||||
<div id="outline-container-org76ef45d" class="outline-4">
|
||||
<h4 id="org76ef45d"><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-org3d08c17" class="outline-3">
|
||||
<h3 id="org3d08c17"><span class="section-number-3">3.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div id="outline-container-org5d9ed46" class="outline-3">
|
||||
<h3 id="org5d9ed46"><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-orgaf44189" class="outline-4">
|
||||
<h4 id="orgaf44189"><span class="section-number-4">3.6.1</span> Get</h4>
|
||||
<div id="outline-container-org8d7fe0e" class="outline-4">
|
||||
<h4 id="org8d7fe0e"><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-org6df5b00" class="outline-4">
|
||||
<h4 id="org6df5b00"><span class="section-number-4">3.6.2</span> Compute</h4>
|
||||
<div id="outline-container-orgba6b94a" class="outline-4">
|
||||
<h4 id="orgba6b94a"><span class="section-number-4">3.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-6-2">
|
||||
<table id="org3711c56" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb328005" 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-orgbbe6cd4" class="outline-4">
|
||||
<h4 id="orgbbe6cd4"><span class="section-number-4">3.6.3</span> Test</h4>
|
||||
<div id="outline-container-org825abdd" class="outline-4">
|
||||
<h4 id="org825abdd"><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-orgf8bf1a3" class="outline-3">
|
||||
<h3 id="orgf8bf1a3"><span class="section-number-3">3.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-orgd258557" class="outline-3">
|
||||
<h3 id="orgd258557"><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-orgd68c048" class="outline-4">
|
||||
<h4 id="orgd68c048"><span class="section-number-4">3.7.1</span> Get</h4>
|
||||
<div id="outline-container-orgaafed40" class="outline-4">
|
||||
<h4 id="orgaafed40"><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-orge97fafc" class="outline-4">
|
||||
<h4 id="orge97fafc"><span class="section-number-4">3.7.2</span> Compute</h4>
|
||||
<div id="outline-container-org2be8262" class="outline-4">
|
||||
<h4 id="org2be8262"><span class="section-number-4">3.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-7-2">
|
||||
<table id="org97e1f3f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc9639fa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3236,8 +3236,8 @@ TODO: write formulae
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbd8db2d" class="outline-4">
|
||||
<h4 id="orgbd8db2d"><span class="section-number-4">3.7.3</span> Test</h4>
|
||||
<div id="outline-container-orgc981d1e" class="outline-4">
|
||||
<h4 id="orgc981d1e"><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-orgadaaaa2" class="outline-3">
|
||||
<h3 id="orgadaaaa2"><span class="section-number-3">3.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div id="outline-container-org4fbb304" class="outline-3">
|
||||
<h3 id="org4fbb304"><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-org9c6ad3c" class="outline-4">
|
||||
<h4 id="org9c6ad3c"><span class="section-number-4">3.8.1</span> Get</h4>
|
||||
<div id="outline-container-orgd3d6b09" class="outline-4">
|
||||
<h4 id="orgd3d6b09"><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-orge2a4609" class="outline-4">
|
||||
<h4 id="orge2a4609"><span class="section-number-4">3.8.2</span> Compute</h4>
|
||||
<div id="outline-container-orgaa9e16a" class="outline-4">
|
||||
<h4 id="orgaa9e16a"><span class="section-number-4">3.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-8-2">
|
||||
<table id="org436ebed" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0df5da2" 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-org6db85db" class="outline-4">
|
||||
<h4 id="org6db85db"><span class="section-number-4">3.8.3</span> Test</h4>
|
||||
<div id="outline-container-org310db44" class="outline-4">
|
||||
<h4 id="org310db44"><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-org6791ac7" class="outline-3">
|
||||
<h3 id="org6791ac7"><span class="section-number-3">3.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-orgf466f83" class="outline-3">
|
||||
<h3 id="orgf466f83"><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-org09a3c47" class="outline-4">
|
||||
<h4 id="org09a3c47"><span class="section-number-4">3.9.1</span> Get</h4>
|
||||
<div id="outline-container-orgb95f5ef" class="outline-4">
|
||||
<h4 id="orgb95f5ef"><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-org0a694e7" class="outline-4">
|
||||
<h4 id="org0a694e7"><span class="section-number-4">3.9.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd0f7f36" class="outline-4">
|
||||
<h4 id="orgd0f7f36"><span class="section-number-4">3.9.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-9-2">
|
||||
<table id="orgffd21e6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4fb48e9" 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-orgb3da64e" class="outline-4">
|
||||
<h4 id="orgb3da64e"><span class="section-number-4">3.9.3</span> Test</h4>
|
||||
<div id="outline-container-orgbca1fe3" class="outline-4">
|
||||
<h4 id="orgbca1fe3"><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-org3fb5292" class="outline-3">
|
||||
<h3 id="org3fb5292"><span class="section-number-3">3.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-org679fc42" class="outline-3">
|
||||
<h3 id="org679fc42"><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-orge5c66a1" class="outline-4">
|
||||
<h4 id="orge5c66a1"><span class="section-number-4">3.10.1</span> Get</h4>
|
||||
<div id="outline-container-orge0697ae" class="outline-4">
|
||||
<h4 id="orge0697ae"><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-orga1bbf1b" class="outline-4">
|
||||
<h4 id="orga1bbf1b"><span class="section-number-4">3.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div id="outline-container-orgd721572" class="outline-4">
|
||||
<h4 id="orgd721572"><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="org53300c4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge0b519a" 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-org0604228" class="outline-4">
|
||||
<h4 id="org0604228"><span class="section-number-4">3.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div id="outline-container-org8d98f0b" class="outline-4">
|
||||
<h4 id="org8d98f0b"><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="org25dc681" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org89ddf65" 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-orge2ea5bb" class="outline-4">
|
||||
<h4 id="orge2ea5bb"><span class="section-number-4">3.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div id="outline-container-orgf8a763d" class="outline-4">
|
||||
<h4 id="orgf8a763d"><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="org746990f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5d83375" 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-org8f2ea3a" class="outline-4">
|
||||
<h4 id="org8f2ea3a"><span class="section-number-4">3.10.5</span> Compute tmp<sub>c</sub></h4>
|
||||
<div id="outline-container-org1d9a64b" class="outline-4">
|
||||
<h4 id="org1d9a64b"><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="org882cd6a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge6716f5" 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-org8e408b7" class="outline-4">
|
||||
<h4 id="org8e408b7"><span class="section-number-4">3.10.6</span> Compute dtmp<sub>c</sub></h4>
|
||||
<div id="outline-container-orged3b5d9" class="outline-4">
|
||||
<h4 id="orged3b5d9"><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="orga340bc5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2604f08" 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-org7b9d769" class="outline-4">
|
||||
<h4 id="org7b9d769"><span class="section-number-4">3.10.7</span> Test</h4>
|
||||
<div id="outline-container-org3461bcc" class="outline-4">
|
||||
<h4 id="org3461bcc"><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-org164b588" class="outline-3">
|
||||
<h3 id="org164b588"><span class="section-number-3">3.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-orgffa3938" class="outline-3">
|
||||
<h3 id="orgffa3938"><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-org1e7a316" class="outline-4">
|
||||
<h4 id="org1e7a316"><span class="section-number-4">3.11.1</span> Get</h4>
|
||||
<div id="outline-container-org1639d43" class="outline-4">
|
||||
<h4 id="org1639d43"><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-org6a5b92d" class="outline-4">
|
||||
<h4 id="org6a5b92d"><span class="section-number-4">3.11.2</span> Compute naive</h4>
|
||||
<div id="outline-container-org6a4d5c0" class="outline-4">
|
||||
<h4 id="org6a4d5c0"><span class="section-number-4">3.11.2</span> Compute naive</h4>
|
||||
<div class="outline-text-4" id="text-3-11-2">
|
||||
