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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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<!-- 2022-06-14 Tue 20:31 -->
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<!-- 2022-06-15 Wed 09:12 -->
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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: 2022-06-14 Tue 20:31</p>
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||||
<p class="date">Created: 2022-06-15 Wed 09:12</p>
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||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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</div>
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||||
</body>
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@ -3,7 +3,7 @@
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||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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||||
<!-- 2022-06-14 Tue 20:31 -->
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<!-- 2022-06-15 Wed 09:12 -->
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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="#org150d590">1. Python</a>
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||||
<li><a href="#org759be8a">1. Python</a>
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<ul>
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<li><a href="#org424ef9d">1.1. Check numerically that MOs are orthonormal</a></li>
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<li><a href="#org82c7afb">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="#org8c45a9d">2. Fortran</a>
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<li><a href="#org0ca6423">2. Fortran</a>
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<ul>
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<li><a href="#org5678ab1">2.1. Checking errors</a></li>
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<li><a href="#org5ac0703">2.2. Computing an atomic orbital on a grid</a></li>
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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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</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-org150d590" class="outline-2">
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<h2 id="org150d590"><span class="section-number-2">1</span> Python</h2>
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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 class="outline-text-2" id="text-1">
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</div>
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<div id="outline-container-org424ef9d" class="outline-3">
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<h3 id="org424ef9d"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
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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 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-org8c45a9d" class="outline-2">
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<h2 id="org8c45a9d"><span class="section-number-2">2</span> Fortran</h2>
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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 class="outline-text-2" id="text-2">
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</div>
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<div id="outline-container-org5678ab1" class="outline-3">
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<h3 id="org5678ab1"><span class="section-number-3">2.1</span> Checking errors</h3>
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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 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="org45ecceb"><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="orga9c5a34"><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-org5ac0703" class="outline-3">
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<h3 id="org5ac0703"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
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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 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: 2022-06-14 Tue 20:31</p>
|
||||
<p class="date">Created: 2022-06-15 Wed 09:12</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
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||||
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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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<!-- 2022-06-14 Tue 20:31 -->
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<!-- 2022-06-15 Wed 09:12 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<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="#orgee34bdd">1. Installing QMCkl</a>
|
||||
<li><a href="#org3b189a0">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org236394d">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org184e93f">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf8ad4d0">2. Using QMCkl</a></li>
|
||||
<li><a href="#org39396c2">3. Developing in QMCkl</a>
|
||||
<li><a href="#orgc96664a">2. Using QMCkl</a></li>
|
||||
<li><a href="#org17640ea">3. Developing in QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org2ed21d5">3.1. Literate programming</a></li>
|
||||
<li><a href="#org2c0bdf7">3.2. Source code editing</a></li>
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||||
<li><a href="#org6e4603c">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#org437ba1e">3.4. Coding rules</a></li>
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||||
<li><a href="#orge667b35">3.5. Design of the library</a></li>
|
||||
<li><a href="#orgbf8453b">3.6. Naming conventions</a></li>
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||||
<li><a href="#orga5e9307">3.7. Application programming interface</a></li>
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||||
<li><a href="#org57cda79">3.8. Global state</a></li>
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||||
<li><a href="#org5246396">3.9. Headers</a></li>
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||||
<li><a href="#orga8b1a90">3.10. Low-level functions</a></li>
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||||
<li><a href="#org82d2910">3.11. High-level functions</a></li>
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||||
<li><a href="#org4c7ef1f">3.12. Numerical precision</a></li>
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||||
<li><a href="#org65669b3">3.13. Algorithms</a></li>
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||||
<li><a href="#orga8866a2">3.1. Literate programming</a></li>
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<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>
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||||
<li><a href="#orgda16a81">3.6. Naming conventions</a></li>
|
||||
<li><a href="#orge3b37d1">3.7. Application programming interface</a></li>
|
||||
<li><a href="#orgceeb9c9">3.8. Global state</a></li>
|
||||
<li><a href="#org7bf2416">3.9. Headers</a></li>
|
||||
<li><a href="#org3bd3731">3.10. Low-level functions</a></li>
|
||||
<li><a href="#orgf16d045">3.11. High-level functions</a></li>
|
||||
<li><a href="#org486a108">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org2e2e3d1">3.13. Algorithms</a></li>
|
||||
</ul>
|
||||
</li>
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||||
</ul>
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||||
</div>
|
||||
</div>
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||||
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||||
<div id="outline-container-orgee34bdd" class="outline-2">
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||||
<h2 id="orgee34bdd"><span class="section-number-2">1</span> Installing QMCkl</h2>
|
||||
<div id="outline-container-org3b189a0" class="outline-2">
|
||||
<h2 id="org3b189a0"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div class="outline-text-2" id="text-1">
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||||
<p>
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||||
The latest version fo QMCkl can be downloaded
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||||
@ -371,8 +371,8 @@ The latest version fo QMCkl can be downloaded
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||||
</p>
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||||
</div>
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||||
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||||
<div id="outline-container-org236394d" class="outline-3">
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||||
<h3 id="org236394d"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
|
||||
<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>
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||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
QMCkl is built with GNU Autotools, so the usual
|
||||
@ -387,8 +387,8 @@ options are defined using <code>CFLAGS</code> and <code>FCFLAGS</code>.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org184e93f" class="outline-3">
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||||
<h3 id="org184e93f"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
|
||||
<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>
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||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
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||||
To compile from the source repository, additional dependencies are
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@ -409,8 +409,8 @@ to be executed first.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-orgf8ad4d0" class="outline-2">
|
||||
<h2 id="orgf8ad4d0"><span class="section-number-2">2</span> Using QMCkl</h2>
|
||||
<div id="outline-container-orgc96664a" class="outline-2">
|
||||
<h2 id="orgc96664a"><span class="section-number-2">2</span> Using QMCkl</h2>
|
||||
<div class="outline-text-2" id="text-2">
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<p>
|
||||
The <code>qmckl.h</code> header file installed in the <code>${prefix}/include</code> directory
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@ -439,12 +439,12 @@ Both files are located in the <code>include/</code> directory.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org39396c2" class="outline-2">
|
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<h2 id="org39396c2"><span class="section-number-2">3</span> Developing in QMCkl</h2>
|
||||
<div id="outline-container-org17640ea" class="outline-2">
|
||||