<table id="orgae37551" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org16f2e65" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4902,10 +4902,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge35f71a" class="outline-4">
|
||||
<h4 id="orge35f71a"><span class="section-number-4">3.11.3</span> Compute</h4>
|
||||
<div id="outline-container-org0261fca" class="outline-4">
|
||||
<h4 id="org0261fca"><span class="section-number-4">3.11.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-11-3">
|
||||
<table id="orgea7d453" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org512138f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5079,8 +5079,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3151615" class="outline-4">
|
||||
<h4 id="org3151615"><span class="section-number-4">3.11.4</span> Test</h4>
|
||||
<div id="outline-container-org00cf653" class="outline-4">
|
||||
<h4 id="org00cf653"><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-org422b533" class="outline-3">
|
||||
<h3 id="org422b533"><span class="section-number-3">3.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div id="outline-container-org4ae547e" class="outline-3">
|
||||
<h3 id="org4ae547e"><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-orga6d8bba" class="outline-4">
|
||||
<h4 id="orga6d8bba"><span class="section-number-4">3.12.1</span> Get</h4>
|
||||
<div id="outline-container-orga4365d0" class="outline-4">
|
||||
<h4 id="orga4365d0"><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-orgbdcfd25" class="outline-4">
|
||||
<h4 id="orgbdcfd25"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
|
||||
<div id="outline-container-orgd4b8501" class="outline-4">
|
||||
<h4 id="orgd4b8501"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
|
||||
<div class="outline-text-4" id="text-3-12-2">
|
||||
<table id="org8161328" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb91294d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5340,10 +5340,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd733d49" class="outline-4">
|
||||
<h4 id="orgd733d49"><span class="section-number-4">3.12.3</span> Compute</h4>
|
||||
<div id="outline-container-org45bd7be" class="outline-4">
|
||||
<h4 id="org45bd7be"><span class="section-number-4">3.12.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-12-3">
|
||||
<table id="org81f8634" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5e56a20" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5551,8 +5551,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org70028dc" class="outline-4">
|
||||
<h4 id="org70028dc"><span class="section-number-4">3.12.4</span> Test</h4>
|
||||
<div id="outline-container-orge141c88" class="outline-4">
|
||||
<h4 id="orge141c88"><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: 2022-06-15 Wed 09:12</p>
|
||||
<p class="date">Created: 2022-06-15 Wed 09:38</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>
|
||||
<!-- 2022-06-15 Wed 09:12 -->
|
||||
<!-- 2022-06-15 Wed 09:38 -->
|
||||
<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="#org5521a75">1. Context</a>
|
||||
<li><a href="#org8b7f5d2">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orged52ac8">1.1. Data structure</a></li>
|
||||
<li><a href="#orgcdbdf50">1.1. Data structure</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8b4379b">2. Computation</a>
|
||||
<li><a href="#orgeba5652">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org6b6342b">2.1. Kinetic energy</a>
|
||||
<li><a href="#orgc4b0cbe">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#orge981e2c">2.1.1. Get</a></li>
|
||||
<li><a href="#org7a3cf67">2.1.2. Provide</a></li>
|
||||
<li><a href="#org6331ca9">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org9a0ac85">2.1.4. Test</a></li>
|
||||
<li><a href="#org5b3705d">2.1.1. Get</a></li>
|
||||
<li><a href="#org04dbd56">2.1.2. Provide</a></li>
|
||||
<li><a href="#org3f783aa">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org701f658">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org84b71ae">2.2. Potential energy</a>
|
||||
<li><a href="#org128566c">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgd85b345">2.2.1. Get</a></li>
|
||||
<li><a href="#orgddbc0d2">2.2.2. Provide</a></li>
|
||||
<li><a href="#org0f68b25">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orge2d6edb">2.2.4. Test</a></li>
|
||||
<li><a href="#org911006c">2.2.1. Get</a></li>
|
||||
<li><a href="#orgc1bd03e">2.2.2. Provide</a></li>
|
||||
<li><a href="#org0473cad">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org530bb48">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org42c51da">2.3. Local energy</a>
|
||||
<li><a href="#orgce899e5">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgad43068">2.3.1. Get</a></li>
|
||||
<li><a href="#org7c01c27">2.3.2. Provide</a></li>
|
||||
<li><a href="#org73586d1">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org8291027">2.3.4. Test</a></li>
|
||||
<li><a href="#orgbd476bc">2.3.1. Get</a></li>
|
||||
<li><a href="#orgde219f2">2.3.2. Provide</a></li>
|
||||
<li><a href="#org86fbd50">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org684a147">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org62bab25">2.4. Drift vector</a>
|
||||
<li><a href="#org9cb6312">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#orgfbc9375">2.4.1. Get</a></li>
|
||||
<li><a href="#org61eef67">2.4.2. Provide</a></li>
|
||||
<li><a href="#org4373c04">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org3cd1377">2.4.4. Test</a></li>
|
||||
<li><a href="#org40736d4">2.4.1. Get</a></li>
|
||||
<li><a href="#orge10bc16">2.4.2. Provide</a></li>
|
||||
<li><a href="#orged67efc">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org585f8d8">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-org5521a75" class="outline-2">
|
||||
<h2 id="org5521a75"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org8b7f5d2" class="outline-2">
|
||||
<h2 id="org8b7f5d2"><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-orged52ac8" class="outline-3">
|
||||
<h3 id="orged52ac8"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgcdbdf50" class="outline-3">
|
||||
<h3 id="orgcdbdf50"><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-org8b4379b" class="outline-2">
|
||||
<h2 id="org8b4379b"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgeba5652" class="outline-2">
|
||||
<h2 id="orgeba5652"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org6b6342b" class="outline-3">
|
||||
<h3 id="org6b6342b"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-orgc4b0cbe" class="outline-3">
|
||||
<h3 id="orgc4b0cbe"><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-orge981e2c" class="outline-4">
|
||||
<h4 id="orge981e2c"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org5b3705d" class="outline-4">
|
||||
<h4 id="org5b3705d"><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-org7a3cf67" class="outline-4">
|
||||
<h4 id="org7a3cf67"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org04dbd56" class="outline-4">
|
||||
<h4 id="org04dbd56"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6331ca9" class="outline-4">
|
||||
<h4 id="org6331ca9"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org3f783aa" class="outline-4">
|
||||
<h4 id="org3f783aa"><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="orgeb52b8c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org05e95a7" 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-org9a0ac85" class="outline-4">
|
||||
<h4 id="org9a0ac85"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org701f658" class="outline-4">
|
||||
<h4 id="org701f658"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org84b71ae" class="outline-3">
|
||||
<h3 id="org84b71ae"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org128566c" class="outline-3">
|
||||
<h3 id="org128566c"><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-orgd85b345" class="outline-4">
|
||||
<h4 id="orgd85b345"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org911006c" class="outline-4">
|
||||
<h4 id="org911006c"><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-orgddbc0d2" class="outline-4">
|
||||
<h4 id="orgddbc0d2"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgc1bd03e" class="outline-4">
|
||||
<h4 id="orgc1bd03e"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0f68b25" class="outline-4">
|
||||
<h4 id="org0f68b25"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org0473cad" class="outline-4">
|
||||
<h4 id="org0473cad"><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="org053e1da" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgce0a6bd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -949,12 +949,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge2d6edb" class="outline-4">
|
||||
<h4 id="orge2d6edb"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org530bb48" class="outline-4">
|
||||
<h4 id="org530bb48"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org42c51da" class="outline-3">
|
||||
<h3 id="org42c51da"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-orgce899e5" class="outline-3">
|
||||
<h3 id="orgce899e5"><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-orgad43068" class="outline-4">
|
||||
<h4 id="orgad43068"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgbd476bc" class="outline-4">
|
||||
<h4 id="orgbd476bc"><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-org7c01c27" class="outline-4">
|
||||
<h4 id="org7c01c27"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgde219f2" class="outline-4">
|
||||
<h4 id="orgde219f2"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org73586d1" class="outline-4">
|
||||
<h4 id="org73586d1"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org86fbd50" class="outline-4">
|
||||
<h4 id="org86fbd50"><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="org01ba3b7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcffef05" 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-org8291027" class="outline-4">
|
||||
<h4 id="org8291027"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org684a147" class="outline-4">
|
||||
<h4 id="org684a147"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org62bab25" class="outline-3">
|
||||
<h3 id="org62bab25"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org9cb6312" class="outline-3">
|
||||
<h3 id="org9cb6312"><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-orgfbc9375" class="outline-4">
|
||||
<h4 id="orgfbc9375"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org40736d4" class="outline-4">
|
||||
<h4 id="org40736d4"><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-org61eef67" class="outline-4">
|
||||
<h4 id="org61eef67"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orge10bc16" class="outline-4">
|
||||
<h4 id="orge10bc16"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4373c04" class="outline-4">
|
||||
<h4 id="org4373c04"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-orged67efc" class="outline-4">
|
||||
<h4 id="orged67efc"><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="orgce07618" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org975e01e" 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-org3cd1377" class="outline-4">
|
||||
<h4 id="org3cd1377"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org585f8d8" class="outline-4">
|
||||
<h4 id="org585f8d8"><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: 2022-06-15 Wed 09:12</p>
|
||||
<p class="date">Created: 2022-06-15 Wed 09:38</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>
|
||||
<!-- 2022-06-15 Wed 09:12 -->
|
||||
<!-- 2022-06-15 Wed 09:37 -->
|
||||
<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="#org6921067">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org987928c">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgcd114a9">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org785147b">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org3cbd6a6">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org06bcb99">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6921067" class="outline-2">
|
||||
<h2 id="org6921067"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org785147b" class="outline-2">
|
||||
<h2 id="org785147b"><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-org987928c" class="outline-2">
|
||||
<h2 id="org987928c"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org3cbd6a6" class="outline-2">
|
||||
<h2 id="org3cbd6a6"><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-orgcd114a9" class="outline-2">
|
||||
<h2 id="orgcd114a9"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org06bcb99" class="outline-2">
|
||||
<h2 id="org06bcb99"><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: 2022-06-15 Wed 09:12</p>
|
||||
<p class="date">Created: 2022-06-15 Wed 09:37</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>
|
||||
<!-- 2022-06-15 Wed 09:12 -->
|
||||
<!-- 2022-06-15 Wed 09:38 -->
|
||||
<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="#org1add7a4">1. Context</a>
|
||||
<li><a href="#orgab6c7ab">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org190af5d">1.1. Data structure</a></li>
|
||||
<li><a href="#orga5dfc66">1.2. Access functions</a>
|
||||
<li><a href="#orgb6d214c">1.1. Data structure</a></li>
|
||||
<li><a href="#org0faf8b9">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org9fcdf71">1.2.1. Fortran interfaces</a></li>
|
||||
<li><a href="#orgfafefaa">1.2.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org19d5306">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgf3560f1">1.3. Initialization functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0e12e7d">2. Computation</a>
|
||||
<li><a href="#org0822f5b">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org843ed96">2.1. Computation of MOs: values only</a>
|
||||
<li><a href="#org2ea60db">2.1. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orga7fe37a">2.1.1. Get</a></li>
|
||||
<li><a href="#org609a097">2.1.2. Provide</a></li>
|
||||
<li><a href="#orge047a2e">2.1.3. Compute</a></li>
|
||||
<li><a href="#org8b0e7f0">2.1.4. HPC version</a></li>
|
||||
<li><a href="#org68013e9">2.1.1. Get</a></li>
|
||||
<li><a href="#org2a3d7be">2.1.2. Provide</a></li>
|
||||
<li><a href="#org1d397e5">2.1.3. Compute</a></li>
|
||||
<li><a href="#org339b1a2">2.1.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org20c511c">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#orge00c84f">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org0797a35">2.2.1. Get</a></li>
|
||||
<li><a href="#orgeaff079">2.2.2. Provide</a></li>
|
||||
<li><a href="#org7e18c71">2.2.3. Compute</a></li>
|
||||
<li><a href="#org3c96ab5">2.2.4. HPC version</a></li>
|
||||
<li><a href="#orgd573018">2.2.1. Get</a></li>
|
||||
<li><a href="#org2f855d5">2.2.2. Provide</a></li>
|
||||
<li><a href="#org1687c58">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgb5fedef">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1542746">2.3. Test</a></li>
|
||||
<li><a href="#org9de9188">2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1add7a4" class="outline-2">
|
||||
<h2 id="org1add7a4"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgab6c7ab" class="outline-2">
|
||||
<h2 id="orgab6c7ab"><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-org190af5d" class="outline-3">
|
||||
<h3 id="org190af5d"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgb6d214c" class="outline-3">
|
||||
<h3 id="orgb6d214c"><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-orga5dfc66" class="outline-3">
|
||||
<h3 id="orga5dfc66"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org0faf8b9" class="outline-3">
|
||||
<h3 id="org0faf8b9"><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-org9fcdf71" class="outline-4">
|
||||
<h4 id="org9fcdf71"><span class="section-number-4">1.2.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-orgfafefaa" class="outline-4">
|
||||
<h4 id="orgfafefaa"><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-org19d5306" class="outline-3">
|
||||
<h3 id="org19d5306"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgf3560f1" class="outline-3">
|
||||
<h3 id="orgf3560f1"><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-org0e12e7d" class="outline-2">
|
||||
<h2 id="org0e12e7d"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org0822f5b" class="outline-2">
|
||||
<h2 id="org0822f5b"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org843ed96" class="outline-3">
|
||||
<h3 id="org843ed96"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-org2ea60db" class="outline-3">
|
||||
<h3 id="org2ea60db"><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-orga7fe37a" class="outline-4">
|
||||
<h4 id="orga7fe37a"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org68013e9" class="outline-4">
|
||||
<h4 id="org68013e9"><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-org609a097" class="outline-4">
|
||||
<h4 id="org609a097"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org2a3d7be" class="outline-4">
|
||||
<h4 id="org2a3d7be"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge047a2e" class="outline-4">
|
||||
<h4 id="orge047a2e"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-org1d397e5" class="outline-4">
|
||||
<h4 id="org1d397e5"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org19813e5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org067869a" 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-org8b0e7f0" class="outline-4">
|
||||
<h4 id="org8b0e7f0"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div id="outline-container-org339b1a2" class="outline-4">
|
||||
<h4 id="org339b1a2"><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-org20c511c" class="outline-3">
|
||||
<h3 id="org20c511c"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-orge00c84f" class="outline-3">