<h2 id="org17640ea"><span class="section-number-2">3</span> Developing in QMCkl</h2>
|
||||
<div class="outline-text-2" id="text-3">
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</div>
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<div id="outline-container-org2ed21d5" class="outline-3">
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<h3 id="org2ed21d5"><span class="section-number-3">3.1</span> Literate programming</h3>
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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 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-org2c0bdf7" class="outline-3">
|
||||
<h3 id="org2c0bdf7"><span class="section-number-3">3.2</span> Source code editing</h3>
|
||||
<div id="outline-container-org664f312" class="outline-3">
|
||||
<h3 id="org664f312"><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-org6e4603c" class="outline-3">
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||||
<h3 id="org6e4603c"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
|
||||
<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 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-org437ba1e" class="outline-3">
|
||||
<h3 id="org437ba1e"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org10ccd3c" class="outline-3">
|
||||
<h3 id="org10ccd3c"><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-orge667b35" class="outline-3">
|
||||
<h3 id="orge667b35"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<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 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-orgbf8453b" class="outline-3">
|
||||
<h3 id="orgbf8453b"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-orgda16a81" class="outline-3">
|
||||
<h3 id="orgda16a81"><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-orga5e9307" class="outline-3">
|
||||
<h3 id="orga5e9307"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-orge3b37d1" class="outline-3">
|
||||
<h3 id="orge3b37d1"><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-org57cda79" class="outline-3">
|
||||
<h3 id="org57cda79"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-orgceeb9c9" class="outline-3">
|
||||
<h3 id="orgceeb9c9"><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="org95cb896">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org9ebf181">=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-org5246396" class="outline-3">
|
||||
<h3 id="org5246396"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org7bf2416" class="outline-3">
|
||||
<h3 id="org7bf2416"><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-orga8b1a90" class="outline-3">
|
||||
<h3 id="orga8b1a90"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org3bd3731" class="outline-3">
|
||||
<h3 id="org3bd3731"><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="#org95cb896"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org9ebf181"><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-org82d2910" class="outline-3">
|
||||
<h3 id="org82d2910"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-orgf16d045" class="outline-3">
|
||||
<h3 id="orgf16d045"><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-org4c7ef1f" class="outline-3">
|
||||
<h3 id="org4c7ef1f"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org486a108" class="outline-3">
|
||||
<h3 id="org486a108"><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="#org95cb896"><code>context</code></a> variable.
|
||||
specified in the <a href="#org9ebf181"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -896,8 +896,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org65669b3" class="outline-3">
|
||||
<h3 id="org65669b3"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org2e2e3d1" class="outline-3">
|
||||
<h3 id="org2e2e3d1"><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: 2022-06-14 Tue 20:31</p>
|
||||
<p class="date">Created: 2022-06-15 Wed 09:12</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>
|
||||
<!-- 2022-06-14 Tue 20:32 -->
|
||||
<!-- 2022-06-15 Wed 09:12 -->
|
||||
<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="#org5f0648c">1. Introduction</a></li>
|
||||
<li><a href="#orgd8092ad">2. Context</a>
|
||||
<li><a href="#orgc762dd6">1. Introduction</a></li>
|
||||
<li><a href="#orga50023b">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org79bd13e">2.1. Constant data</a>
|
||||
<li><a href="#org4dc9c51">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org60e9f58">2.1.1. Initialization functions</a>
|
||||
<li><a href="#orgb9046d6">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#orga5d7aa4">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org0bfafbe">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#orgb1ceea4">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgeb4b7af">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org905fd3c">2.1.2. Access functions</a>
|
||||
<li><a href="#org374264b">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org9b77405">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orge59cc50">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orgc395348">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org74e1dae">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge648f91">2.2. Computed data</a>
|
||||
<li><a href="#orgac32f7f">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#orgf52a91a">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgcc27cfb">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgcc2e1e5">2.2.3. Access functions</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge65d981">3. Radial part</a>
|
||||
<li><a href="#orgd3dc627">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org07d9d48">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org34d7350">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org6e996dc">3.3. Computation of shells</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd9aba9d">4. Polynomial part</a>
|
||||
<li><a href="#org1e0a3e1">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgde87b1c">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org3c75924">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc371fea">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#orgb6e9cfa">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org201d47a">5.1. Values only</a>
|
||||
<li><a href="#org72ba84e">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgbc872c2">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#orga4f7856">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org8fe2c98">5.1.3. Interfaces</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0c2516c">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#orgea0d0d2">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgb67dafe">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org985df0d">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org9ca199a">5.2.3. Interfaces</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -396,8 +396,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5f0648c" class="outline-2">
|
||||
<h2 id="org5f0648c"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-orgc762dd6" class="outline-2">
|
||||
<h2 id="orgc762dd6"><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-orgd8092ad" class="outline-2">
|
||||
<h2 id="orgd8092ad"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orga50023b" class="outline-2">
|
||||
<h2 id="orga50023b"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org79bd13e" class="outline-3">
|
||||
<h3 id="org79bd13e"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org4dc9c51" class="outline-3">
|
||||
<h3 id="org4dc9c51"><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="orgc2cdbdf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4ad352f" 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="org53c1db8"><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="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>,
|
||||
<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="org9e56e1e"><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="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>,
|
||||
<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-org60e9f58" class="outline-4">
|
||||
<h4 id="org60e9f58"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-orgb9046d6" class="outline-4">
|
||||
<h4 id="orgb9046d6"><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="#orgd8092ad">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orga50023b">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga5d7aa4" class="outline-5">
|
||||
<h5 id="orga5d7aa4"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<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 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-org0bfafbe" class="outline-5">
|
||||
<h5 id="org0bfafbe"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<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 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-org905fd3c" class="outline-4">
|
||||
<h4 id="org905fd3c"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org374264b" class="outline-4">
|
||||
<h4 id="org374264b"><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="#orgd8092ad">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orga50023b">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9b77405" class="outline-5">
|
||||
<h5 id="org9b77405"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<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 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-orge59cc50" class="outline-5">
|
||||
<h5 id="orge59cc50"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<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 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-orge648f91" class="outline-3">
|
||||
<h3 id="orge648f91"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-orgac32f7f" class="outline-3">
|
||||
<h3 id="orgac32f7f"><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-orgf52a91a" class="outline-4">
|
||||
<h4 id="orgf52a91a"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org718e389" class="outline-4">
|
||||
<h4 id="org718e389"><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-orgcc27cfb" class="outline-4">
|
||||
<h4 id="orgcc27cfb"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<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 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-orgcc2e1e5" class="outline-4">
|
||||
<h4 id="orgcc2e1e5"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-orga78c7bd" class="outline-4">
|
||||
<h4 id="orga78c7bd"><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="#org34d7350">3.2</a>.