|
||||
<h3 id="orge00c84f"><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-org0797a35" class="outline-4">
|
||||
<h4 id="org0797a35"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgd573018" class="outline-4">
|
||||
<h4 id="orgd573018"><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-orgeaff079" class="outline-4">
|
||||
<h4 id="orgeaff079"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org2f855d5" class="outline-4">
|
||||
<h4 id="org2f855d5"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e18c71" class="outline-4">
|
||||
<h4 id="org7e18c71"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org1687c58" class="outline-4">
|
||||
<h4 id="org1687c58"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org2d597b4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org70a6ea3" 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-org3c96ab5" class="outline-4">
|
||||
<h4 id="org3c96ab5"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-orgb5fedef" class="outline-4">
|
||||
<h4 id="orgb5fedef"><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-org1542746" class="outline-3">
|
||||
<h3 id="org1542746"><span class="section-number-3">2.3</span> Test</h3>
|
||||
<div id="outline-container-org9de9188" class="outline-3">
|
||||
<h3 id="org9de9188"><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: 2022-06-15 Wed 09:12</p>
|
||||
<p class="date">Created: 2022-06-15 Wed 09:38</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>
|
||||
<!-- 2022-06-15 Wed 09:12 -->
|
||||
<!-- 2022-06-15 Wed 09:38 -->
|
||||
<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="#org3647aea">1. Context</a>
|
||||
<li><a href="#orgb840436">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org0e38600">1.1. Data structure</a></li>
|
||||
<li><a href="#orgdb0e407">1.2. Access functions</a></li>
|
||||
<li><a href="#orgac02527">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org9190fa8">1.4. Test</a></li>
|
||||
<li><a href="#orgc480b77">1.1. Data structure</a></li>
|
||||
<li><a href="#org045f61c">1.2. Access functions</a></li>
|
||||
<li><a href="#org3fb8288">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org9016084">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0e77d09">2. Computation</a>
|
||||
<li><a href="#org014610c">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org2a71ee4">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org1be9307">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org5183456">2.1.1. Get</a></li>
|
||||
<li><a href="#org84bca4d">2.1.2. Compute</a></li>
|
||||
<li><a href="#org88581f7">2.1.3. Test</a></li>
|
||||
<li><a href="#orgb485d81">2.1.1. Get</a></li>
|
||||
<li><a href="#orgcff074c">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgf20a32d">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9cd353c">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<li><a href="#org2696ec9">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org8485d95">2.2.1. Get</a></li>
|
||||
<li><a href="#org3761ff7">2.2.2. Compute</a></li>
|
||||
<li><a href="#org85a3fa9">2.2.3. Test</a></li>
|
||||
<li><a href="#orgb2ee7b3">2.2.1. Get</a></li>
|
||||
<li><a href="#org2ffa152">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgf089f1b">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5ea73ff">2.3. Nuclear repulsion energy</a>
|
||||
<li><a href="#orgd8e6984">2.3. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgc0e2bba">2.3.1. Get</a></li>
|
||||
<li><a href="#org55ea2b0">2.3.2. Compute</a></li>
|
||||
<li><a href="#org981c7d5">2.3.3. Test</a></li>
|
||||
<li><a href="#org21bd345">2.3.1. Get</a></li>
|
||||
<li><a href="#org4510757">2.3.2. Compute</a></li>
|
||||
<li><a href="#orga6f3782">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-org3647aea" class="outline-2">
|
||||
<h2 id="org3647aea"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgb840436" class="outline-2">
|
||||
<h2 id="orgb840436"><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-org0e38600" class="outline-3">
|
||||
<h3 id="org0e38600"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgc480b77" class="outline-3">
|
||||
<h3 id="orgc480b77"><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-orgdb0e407" class="outline-3">
|
||||
<h3 id="orgdb0e407"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org045f61c" class="outline-3">
|
||||
<h3 id="org045f61c"><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-orgac02527" class="outline-3">
|
||||
<h3 id="orgac02527"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org3fb8288" class="outline-3">
|
||||
<h3 id="org3fb8288"><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-org9190fa8" class="outline-3">
|
||||
<h3 id="org9190fa8"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org9016084" class="outline-3">
|
||||
<h3 id="org9016084"><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-org0e77d09" class="outline-2">
|
||||
<h2 id="org0e77d09"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org014610c" class="outline-2">
|
||||
<h2 id="org014610c"><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-org2a71ee4" class="outline-3">
|
||||
<h3 id="org2a71ee4"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org1be9307" class="outline-3">
|
||||
<h3 id="org1be9307"><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-org5183456" class="outline-4">
|
||||
<h4 id="org5183456"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgb485d81" class="outline-4">
|
||||
<h4 id="orgb485d81"><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-org84bca4d" class="outline-4">
|
||||
<h4 id="org84bca4d"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgcff074c" class="outline-4">
|
||||
<h4 id="orgcff074c"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org7aadc6e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org630a3fa" 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-org88581f7" class="outline-4">
|
||||
<h4 id="org88581f7"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgf20a32d" class="outline-4">
|
||||
<h4 id="orgf20a32d"><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-org9cd353c" class="outline-3">
|
||||
<h3 id="org9cd353c"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org2696ec9" class="outline-3">
|
||||
<h3 id="org2696ec9"><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-org8485d95" class="outline-4">
|
||||
<h4 id="org8485d95"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgb2ee7b3" class="outline-4">
|
||||
<h4 id="orgb2ee7b3"><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-org3761ff7" class="outline-4">
|
||||
<h4 id="org3761ff7"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org2ffa152" class="outline-4">
|
||||
<h4 id="org2ffa152"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgadd7e79" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga176b9c" 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-org85a3fa9" class="outline-4">
|
||||
<h4 id="org85a3fa9"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgf089f1b" class="outline-4">
|
||||
<h4 id="orgf089f1b"><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-org5ea73ff" class="outline-3">
|
||||
<h3 id="org5ea73ff"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-orgd8e6984" class="outline-3">
|
||||
<h3 id="orgd8e6984"><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-orgc0e2bba" class="outline-4">
|
||||
<h4 id="orgc0e2bba"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org21bd345" class="outline-4">
|
||||
<h4 id="org21bd345"><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-org55ea2b0" class="outline-4">
|
||||
<h4 id="org55ea2b0"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org4510757" class="outline-4">
|
||||
<h4 id="org4510757"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org4ec02cb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org58c8c38" 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-org981c7d5" class="outline-4">
|
||||
<h4 id="org981c7d5"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orga6f3782" class="outline-4">
|
||||
<h4 id="orga6f3782"><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: 2022-06-15 Wed 09:12</p>
|
||||
<p class="date">Created: 2022-06-15 Wed 09:38</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>
|
||||
<!-- 2022-06-15 Wed 09:12 -->
|
||||
<!-- 2022-06-15 Wed 09:38 -->
|
||||
<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="#orgf71ce1a">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org069361b">2. Precision</a></li>
|
||||
<li><a href="#org1131140">3. Range</a></li>
|
||||
<li><a href="#org4a2ffef">4. Helper functions</a></li>
|
||||
<li><a href="#orgced8922">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgfb53e5f">2. Precision</a></li>
|
||||
<li><a href="#org21a9609">3. Range</a></li>
|
||||
<li><a href="#org43a481d">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf71ce1a" class="outline-2">