|
||||
See section <a href="#org57376c3">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1495,7 +1495,7 @@ See section <a href="#org34d7350">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org6e996dc">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org8d778c9">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1509,7 +1509,7 @@ evaluated at the current coordinates. See section <a href="#org6e996dc">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="#orgc371fea">5</a>.
|
||||
See section <a href="#orgb6e9cfa">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="#orgc371fea">5</a>.
|
||||
the current coordinates. See section <a href="#orgb6e9cfa">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1553,12 +1553,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge65d981" class="outline-2">
|
||||
<h2 id="orge65d981"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-orgd3dc627" class="outline-2">
|
||||
<h2 id="orgd3dc627"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org07d9d48" class="outline-3">
|
||||
<h3 id="org07d9d48"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<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 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-org34d7350" class="outline-3">
|
||||
<h3 id="org34d7350"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org57376c3" class="outline-3">
|
||||
<h3 id="org57376c3"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="orga54ce3f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd3e713f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1891,10 +1891,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6e996dc" class="outline-3">
|
||||
<h3 id="org6e996dc"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org8d778c9" class="outline-3">
|
||||
<h3 id="org8d778c9"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org5df00f1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org239c6cf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2146,8 +2146,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd9aba9d" class="outline-2">
|
||||
<h2 id="orgd9aba9d"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org1e0a3e1" class="outline-2">
|
||||
<h2 id="org1e0a3e1"><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-orgde87b1c" class="outline-3">
|
||||
<h3 id="orgde87b1c"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<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 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="orgcbb1874" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga21726b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2318,8 +2318,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3c75924" class="outline-3">
|
||||
<h3 id="org3c75924"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<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 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="orgc777a96" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcd08fe9" 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-orgc371fea" class="outline-2">
|
||||
<h2 id="orgc371fea"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<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 class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org201d47a" class="outline-3">
|
||||
<h3 id="org201d47a"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-org72ba84e" class="outline-3">
|
||||
<h3 id="org72ba84e"><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-orgbc872c2" class="outline-4">
|
||||
<h4 id="orgbc872c2"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-orga9dbfdf" class="outline-4">
|
||||
<h4 id="orga9dbfdf"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="org7091117" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb67defa" 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-orga4f7856" class="outline-4">
|
||||
<h4 id="orga4f7856"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-org2e922fb" class="outline-4">
|
||||
<h4 id="org2e922fb"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org952b5c0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge426fc2" 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-org8fe2c98" class="outline-4">
|
||||
<h4 id="org8fe2c98"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org3c0901a" class="outline-4">
|
||||
<h4 id="org3c0901a"><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-org0c2516c" class="outline-3">
|
||||
<h3 id="org0c2516c"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-orgea0d0d2" class="outline-3">
|
||||
<h3 id="orgea0d0d2"><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-orgb67dafe" class="outline-4">
|
||||
<h4 id="orgb67dafe"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-orgd9ab895" class="outline-4">
|
||||
<h4 id="orgd9ab895"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org5efd082" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org76969eb" 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-org985df0d" class="outline-4">
|
||||
<h4 id="org985df0d"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgb5b3d3a" class="outline-4">
|
||||
<h4 id="orgb5b3d3a"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org7f65cb6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9d33343" 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-org9ca199a" class="outline-4">
|
||||
<h4 id="org9ca199a"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org7292a4d" class="outline-4">
|
||||
<h4 id="org7292a4d"><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: 2022-06-14 Tue 20:32</p>
|
||||
<p class="date">Created: 2022-06-15 Wed 09:12</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>
|
||||
<!-- 2022-06-14 Tue 20:31 -->
|
||||
<!-- 2022-06-15 Wed 09:12 -->
|
||||
<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="#org0e127a1">-</a></li>
|
||||
<li><a href="#orgd1e7779">1. Data types</a>
|
||||
<li><a href="#orga27c07e">-</a></li>
|
||||
<li><a href="#org483eb19">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org3e79e48">1.1. Vector</a></li>
|
||||
<li><a href="#org323be6f">1.2. Matrix</a></li>
|
||||
<li><a href="#org6ffe306">1.3. Tensor</a></li>
|
||||
<li><a href="#org29a673e">1.4. Reshaping</a>
|
||||
<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>
|
||||
<ul>
|
||||
<li><a href="#org099140d">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgd68ab49">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org025203a">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org2deb387">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org6065e32">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgc4725e6">1.4.6. Tensor -> Matrix</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf0d75bd">1.5. Access macros</a></li>
|
||||
<li><a href="#org0b9b0c3">1.6. Set all elements</a>
|
||||
<li><a href="#org04fc71f">1.5. Access macros</a></li>
|
||||
<li><a href="#org31a28c9">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org24bb0d5">1.6.1. Vector</a></li>
|
||||
<li><a href="#org4b0839e">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org8e2846b">1.6.3. Tensor</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7b1177d">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orged899ad">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2a0657a">2. Matrix operations</a>
|
||||
<li><a href="#org9b9d202">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org31f6a66">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgad74ea6">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orgb6fa7e8">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orge8228b3">2.4. <code>qmckl_transpose</code></a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e127a1" class="outline-2">
|
||||
<h2 id="org0e127a1">-</h2>
|
||||
<div class="outline-text-2" id="text-org0e127a1">
|
||||
<div id="outline-container-orga27c07e" class="outline-2">
|
||||
<h2 id="orga27c07e">-</h2>
|
||||
<div class="outline-text-2" id="text-orga27c07e">
|
||||
<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-orgd1e7779" class="outline-2">
|
||||
<h2 id="orgd1e7779"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org483eb19" class="outline-2">
|
||||
<h2 id="org483eb19"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org3e79e48" class="outline-3">
|
||||
<h3 id="org3e79e48"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org0bb9cf8" class="outline-3">
|
||||
<h3 id="org0bb9cf8"><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-org323be6f" class="outline-3">
|
||||
<h3 id="org323be6f"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org1f17c33" class="outline-3">
|
||||
<h3 id="org1f17c33"><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-org6ffe306" class="outline-3">
|
||||
<h3 id="org6ffe306"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-orgd81bd34" class="outline-3">
|
||||