|
||||
<h2 id="orgf71ce1a"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orgced8922" class="outline-2">
|
||||
<h2 id="orgced8922"><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="org2f07ec7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org58592f6" 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-org069361b" class="outline-2">
|
||||
<h2 id="org069361b"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orgfb53e5f" class="outline-2">
|
||||
<h2 id="orgfb53e5f"><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-org1131140" class="outline-2">
|
||||
<h2 id="org1131140"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org21a9609" class="outline-2">
|
||||
<h2 id="org21a9609"><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-org4a2ffef" class="outline-2">
|
||||
<h2 id="org4a2ffef"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org43a481d" class="outline-2">
|
||||
<h2 id="org43a481d"><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: 2022-06-15 Wed 09:12</p>
|
||||
<p class="date">Created: 2022-06-15 Wed 09:38</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>
|
||||
<!-- 2022-06-15 Wed 09:12 -->
|
||||
<!-- 2022-06-15 Wed 09:37 -->
|
||||
<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="#org00fed6b">1. Context</a>
|
||||
<li><a href="#orgbb4a2a2">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgf38ff47">1.1. Data structure</a></li>
|
||||
<li><a href="#orgac2a246">1.2. Access functions</a>
|
||||
<li><a href="#orgc15e05d">1.1. Data structure</a></li>
|
||||
<li><a href="#org8fd1090">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org64be4f1">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgd4ffa56">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org4c097e7">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgdc9b4f4">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7355488">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgc25f460">1.4. Test</a></li>
|
||||
<li><a href="#org183ea86">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orge27bdf4">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org00fed6b" class="outline-2">
|
||||
<h2 id="org00fed6b"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgbb4a2a2" class="outline-2">
|
||||
<h2 id="orgbb4a2a2"><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-orgf38ff47" class="outline-3">
|
||||
<h3 id="orgf38ff47"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgc15e05d" class="outline-3">
|
||||
<h3 id="orgc15e05d"><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-orgac2a246" class="outline-3">
|
||||
<h3 id="orgac2a246"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org8fd1090" class="outline-3">
|
||||
<h3 id="org8fd1090"><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-org64be4f1" class="outline-4">
|
||||
<h4 id="org64be4f1"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org4c097e7" class="outline-4">
|
||||
<h4 id="org4c097e7"><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-orgd4ffa56" class="outline-4">
|
||||
<h4 id="orgd4ffa56"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-orgdc9b4f4" class="outline-4">
|
||||
<h4 id="orgdc9b4f4"><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-org7355488" class="outline-3">
|
||||
<h3 id="org7355488"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org183ea86" class="outline-3">
|
||||
<h3 id="org183ea86"><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-orgc25f460" class="outline-3">
|
||||
<h3 id="orgc25f460"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orge27bdf4" class="outline-3">
|
||||
<h3 id="orge27bdf4"><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: 2022-06-15 Wed 09:12</p>
|
||||
<p class="date">Created: 2022-06-15 Wed 09:37</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>
|
||||
<!-- 2022-06-15 Wed 09:12 -->
|
||||
<!-- 2022-06-15 Wed 09:38 -->
|
||||
<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="#org8a2ae1f">1. Headers</a></li>
|
||||
<li><a href="#org1f00f4a">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#orga1fda57">1. Headers</a></li>
|
||||
<li><a href="#org7216b19">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org31b1167">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#org9cf1e9d">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#org37a60bd">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org6b5680f">2.1.2. C header</a></li>
|
||||
<li><a href="#orgbdba2ae">2.1.3. C source</a></li>
|
||||
<li><a href="#org255ae13">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgb996bd2">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org337267b">2.1.2. C header</a></li>
|
||||
<li><a href="#org43999cf">2.1.3. C source</a></li>
|
||||
<li><a href="#orgc7ab54c">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org213bb93">3. Woodbury 2x2</a>
|
||||
<li><a href="#org12ade77">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org6c579f7">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#orga17f003">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org6646a3b">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf1a869d">3.1.2. C header</a></li>
|
||||
<li><a href="#orgad72ca6">3.1.3. C source</a></li>
|
||||
<li><a href="#org9f434cb">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgb6b4349">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgeea5c76">3.1.2. C header</a></li>
|
||||
<li><a href="#orgf05adc2">3.1.3. C source</a></li>
|
||||
<li><a href="#org92cdc62">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org87ea643">4. Woodbury 3x3</a>
|
||||
<li><a href="#orge32175c">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#orgf6cccdd">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#orgabd3e62">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org21f8907">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org32e2473">4.1.2. C header</a></li>
|
||||
<li><a href="#orgf615199">4.1.3. C source</a></li>
|
||||
<li><a href="#orgad637e0">4.1.4. Performance…</a></li>
|
||||
<li><a href="#org428d1eb">4.1.1. Requirements</a></li>
|
||||
<li><a href="#orge224a4c">4.1.2. C header</a></li>
|
||||
<li><a href="#orgd953c3f">4.1.3. C source</a></li>
|
||||
<li><a href="#org8c791f1">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0b39226">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#orge3f4b3c">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org38e2f44">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#org862deb9">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf172371">5.1.1. Requirements</a></li>
|
||||
<li><a href="#orge1d3c6b">5.1.2. C header</a></li>
|
||||
<li><a href="#orgfd4cd2e">5.1.3. C source</a></li>
|
||||
<li><a href="#orge476efe">5.1.4. Performance…</a></li>
|
||||
<li><a href="#org6feb2f8">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org5945c2e">5.1.2. C header</a></li>
|
||||
<li><a href="#orgcf142b8">5.1.3. C source</a></li>
|
||||
<li><a href="#org5146912">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga9b4403">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#org3e4dd59">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org0094ff7">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#orgdf19825">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgaa6813e">6.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc51d51f">6.1.2. C header</a></li>
|
||||
<li><a href="#org5f5b8af">6.1.3. C source</a></li>
|
||||
<li><a href="#org5fdf2ef">6.1.4. Performance…</a></li>
|
||||
<li><a href="#org9067544">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org6611a61">6.1.2. C header</a></li>
|
||||
<li><a href="#orgbedac51">6.1.3. C source</a></li>
|
||||
<li><a href="#org9a028fc">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga3a1d0b">7. Helper Functions</a>
|
||||
<li><a href="#org91529ae">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#org70be213">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#org628dfcc">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org5efc7db">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org81e07c1">7.1.2. C header</a></li>
|
||||
<li><a href="#org1c2af4a">7.1.3. C source</a></li>
|
||||
<li><a href="#org0d0f564">7.1.4. Performance</a></li>
|
||||
<li><a href="#org1437a7d">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org33fb1ca">7.1.2. C header</a></li>
|
||||
<li><a href="#orgc925a59">7.1.3. C source</a></li>
|
||||
<li><a href="#org128d1fd">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga77ca75">8. End of files</a></li>
|
||||
<li><a href="#orge1b1669">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8a2ae1f" class="outline-2">
|
||||
<h2 id="org8a2ae1f"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-orga1fda57" class="outline-2">
|
||||
<h2 id="orga1fda57"><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-org1f00f4a" class="outline-2">