<h3 id="orgd81bd34"><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-org29a673e" class="outline-3">
|
||||
<h3 id="org29a673e"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org83b1932" class="outline-3">
|
||||
<h3 id="org83b1932"><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-org099140d" class="outline-4">
|
||||
<h4 id="org099140d"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org28bc91f" class="outline-4">
|
||||
<h4 id="org28bc91f"><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-orgd68ab49" class="outline-4">
|
||||
<h4 id="orgd68ab49"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org7d5355e" class="outline-4">
|
||||
<h4 id="org7d5355e"><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-org025203a" class="outline-4">
|
||||
<h4 id="org025203a"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-orgc7175ac" class="outline-4">
|
||||
<h4 id="orgc7175ac"><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-org2deb387" class="outline-4">
|
||||
<h4 id="org2deb387"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org67abe16" class="outline-4">
|
||||
<h4 id="org67abe16"><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-org6065e32" class="outline-4">
|
||||
<h4 id="org6065e32"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org94d2b8a" class="outline-4">
|
||||
<h4 id="org94d2b8a"><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-orgc4725e6" class="outline-4">
|
||||
<h4 id="orgc4725e6"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org2815ecb" class="outline-4">
|
||||
<h4 id="org2815ecb"><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-orgf0d75bd" class="outline-3">
|
||||
<h3 id="orgf0d75bd"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org04fc71f" class="outline-3">
|
||||
<h3 id="org04fc71f"><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-org0b9b0c3" class="outline-3">
|
||||
<h3 id="org0b9b0c3"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org31a28c9" class="outline-3">
|
||||
<h3 id="org31a28c9"><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-org24bb0d5" class="outline-4">
|
||||
<h4 id="org24bb0d5"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-orge57f6a1" class="outline-4">
|
||||
<h4 id="orge57f6a1"><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-org4b0839e" class="outline-4">
|
||||
<h4 id="org4b0839e"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org1129147" class="outline-4">
|
||||
<h4 id="org1129147"><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-org8e2846b" class="outline-4">
|
||||
<h4 id="org8e2846b"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-orga055e93" class="outline-4">
|
||||
<h4 id="orga055e93"><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-org7b1177d" class="outline-3">
|
||||
<h3 id="org7b1177d"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<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 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-org2a0657a" class="outline-2">
|
||||
<h2 id="org2a0657a"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org9b9d202" class="outline-2">
|
||||
<h2 id="org9b9d202"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org31f6a66" class="outline-3">
|
||||
<h3 id="org31f6a66"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<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 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="orgb9056a8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org23e2230" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1006,8 +1006,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad74ea6" class="outline-3">
|
||||
<h3 id="orgad74ea6"><span class="section-number-3">2.2</span> <code>qmckl_matmul</code></h3>
|
||||
<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 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="org12c5bf8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org35d6651" 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-orgb6fa7e8" class="outline-3">
|
||||
<h3 id="orgb6fa7e8"><span class="section-number-3">2.3</span> <code>qmckl_adjugate</code></h3>
|
||||
<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 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="org0a12f2a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcebc595" 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-orge8228b3" class="outline-3">
|
||||
<h3 id="orge8228b3"><span class="section-number-3">2.4</span> <code>qmckl_transpose</code></h3>
|
||||
<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 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: 2022-06-14 Tue 20:31</p>
|
||||
<p class="date">Created: 2022-06-15 Wed 09:12</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>
|
||||
<!-- 2022-06-14 Tue 20:31 -->
|
||||
<!-- 2022-06-15 Wed 09:12 -->
|
||||
<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="#org391a19b">1. Context handling</a>
|
||||
<li><a href="#orgbf37e2c">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orgde2eb1c">1.1. Data structure</a></li>
|
||||
<li><a href="#org40354d6">1.2. Creation</a></li>
|
||||
<li><a href="#orgd65e750">1.3. Locking</a></li>
|
||||
<li><a href="#org0122bf7">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org6854748">1.5. Destroy</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org391a19b" class="outline-2">
|
||||
<h2 id="org391a19b"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-orgbf37e2c" class="outline-2">
|
||||
<h2 id="orgbf37e2c"><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="orga712db3"><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="orga1aa964"><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-orgde2eb1c" class="outline-3">
|
||||
<h3 id="orgde2eb1c"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org64f8286" class="outline-3">
|
||||
<h3 id="org64f8286"><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="#org40354d6"><code>qmckl_context_create</code></a> <a href="#org6854748"><code>qmckl_context_destroy</code></a> and <a href="#org0122bf7"><code>qmckl_context_copy</code></a>
|
||||
<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>
|
||||
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-org40354d6" class="outline-3">
|
||||
<h3 id="org40354d6"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org759e385" class="outline-3">
|
||||
<h3 id="org759e385"><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-orgd65e750" class="outline-3">
|
||||
<h3 id="orgd65e750"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org5ba1887" class="outline-3">
|
||||
<h3 id="org5ba1887"><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-org0122bf7" class="outline-3">
|
||||
<h3 id="org0122bf7"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<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 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-org6854748" class="outline-3">
|
||||
<h3 id="org6854748"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org95c3ee3" class="outline-3">
|
||||
<h3 id="org95c3ee3"><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: 2022-06-14 Tue 20:31</p>
|
||||
<p class="date">Created: 2022-06-15 Wed 09:12</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>
|
||||
<!-- 2022-06-14 Tue 20:31 -->
|
||||
<!-- 2022-06-15 Wed 09:12 -->
|
||||
<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="#orgabf04ac">1. Context</a>
|
||||
<li><a href="#orgd35b80f">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orga924e56">1.1. Data structure</a></li>
|
||||
<li><a href="#orge3ef431">1.2. Access functions</a></li>
|
||||
<li><a href="#org4ea92bb">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgd3d5990">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orga07a122">1.5. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb6d3ab8">2. Computation</a>
|
||||
<li><a href="#orgd6e6bd2">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org664fe67">2.1. Determinant matrix</a>
|
||||
<li><a href="#orgea2444d">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org265f457">2.1.1. Get</a></li>
|
||||
<li><a href="#orgb57e20e">2.1.2. Provide</a></li>
|
||||
<li><a href="#org18ac759">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgb8e5a0e">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org4c8970c">2.1.5. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org699f65f">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org9621e25">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org2a2ea24">2.2.1. Get</a></li>
|
||||
<li><a href="#org0ea918f">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgf8aaae5">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgbfd049f">2.2.4. Compute beta</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -345,8 +345,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgabf04ac" class="outline-2">
|
||||
<h2 id="orgabf04ac"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgd35b80f" class="outline-2">
|
||||
<h2 id="orgd35b80f"><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-orga924e56" class="outline-3">
|
||||
<h3 id="orga924e56"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgfde4f35" class="outline-3">
|
||||
<h3 id="orgfde4f35"><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-orge3ef431" class="outline-3">
|
||||
<h3 id="orge3ef431"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org9ad1af3" class="outline-3">
|
||||
<h3 id="org9ad1af3"><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-org4ea92bb" class="outline-3">
|
||||
<h3 id="org4ea92bb"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgb74dbcb" class="outline-3">
|
||||
<h3 id="orgb74dbcb"><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-orgd3d5990" class="outline-3">
|
||||
<h3 id="orgd3d5990"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-orgec108b9" class="outline-3">
|
||||
<h3 id="orgec108b9"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-orga07a122" class="outline-3">
|
||||
<h3 id="orga07a122"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org05d4e66" class="outline-3">
|
||||
<h3 id="org05d4e66"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb6d3ab8" class="outline-2">
|
||||
<h2 id="orgb6d3ab8"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgd6e6bd2" class="outline-2">
|
||||
<h2 id="orgd6e6bd2"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org664fe67" class="outline-3">
|
||||
<h3 id="org664fe67"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-orgea2444d" class="outline-3">
|
||||
<h3 id="orgea2444d"><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-org265f457" class="outline-4">
|
||||
<h4 id="org265f457"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org17c8adf" class="outline-4">
|
||||
<h4 id="org17c8adf"><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-orgb57e20e" class="outline-4">
|
||||
<h4 id="orgb57e20e"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org2537400" class="outline-4">
|
||||
<h4 id="org2537400"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org18ac759" class="outline-4">
|
||||
<h4 id="org18ac759"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org4907796" class="outline-4">
|
||||
<h4 id="org4907796"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgd15d03c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd0eeddc" 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-orgb8e5a0e" class="outline-4">
|
||||
<h4 id="orgb8e5a0e"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgba2ac38" class="outline-4">
|
||||
<h4 id="orgba2ac38"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org25f55d4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6d2c38b" 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-org4c8970c" class="outline-4">
|
||||
<h4 id="org4c8970c"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-orgfeb2372" class="outline-4">
|
||||
<h4 id="orgfeb2372"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org699f65f" class="outline-3">
|
||||
<h3 id="org699f65f"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<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 class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2a2ea24" class="outline-4">
|
||||
<h4 id="org2a2ea24"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org17e712f" class="outline-4">
|
||||
<h4 id="org17e712f"><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-org0ea918f" class="outline-4">
|
||||
<h4 id="org0ea918f"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org9ad2765" class="outline-4">
|
||||
<h4 id="org9ad2765"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf8aaae5" class="outline-4">
|
||||
<h4 id="orgf8aaae5"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org8632f2b" class="outline-4">
|
||||
<h4 id="org8632f2b"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgeb856e9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org56edbbb" 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-orgbfd049f" class="outline-4">
|
||||
<h4 id="orgbfd049f"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org2382df3" class="outline-4">
|
||||
<h4 id="org2382df3"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org5e1680e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org17eec0e" 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: 2022-06-14 Tue 20:31</p>
|
||||
<p class="date">Created: 2022-06-15 Wed 09:12</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>
|
||||
<!-- 2022-06-14 Tue 20:32 -->
|
||||
<!-- 2022-06-15 Wed 09:12 -->
|
||||
<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="#orgf334f05">1. Squared distance</a>
|
||||
<li><a href="#org3a0bffb">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgfc5fbb1">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org802532f">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org23c85b9">1.1.1. Performance</a></li>
|
||||
<li><a href="#org89b0d52">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3a3ffcf">2. Distance</a>
|
||||
<li><a href="#org39d6c7d">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org3eb5c52">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orgb3113cc">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgaf3e0fa">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orga351ea9">2.1.2. C header</a></li>
|
||||
<li><a href="#org621f2bf">2.1.3. Source</a></li>
|
||||
<li><a href="#orgfc25ca4">2.1.4. Performance</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgebdb4a5">3. Rescaled Distance</a>
|
||||
<li><a href="#org2f23f2b">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orga0ec16b">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org25c3d26">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgc50ded7">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org5c19499">3.1.2. C header</a></li>
|
||||
<li><a href="#orge04a6e3">3.1.3. Source</a></li>
|
||||
<li><a href="#org544f1ac">3.1.4. Performance</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3f609e9">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#orgdb9fe13">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org1878ac7">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#orgd4d02dc">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf334f05" class="outline-2">
|
||||
<h2 id="orgf334f05"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org3a0bffb" class="outline-2">
|
||||
<h2 id="org3a0bffb"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgfc5fbb1" class="outline-3">
|
||||
<h3 id="orgfc5fbb1"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<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 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="org264fc7b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd54e583" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -659,8 +659,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org23c85b9" class="outline-4">
|
||||
<h4 id="org23c85b9"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org89b0d52" class="outline-4">
|
||||
<h4 id="org89b0d52"><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-org3a3ffcf" class="outline-2">
|
||||
<h2 id="org3a3ffcf"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org39d6c7d" class="outline-2">
|
||||
<h2 id="org39d6c7d"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org3eb5c52" class="outline-3">
|
||||
<h3 id="org3eb5c52"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<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 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="orgddbef61" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd8f9c7d" 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-orgaf3e0fa" class="outline-4">
|
||||
<h4 id="orgaf3e0fa"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org3f9f991" class="outline-4">
|
||||
<h4 id="org3f9f991"><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-orga351ea9" class="outline-4">
|
||||
<h4 id="orga351ea9"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org02bf346" class="outline-4">
|
||||
<h4 id="org02bf346"><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-org621f2bf" class="outline-4">
|
||||
<h4 id="org621f2bf"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgdf79a0a" class="outline-4">
|
||||
<h4 id="orgdf79a0a"><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-orgfc25ca4" class="outline-4">
|
||||
<h4 id="orgfc25ca4"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org11923c7" class="outline-4">
|
||||
<h4 id="org11923c7"><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-orgebdb4a5" class="outline-2">
|
||||
<h2 id="orgebdb4a5"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org2f23f2b" class="outline-2">
|
||||
<h2 id="org2f23f2b"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orga0ec16b" class="outline-3">
|
||||