|
||||
<h2 id="org1f00f4a"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org7216b19" class="outline-2">
|
||||
<h2 id="org7216b19"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org31b1167" class="outline-3">
|
||||
<h3 id="org31b1167"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-org9cf1e9d" class="outline-3">
|
||||
<h3 id="org9cf1e9d"><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="orgf750d32" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbbaab06" 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-org37a60bd" class="outline-4">
|
||||
<h4 id="org37a60bd"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgb996bd2" class="outline-4">
|
||||
<h4 id="orgb996bd2"><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-org6b5680f" class="outline-4">
|
||||
<h4 id="org6b5680f"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org337267b" class="outline-4">
|
||||
<h4 id="org337267b"><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-orgbdba2ae" class="outline-4">
|
||||
<h4 id="orgbdba2ae"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-org43999cf" class="outline-4">
|
||||
<h4 id="org43999cf"><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-org255ae13" class="outline-4">
|
||||
<h4 id="org255ae13"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgc7ab54c" class="outline-4">
|
||||
<h4 id="orgc7ab54c"><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-org213bb93" class="outline-2">
|
||||
<h2 id="org213bb93"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org12ade77" class="outline-2">
|
||||
<h2 id="org12ade77"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org6c579f7" class="outline-3">
|
||||
<h3 id="org6c579f7"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-orga17f003" class="outline-3">
|
||||
<h3 id="orga17f003"><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="orgbc05a9c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5e109ae" 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-org6646a3b" class="outline-4">
|
||||
<h4 id="org6646a3b"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgb6b4349" class="outline-4">
|
||||
<h4 id="orgb6b4349"><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-orgf1a869d" class="outline-4">
|
||||
<h4 id="orgf1a869d"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgeea5c76" class="outline-4">
|
||||
<h4 id="orgeea5c76"><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-orgad72ca6" class="outline-4">
|
||||
<h4 id="orgad72ca6"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgf05adc2" class="outline-4">
|
||||
<h4 id="orgf05adc2"><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-org9f434cb" class="outline-4">
|
||||
<h4 id="org9f434cb"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org92cdc62" class="outline-4">
|
||||
<h4 id="org92cdc62"><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-org87ea643" class="outline-2">
|
||||
<h2 id="org87ea643"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-orge32175c" class="outline-2">
|
||||
<h2 id="orge32175c"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgf6cccdd" class="outline-3">
|
||||
<h3 id="orgf6cccdd"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-orgabd3e62" class="outline-3">
|
||||
<h3 id="orgabd3e62"><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="org5a48dfb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge061bab" 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-org21f8907" class="outline-4">
|
||||
<h4 id="org21f8907"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org428d1eb" class="outline-4">
|
||||
<h4 id="org428d1eb"><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-org32e2473" class="outline-4">
|
||||
<h4 id="org32e2473"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-orge224a4c" class="outline-4">
|
||||
<h4 id="orge224a4c"><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-orgf615199" class="outline-4">
|
||||
<h4 id="orgf615199"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgd953c3f" class="outline-4">
|
||||
<h4 id="orgd953c3f"><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-orgad637e0" class="outline-4">
|
||||
<h4 id="orgad637e0"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org8c791f1" class="outline-4">
|
||||
<h4 id="org8c791f1"><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-org0b39226" class="outline-2">
|
||||
<h2 id="org0b39226"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-orge3f4b3c" class="outline-2">
|
||||
<h2 id="orge3f4b3c"><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-org38e2f44" class="outline-3">
|
||||
<h3 id="org38e2f44"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-org862deb9" class="outline-3">
|
||||
<h3 id="org862deb9"><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="orgb3b04ed" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfd30c2f" 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-orgf172371" class="outline-4">
|
||||
<h4 id="orgf172371"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org6feb2f8" class="outline-4">
|
||||
<h4 id="org6feb2f8"><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-orge1d3c6b" class="outline-4">
|
||||
<h4 id="orge1d3c6b"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-org5945c2e" class="outline-4">
|
||||
<h4 id="org5945c2e"><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-orgfd4cd2e" class="outline-4">
|
||||
<h4 id="orgfd4cd2e"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgcf142b8" class="outline-4">
|
||||
<h4 id="orgcf142b8"><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-orge476efe" class="outline-4">
|
||||
<h4 id="orge476efe"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org5146912" class="outline-4">
|
||||
<h4 id="org5146912"><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-orga9b4403" class="outline-2">
|
||||
<h2 id="orga9b4403"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-org3e4dd59" class="outline-2">
|
||||
<h2 id="org3e4dd59"><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-org0094ff7" class="outline-3">
|
||||
<h3 id="org0094ff7"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-orgdf19825" class="outline-3">
|
||||
<h3 id="orgdf19825"><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="org139a9f5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbc3e803" 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-orgaa6813e" class="outline-4">
|
||||
<h4 id="orgaa6813e"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org9067544" class="outline-4">
|
||||
<h4 id="org9067544"><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-orgc51d51f" class="outline-4">
|
||||
<h4 id="orgc51d51f"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-org6611a61" class="outline-4">
|
||||
<h4 id="org6611a61"><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-org5f5b8af" class="outline-4">
|
||||
<h4 id="org5f5b8af"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgbedac51" class="outline-4">
|
||||
<h4 id="orgbedac51"><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-org5fdf2ef" class="outline-4">
|
||||
<h4 id="org5fdf2ef"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org9a028fc" class="outline-4">
|
||||
<h4 id="org9a028fc"><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-orga3a1d0b" class="outline-2">
|
||||
<h2 id="orga3a1d0b"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-org91529ae" class="outline-2">
|
||||
<h2 id="org91529ae"><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-org70be213" class="outline-3">
|
||||
<h3 id="org70be213"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-org628dfcc" class="outline-3">
|
||||
<h3 id="org628dfcc"><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="org7f43e94" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org45f4d8e" 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-org5efc7db" class="outline-4">
|
||||
<h4 id="org5efc7db"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org1437a7d" class="outline-4">
|
||||
<h4 id="org1437a7d"><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-org81e07c1" class="outline-4">
|
||||
<h4 id="org81e07c1"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-org33fb1ca" class="outline-4">
|
||||
<h4 id="org33fb1ca"><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-org1c2af4a" class="outline-4">
|
||||
<h4 id="org1c2af4a"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgc925a59" class="outline-4">
|
||||
<h4 id="orgc925a59"><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-org0d0f564" class="outline-4">
|
||||
<h4 id="org0d0f564"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org128d1fd" class="outline-4">
|
||||
<h4 id="org128d1fd"><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-orga77ca75" class="outline-2">
|
||||
<h2 id="orga77ca75"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-orge1b1669" class="outline-2">