<h3 id="orga0ec16b"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<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 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="org5ed5315" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7b3eaf7" 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-orgc50ded7" class="outline-4">
|
||||
<h4 id="orgc50ded7"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org380df2d" class="outline-4">
|
||||
<h4 id="org380df2d"><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-org5c19499" class="outline-4">
|
||||
<h4 id="org5c19499"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org8d04f9f" class="outline-4">
|
||||
<h4 id="org8d04f9f"><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-orge04a6e3" class="outline-4">
|
||||
<h4 id="orge04a6e3"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgd653ea1" class="outline-4">
|
||||
<h4 id="orgd653ea1"><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-org544f1ac" class="outline-4">
|
||||
<h4 id="org544f1ac"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org8d67669" class="outline-4">
|
||||
<h4 id="org8d67669"><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-org3f609e9" class="outline-2">
|
||||
<h2 id="org3f609e9"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-orgdb9fe13" class="outline-2">
|
||||
<h2 id="orgdb9fe13"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org1878ac7" class="outline-3">
|
||||
<h3 id="org1878ac7"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<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 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="org5985162" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge2e15ec" 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: 2022-06-14 Tue 20:32</p>
|
||||
<p class="date">Created: 2022-06-15 Wed 09:12</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>
|
||||
<!-- 2022-06-14 Tue 20:31 -->
|
||||
<!-- 2022-06-15 Wed 09:12 -->
|
||||
<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="#org95abeb3">1. Context</a>
|
||||
<li><a href="#org6aba778">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgaf14579">1.1. Data structure</a></li>
|
||||
<li><a href="#org457ca60">1.2. Access functions</a>
|
||||
<li><a href="#org76b0f65">1.1. Data structure</a></li>
|
||||
<li><a href="#org52729da">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgea85420">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#orgc32a7f9">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org22d2de7">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org45d63d9">1.2.4. Electron coordinates</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org357b1c3">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orge2e5edd">1.4. Test</a></li>
|
||||
<li><a href="#org1e5931b">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org006629b">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8ff3024">2. Computation</a>
|
||||
<li><a href="#orgf79ed49">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org815f3c1">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orga2849c1">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#orged08254">2.1.1. Get</a></li>
|
||||
<li><a href="#org8ecb197">2.1.2. Compute</a></li>
|
||||
<li><a href="#org010306e">2.1.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1409703">2.2. Electron-electron rescaled distances</a>
|
||||
<li><a href="#orgaac8856">2.2. Electron-electron rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgdf2c8b3">2.2.1. Get</a></li>
|
||||
<li><a href="#org1025137">2.2.2. Compute</a></li>
|
||||
<li><a href="#org9504d87">2.2.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc881630">2.3. Electron-electron rescaled distance gradients and Laplacian with respect to electron coords</a>
|
||||
<li><a href="#orgc176541">2.3. Electron-electron rescaled distance gradients and Laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#orgd03739a">2.3.1. Get</a></li>
|
||||
<li><a href="#org88ece43">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgbfaba94">2.3.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4bdbd08">2.4. Electron-electron potential</a>
|
||||
<li><a href="#org663c716">2.4. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgcd8c0f2">2.4.1. Get</a></li>
|
||||
<li><a href="#orgc5df2b9">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgadbccf7">2.4.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org163eda2">2.5. Electron-nucleus distances</a>
|
||||
<li><a href="#orgf2d69df">2.5. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgb93d6dd">2.5.1. Get</a></li>
|
||||
<li><a href="#orgd804bf6">2.5.2. Compute</a></li>
|
||||
<li><a href="#org48b9ac7">2.5.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdfbd548">2.6. Electron-nucleus rescaled distances</a>
|
||||
<li><a href="#org3fa77de">2.6. Electron-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org33b48c8">2.6.1. Get</a></li>
|
||||
<li><a href="#org2eb05f3">2.6.2. Compute</a></li>
|
||||
<li><a href="#orga00eb49">2.6.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgccdbf44">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#orgf9f63bd">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#orgc47ba68">2.7.1. Get</a></li>
|
||||
<li><a href="#orgfe878c9">2.7.2. Compute</a></li>
|
||||
<li><a href="#org7e93a96">2.7.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org871e75a">2.8. Electron-nucleus potential</a>
|
||||
<li><a href="#org70a5f8b">2.8. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgd390728">2.8.1. Get</a></li>
|
||||
<li><a href="#org411c7b9">2.8.2. Compute</a></li>
|
||||
<li><a href="#org2e397fa">2.8.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6454704">2.9. Generate initial coordinates</a></li>
|
||||
<li><a href="#org66b2c9f">2.9. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org95abeb3" class="outline-2">
|
||||
<h2 id="org95abeb3"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org6aba778" class="outline-2">
|
||||
<h2 id="org6aba778"><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-orgaf14579" class="outline-3">
|
||||
<h3 id="orgaf14579"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org76b0f65" class="outline-3">
|
||||
<h3 id="org76b0f65"><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-org457ca60" class="outline-3">
|
||||
<h3 id="org457ca60"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org52729da" class="outline-3">
|
||||
<h3 id="org52729da"><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-orgea85420" class="outline-4">
|
||||
<h4 id="orgea85420"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
<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>
|
||||
|
||||
<div id="outline-container-orgc32a7f9" class="outline-4">
|
||||
<h4 id="orgc32a7f9"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<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 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-org22d2de7" class="outline-4">
|
||||
<h4 id="org22d2de7"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
<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>
|
||||
|
||||
<div id="outline-container-org45d63d9" class="outline-4">
|
||||
<h4 id="org45d63d9"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org6947040" class="outline-4">
|
||||
<h4 id="org6947040"><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-org357b1c3" class="outline-3">
|
||||
<h3 id="org357b1c3"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org1e5931b" class="outline-3">
|
||||
<h3 id="org1e5931b"><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-orge2e5edd" class="outline-3">
|
||||
<h3 id="orge2e5edd"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org006629b" class="outline-3">
|
||||
<h3 id="org006629b"><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-org8ff3024" class="outline-2">
|
||||
<h2 id="org8ff3024"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgf79ed49" class="outline-2">
|
||||
<h2 id="orgf79ed49"><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-org815f3c1" class="outline-3">
|
||||
<h3 id="org815f3c1"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orga2849c1" class="outline-3">
|
||||
<h3 id="orga2849c1"><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-orged08254" class="outline-4">
|
||||
<h4 id="orged08254"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org484eec4" class="outline-4">
|
||||
<h4 id="org484eec4"><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-org8ecb197" class="outline-4">
|
||||
<h4 id="org8ecb197"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd1c5382" class="outline-4">
|
||||
<h4 id="orgd1c5382"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgb9e1a65" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc6622b2" 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-org010306e" class="outline-4">