|
||||
<h2 id="orge1b1669"><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: 2022-06-15 Wed 09:12</p>
|
||||
<p class="date">Created: 2022-06-15 Wed 09:38</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>
|
||||
<!-- 2022-06-15 Wed 09:12 -->
|
||||
<!-- 2022-06-15 Wed 09:38 -->
|
||||
<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="#org50b234f">1. CHBrClF</a>
|
||||
<li><a href="#orgd524b5a">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org77cbcd0">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgede7d64">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgad29401">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org46a7518">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#orga1924c7">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org96d45af">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org8abf420">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgf86d168">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb68d23d">2. N2</a>
|
||||
<li><a href="#org2313d0e">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org369c0a4">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgda83bda">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgd054bb7">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#orgad1482b">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org4376ff8">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orge10097a">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org50b234f" class="outline-2">
|
||||
<h2 id="org50b234f"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-orgd524b5a" class="outline-2">
|
||||
<h2 id="orgd524b5a"><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-org77cbcd0" class="outline-3">
|
||||
<h3 id="org77cbcd0"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orga1924c7" class="outline-3">
|
||||
<h3 id="orga1924c7"><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-orgede7d64" class="outline-3">
|
||||
<h3 id="orgede7d64"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org96d45af" class="outline-3">
|
||||
<h3 id="org96d45af"><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-orgad29401" class="outline-3">
|
||||
<h3 id="orgad29401"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org8abf420" class="outline-3">
|
||||
<h3 id="org8abf420"><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-org46a7518" class="outline-3">
|
||||
<h3 id="org46a7518"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgf86d168" class="outline-3">
|
||||
<h3 id="orgf86d168"><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-orgb68d23d" class="outline-2">
|
||||
<h2 id="orgb68d23d"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org2313d0e" class="outline-2">
|
||||
<h2 id="org2313d0e"><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-org369c0a4" class="outline-3">
|
||||
<h3 id="org369c0a4"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgad1482b" class="outline-3">
|
||||
<h3 id="orgad1482b"><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-orgda83bda" class="outline-3">
|
||||
<h3 id="orgda83bda"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org4376ff8" class="outline-3">
|
||||
<h3 id="org4376ff8"><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-orgd054bb7" class="outline-3">
|
||||
<h3 id="orgd054bb7"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-orge10097a" class="outline-3">
|
||||
<h3 id="orge10097a"><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: 2022-06-15 Wed 09:12</p>
|
||||
<p class="date">Created: 2022-06-15 Wed 09:38</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>
|
||||
<!-- 2022-06-15 Wed 09:12 -->
|
||||
<!-- 2022-06-15 Wed 09:38 -->
|
||||
<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="#org3ff0a37">1. Local functions</a>
|
||||
<li><a href="#orgee9adfe">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#orge963138">1.1. Open file</a></li>
|
||||
<li><a href="#orgd0c44be">1.2. Electron</a></li>
|
||||
<li><a href="#org995f043">1.3. Nucleus</a>
|
||||
<li><a href="#org1949bd7">1.1. Open file</a></li>
|
||||
<li><a href="#org1e7a6b6">1.2. Electron</a></li>
|
||||
<li><a href="#orgd2041d3">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#orga88dbca">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org0852f19">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org6698221">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org5299b3b">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org6ca97dc">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgf87fe51">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org97de8ff">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org634d1d9">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org6c9d737">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org4173e51">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgb8b4fa6">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org6ab2b3d">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org48ef69a">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org2b694a3">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgd35e057">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgc1791da">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orga056f9c">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgeda271d">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgad06d86">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgcabb1a2">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgf08f302">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org05f20dd">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#orgbb8eb5c">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org0b10c31">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgab03ea4">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org2a947a0">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgb274a74">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org5dc6d38">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org1fc7f4d">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org5f3139f">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgeffb455">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgb1f7fc6">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgb9ef3c5">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org372ea1b">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgb45c921">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgc280964">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdd53824">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org9dffe36">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org83a890d">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orga8b8d94">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#orgc9c58e5">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org5c90e0e">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge0b8a76">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#orge18111b">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org677664f">2. Read everything</a></li>
|
||||
<li><a href="#orgf96e006">3. Test</a>
|
||||
<li><a href="#orga80cf73">2. Read everything</a></li>
|
||||
<li><a href="#org82d9f54">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#orga8a0c53">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org80309d2">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org0df6563">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org9827f99">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org5abb050">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org6c4d02f">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org726f63b">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org8be0281">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-org3ff0a37" class="outline-2">
|
||||
<h2 id="org3ff0a37"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-orgee9adfe" class="outline-2">
|
||||
<h2 id="orgee9adfe"><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-orge963138" class="outline-3">
|
||||
<h3 id="orge963138"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org1949bd7" class="outline-3">
|
||||
<h3 id="org1949bd7"><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-orgd0c44be" class="outline-3">
|
||||
<h3 id="orgd0c44be"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org1e7a6b6" class="outline-3">
|
||||
<h3 id="org1e7a6b6"><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-org995f043" class="outline-3">
|
||||
<h3 id="org995f043"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orgd2041d3" class="outline-3">
|
||||
<h3 id="orgd2041d3"><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-orga88dbca" class="outline-4">
|
||||
<h4 id="orga88dbca"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org5299b3b" class="outline-4">
|
||||
<h4 id="org5299b3b"><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-org0852f19" class="outline-4">