|
||||
<h4 id="org010306e"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org13a0c81" class="outline-4">
|
||||
<h4 id="org13a0c81"><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-org1409703" class="outline-3">
|
||||
<h3 id="org1409703"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<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 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-orgdf2c8b3" class="outline-4">
|
||||
<h4 id="orgdf2c8b3"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org9d66f22" class="outline-4">
|
||||
<h4 id="org9d66f22"><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-org1025137" class="outline-4">
|
||||
<h4 id="org1025137"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orge519c43" class="outline-4">
|
||||
<h4 id="orge519c43"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org93bc9a4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org03639c3" 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-org9504d87" class="outline-4">
|
||||
<h4 id="org9504d87"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgff5a353" class="outline-4">
|
||||
<h4 id="orgff5a353"><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-orgc881630" class="outline-3">
|
||||
<h3 id="orgc881630"><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-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 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-orgd03739a" class="outline-4">
|
||||
<h4 id="orgd03739a"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org1064725" class="outline-4">
|
||||
<h4 id="org1064725"><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-org88ece43" class="outline-4">
|
||||
<h4 id="org88ece43"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org455e32a" class="outline-4">
|
||||
<h4 id="org455e32a"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org32e47f8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2957ac8" 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-orgbfaba94" class="outline-4">
|
||||
<h4 id="orgbfaba94"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org495f05c" class="outline-4">
|
||||
<h4 id="org495f05c"><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-org4bdbd08" class="outline-3">
|
||||
<h3 id="org4bdbd08"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org663c716" class="outline-3">
|
||||
<h3 id="org663c716"><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-orgcd8c0f2" class="outline-4">
|
||||
<h4 id="orgcd8c0f2"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orge69572b" class="outline-4">
|
||||
<h4 id="orge69572b"><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-orgc5df2b9" class="outline-4">
|
||||
<h4 id="orgc5df2b9"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd4d4add" class="outline-4">
|
||||
<h4 id="orgd4d4add"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org1a118e1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5521fc4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1666,8 +1666,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgadbccf7" class="outline-4">
|
||||
<h4 id="orgadbccf7"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org8ed6dc9" class="outline-4">
|
||||
<h4 id="org8ed6dc9"><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-org163eda2" class="outline-3">
|
||||
<h3 id="org163eda2"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-orgf2d69df" class="outline-3">
|
||||
<h3 id="orgf2d69df"><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-orgb93d6dd" class="outline-4">
|
||||
<h4 id="orgb93d6dd"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-orgf5def39" class="outline-4">
|
||||
<h4 id="orgf5def39"><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-orgd804bf6" class="outline-4">
|
||||
<h4 id="orgd804bf6"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-orgda5f7a4" class="outline-4">
|
||||
<h4 id="orgda5f7a4"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="org12f33c5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0ffb434" 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-org48b9ac7" class="outline-4">
|
||||
<h4 id="org48b9ac7"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-org609cee3" class="outline-4">
|
||||
<h4 id="org609cee3"><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-orgdfbd548" class="outline-3">
|
||||
<h3 id="orgdfbd548"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<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 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-org33b48c8" class="outline-4">
|
||||
<h4 id="org33b48c8"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-orgaaf5b2d" class="outline-4">
|
||||
<h4 id="orgaaf5b2d"><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-org2eb05f3" class="outline-4">
|
||||
<h4 id="org2eb05f3"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org638ce47" class="outline-4">
|
||||
<h4 id="org638ce47"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="orga6d16a7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdfeba0e" 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-orga00eb49" class="outline-4">
|
||||
<h4 id="orga00eb49"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-orge9f3bc0" class="outline-4">
|
||||
<h4 id="orge9f3bc0"><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-orgccdbf44" class="outline-3">
|
||||
<h3 id="orgccdbf44"><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-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 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-orgc47ba68" class="outline-4">
|
||||
<h4 id="orgc47ba68"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-org39f076b" class="outline-4">
|
||||
<h4 id="org39f076b"><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-orgfe878c9" class="outline-4">
|
||||
<h4 id="orgfe878c9"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-org276e53a" class="outline-4">
|
||||
<h4 id="org276e53a"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="orgd61c3bc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org10a2a82" 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-org7e93a96" class="outline-4">
|
||||
<h4 id="org7e93a96"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-org43f62f6" class="outline-4">
|
||||
<h4 id="org43f62f6"><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-org871e75a" class="outline-3">
|
||||
<h3 id="org871e75a"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org70a5f8b" class="outline-3">
|
||||
<h3 id="org70a5f8b"><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-orgd390728" class="outline-4">
|
||||
<h4 id="orgd390728"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-orgfb903c6" class="outline-4">
|
||||
<h4 id="orgfb903c6"><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-org411c7b9" class="outline-4">
|
||||
<h4 id="org411c7b9"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-orgc5e3880" class="outline-4">
|
||||
<h4 id="orgc5e3880"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="orgb803d3c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb9c3da1" 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-org2e397fa" class="outline-4">
|
||||
<h4 id="org2e397fa"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-org28ceed8" class="outline-4">
|
||||
<h4 id="org28ceed8"><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-org6454704" class="outline-3">
|
||||
<h3 id="org6454704"><span class="section-number-3">2.9</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org66b2c9f" class="outline-3">
|
||||
<h3 id="org66b2c9f"><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: 2022-06-14 Tue 20:31</p>
|
||||
<p class="date">Created: 2022-06-15 Wed 09:12</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>
|
||||
<!-- 2022-06-14 Tue 20:31 -->
|
||||
<!-- 2022-06-15 Wed 09:12 -->
|
||||
<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="#org2f3d2ad">-</a></li>
|
||||
<li><a href="#org1de690f">1. Decoding errors</a></li>
|
||||
<li><a href="#orgbcb49ea">2. Data structure in context</a></li>
|
||||
<li><a href="#org8c1fec3">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org3dc9022">4. Get the error</a></li>
|
||||
<li><a href="#org7dbbe43">5. Failing</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f3d2ad" class="outline-2">
|
||||
<h2 id="org2f3d2ad">-</h2>
|
||||
<div class="outline-text-2" id="text-org2f3d2ad">
|
||||
<div id="outline-container-orgdcead76" class="outline-2">
|
||||
<h2 id="orgdcead76">-</h2>
|
||||
<div class="outline-text-2" id="text-orgdcead76">
|
||||
<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="org7e17b06"><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="org3665cf4"><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="org8ef12b4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9230b83" 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-org1de690f" class="outline-2">