|
||||
<h4 id="org0852f19"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org6ca97dc" class="outline-4">
|
||||
<h4 id="org6ca97dc"><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-org6698221" class="outline-4">
|
||||
<h4 id="org6698221"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-orgf87fe51" class="outline-4">
|
||||
<h4 id="orgf87fe51"><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-org97de8ff" class="outline-3">
|
||||
<h3 id="org97de8ff"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org634d1d9" class="outline-3">
|
||||
<h3 id="org634d1d9"><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-org6c9d737" class="outline-4">
|
||||
<h4 id="org6c9d737"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-orgbb8eb5c" class="outline-4">
|
||||
<h4 id="orgbb8eb5c"><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-org4173e51" class="outline-4">
|
||||
<h4 id="org4173e51"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org0b10c31" class="outline-4">
|
||||
<h4 id="org0b10c31"><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-orgb8b4fa6" class="outline-4">
|
||||
<h4 id="orgb8b4fa6"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-orgab03ea4" class="outline-4">
|
||||
<h4 id="orgab03ea4"><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-org6ab2b3d" class="outline-4">
|
||||
<h4 id="org6ab2b3d"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org2a947a0" class="outline-4">
|
||||
<h4 id="org2a947a0"><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-org48ef69a" class="outline-4">
|
||||
<h4 id="org48ef69a"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-orgb274a74" class="outline-4">
|
||||
<h4 id="orgb274a74"><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-org2b694a3" class="outline-4">
|
||||
<h4 id="org2b694a3"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org5dc6d38" class="outline-4">
|
||||
<h4 id="org5dc6d38"><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-orgd35e057" class="outline-4">
|
||||
<h4 id="orgd35e057"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org1fc7f4d" class="outline-4">
|
||||
<h4 id="org1fc7f4d"><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-orgc1791da" class="outline-4">
|
||||
<h4 id="orgc1791da"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org5f3139f" class="outline-4">
|
||||
<h4 id="org5f3139f"><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-orga056f9c" class="outline-4">
|
||||
<h4 id="orga056f9c"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-orgeffb455" class="outline-4">
|
||||
<h4 id="orgeffb455"><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-orgeda271d" class="outline-4">
|
||||
<h4 id="orgeda271d"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orgb1f7fc6" class="outline-4">
|
||||
<h4 id="orgb1f7fc6"><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-orgad06d86" class="outline-4">
|
||||
<h4 id="orgad06d86"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orgb9ef3c5" class="outline-4">
|
||||
<h4 id="orgb9ef3c5"><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-orgcabb1a2" class="outline-4">
|
||||
<h4 id="orgcabb1a2"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org372ea1b" class="outline-4">
|
||||
<h4 id="org372ea1b"><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-orgf08f302" class="outline-4">
|
||||
<h4 id="orgf08f302"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-orgb45c921" class="outline-4">
|
||||
<h4 id="orgb45c921"><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-org05f20dd" class="outline-4">
|
||||
<h4 id="org05f20dd"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-orgc280964" class="outline-4">
|
||||
<h4 id="orgc280964"><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-orgdd53824" class="outline-3">
|
||||
<h3 id="orgdd53824"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org9dffe36" class="outline-3">
|
||||
<h3 id="org9dffe36"><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-org83a890d" class="outline-4">
|
||||
<h4 id="org83a890d"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-orgc9c58e5" class="outline-4">
|
||||
<h4 id="orgc9c58e5"><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-orga8b8d94" class="outline-4">
|
||||
<h4 id="orga8b8d94"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org5c90e0e" class="outline-4">
|
||||
<h4 id="org5c90e0e"><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-orge0b8a76" class="outline-3">
|
||||
<h3 id="orge0b8a76"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-orge18111b" class="outline-3">
|
||||
<h3 id="orge18111b"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org677664f" class="outline-2">
|
||||
<h2 id="org677664f"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-orga80cf73" class="outline-2">
|
||||
<h2 id="orga80cf73"><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-orgf96e006" class="outline-2">
|
||||
<h2 id="orgf96e006"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org82d9f54" class="outline-2">
|
||||
<h2 id="org82d9f54"><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-orga8a0c53" class="outline-4">
|
||||
<h4 id="orga8a0c53"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org5abb050" class="outline-4">
|
||||
<h4 id="org5abb050"><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-org80309d2" class="outline-4">
|
||||
<h4 id="org80309d2"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org6c4d02f" class="outline-4">
|
||||
<h4 id="org6c4d02f"><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-org0df6563" class="outline-4">
|
||||
<h4 id="org0df6563"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org726f63b" class="outline-4">
|
||||
<h4 id="org726f63b"><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-org9827f99" class="outline-4">
|
||||
<h4 id="org9827f99"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org8be0281" class="outline-4">
|
||||
<h4 id="org8be0281"><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: 2022-06-15 Wed 09:12</p>
|
||||
<p class="date">Created: 2022-06-15 Wed 09:38</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>
|
||||
<!-- 2022-06-15 Wed 09:12 -->
|
||||
<!-- 2022-06-15 Wed 09:38 -->
|
||||
<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="#orgd18f045">1. Verificarlo probes</a>
|
||||
<li><a href="#org9d068a6">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org145467b">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgb5061a0">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org8dda355">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orge707758">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org2408da9">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org71eecd1">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgbbc7bf4">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgb78127d">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org9d870a2">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orge0409a2">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="#org1ade4b9">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org5671f66">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd18f045" class="outline-2">
|
||||
<h2 id="orgd18f045"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org9d068a6" class="outline-2">
|
||||
<h2 id="org9d068a6"><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-org145467b" class="outline-3">
|
||||
<h3 id="org145467b"><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-org71eecd1" class="outline-3">
|
||||
<h3 id="org71eecd1"><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-orgb5061a0" class="outline-3">
|
||||
<h3 id="orgb5061a0"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-orgbbc7bf4" class="outline-3">
|
||||
<h3 id="orgbbc7bf4"><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-org8dda355" class="outline-3">
|
||||
<h3 id="org8dda355"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-orgb78127d" class="outline-3">
|
||||
<h3 id="orgb78127d"><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-orge707758" class="outline-3">
|
||||
<h3 id="orge707758"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org9d870a2" class="outline-3">
|
||||
<h3 id="org9d870a2"><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-org2408da9" class="outline-3">
|
||||
<h3 id="org2408da9"><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-orge0409a2" class="outline-3">
|
||||
<h3 id="orge0409a2"><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-org1ade4b9" class="outline-2">
|
||||
<h2 id="org1ade4b9"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org5671f66" class="outline-2">
|
||||
<h2 id="org5671f66"><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: 2022-06-15 Wed 09:12</p>
|
||||
<p class="date">Created: 2022-06-15 Wed 09:38</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