|
||||
<h2 id="org1de690f"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org2089828" class="outline-2">
|
||||
<h2 id="org2089828"><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-orgbcb49ea" class="outline-2">
|
||||
<h2 id="orgbcb49ea"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orge438d9a" class="outline-2">
|
||||
<h2 id="orge438d9a"><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-org8c1fec3" class="outline-2">
|
||||
<h2 id="org8c1fec3"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<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 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-org3dc9022" class="outline-2">
|
||||
<h2 id="org3dc9022"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-orgdfe3029" class="outline-2">
|
||||
<h2 id="orgdfe3029"><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-org7dbbe43" class="outline-2">
|
||||
<h2 id="org7dbbe43"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org183c434" class="outline-2">
|
||||
<h2 id="org183c434"><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: 2022-06-14 Tue 20:31</p>
|
||||
<p class="date">Created: 2022-06-15 Wed 09:12</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>
|
||||
<!-- 2022-06-14 Tue 20:31 -->
|
||||
<!-- 2022-06-15 Wed 09:12 -->
|
||||
<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="#org9da997a">1. Introduction</a></li>
|
||||
<li><a href="#org0285a8f">2. Context</a>
|
||||
<li><a href="#orgc297673">1. Introduction</a></li>
|
||||
<li><a href="#orgfdc1caf">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgb5dde3b">2.1. Data structure</a></li>
|
||||
<li><a href="#orge7f8356">2.2. Access functions</a></li>
|
||||
<li><a href="#org5bcd9aa">2.3. Initialization functions</a></li>
|
||||
<li><a href="#org31d09f7">2.4. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1a9bbdf">3. Computation</a>
|
||||
<li><a href="#org0847dfd">3. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org2662a75">3.1. Asymptotic component for \(J_{ee}\)</a>
|
||||
<li><a href="#org30cdf1e">3.1. Asymptotic component for \(J_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgc14db22">3.1.1. Get</a></li>
|
||||
<li><a href="#orgc0f554b">3.1.2. Compute</a></li>
|
||||
<li><a href="#org4511049">3.1.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8bebffb">3.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<li><a href="#orgb42a881">3.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgc6230d8">3.2.1. Get</a></li>
|
||||
<li><a href="#orga0cddd2">3.2.2. Compute</a></li>
|
||||
<li><a href="#orgc6f5e7b">3.2.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgba5eb2d">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<li><a href="#org3d30158">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org53c4111">3.3.1. Get</a></li>
|
||||
<li><a href="#orgf38dd18">3.3.2. Compute</a></li>
|
||||
<li><a href="#orgedc8960">3.3.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org68cc247">3.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<li><a href="#orgc2cabc9">3.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgd8a28ab">3.4.1. Get</a></li>
|
||||
<li><a href="#org2f9b180">3.4.2. Compute</a></li>
|
||||
<li><a href="#orgba07af9">3.4.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7456758">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<li><a href="#orgeb7d667">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org3e100f2">3.5.1. Get</a></li>
|
||||
<li><a href="#orgdb37130">3.5.2. Compute</a></li>
|
||||
<li><a href="#org22f6431">3.5.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org935eead">3.6. Electron-electron rescaled distances for each order</a>
|
||||
<li><a href="#org3d08c17">3.6. Electron-electron rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#org890bf50">3.6.1. Get</a></li>
|
||||
<li><a href="#orgd3ded9f">3.6.2. Compute</a></li>
|
||||
<li><a href="#org22d50b0">3.6.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org23e3e64">3.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#orgf8bf1a3">3.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgb854fcd">3.7.1. Get</a></li>
|
||||
<li><a href="#org2216051">3.7.2. Compute</a></li>
|
||||
<li><a href="#orgc1d3d49">3.7.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga63512b">3.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<li><a href="#orgadaaaa2">3.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#org70ad4d7">3.8.1. Get</a></li>
|
||||
<li><a href="#org80f8ab2">3.8.2. Compute</a></li>
|
||||
<li><a href="#org2e886e6">3.8.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8b95177">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#org6791ac7">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgdc967a7">3.9.1. Get</a></li>
|
||||
<li><a href="#orge8337a9">3.9.2. Compute</a></li>
|
||||
<li><a href="#orgb543e7b">3.9.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc6978ae">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org3fb5292">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org16ffdf2">3.10.1. Get</a></li>
|
||||
<li><a href="#org8121abe">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#org74feed0">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#org3dd9163">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org927a4a2">3.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#orgd2d7e87">3.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#orgcf46044">3.10.7. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org192dd3e">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org164b588">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org126bd80">3.11.1. Get</a></li>
|
||||
<li><a href="#org1a3f269">3.11.2. Compute naive</a></li>
|
||||
<li><a href="#org885bbf8">3.11.3. Compute</a></li>
|
||||
<li><a href="#org2f526ce">3.11.4. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org06472e1">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<li><a href="#org422b533">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<ul>
|
||||
<li><a href="#orgf42da68">3.12.1. Get</a></li>
|
||||
<li><a href="#org68e131a">3.12.2. Compute Naive</a></li>
|
||||
<li><a href="#org7c90229">3.12.3. Compute</a></li>
|
||||
<li><a href="#org6263b2a">3.12.4. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -440,8 +440,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9da997a" class="outline-2">
|
||||
<h2 id="org9da997a"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-orgc297673" class="outline-2">
|
||||
<h2 id="orgc297673"><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-org0285a8f" class="outline-2">
|
||||
<h2 id="org0285a8f"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orgfdc1caf" class="outline-2">
|
||||
<h2 id="orgfdc1caf"><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="org5b24c13" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgea5fb8e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -833,8 +833,8 @@ computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb5dde3b" class="outline-3">
|
||||
<h3 id="orgb5dde3b"><span class="section-number-3">2.1</span> Data structure</h3>
|
||||
<div id="outline-container-org9c3920d" class="outline-3">
|
||||
<h3 id="org9c3920d"><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-orge7f8356" class="outline-3">
|
||||
<h3 id="orge7f8356"><span class="section-number-3">2.2</span> Access functions</h3>
|
||||
<div id="outline-container-org29276b3" class="outline-3">
|
||||
<h3 id="org29276b3"><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-org5bcd9aa" class="outline-3">
|
||||
<h3 id="org5bcd9aa"><span class="section-number-3">2.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgee13ad0" class="outline-3">
|
||||
<h3 id="orgee13ad0"><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-org31d09f7" class="outline-3">
|
||||
<h3 id="org31d09f7"><span class="section-number-3">2.4</span> Test</h3>
|
||||
<div id="outline-container-org64ce79d" class="outline-3">
|
||||
<h3 id="org64ce79d"><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-org1a9bbdf" class="outline-2">
|
||||
<h2 id="org1a9bbdf"><span class="section-number-2">3</span> Computation</h2>
|
||||
<div id="outline-container-org0847dfd" class="outline-2">
|
||||
<h2 id="org0847dfd"><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-org2662a75" class="outline-3">
|
||||
<h3 id="org2662a75"><span class="section-number-3">3.1</span> Asymptotic component for \(J_{ee}\)</h3>
|
||||
<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 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-orgc14db22" class="outline-4">
|
||||
<h4 id="orgc14db22"><span class="section-number-4">3.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgd6ad0b9" class="outline-4">
|
||||
<h4 id="orgd6ad0b9"><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-orgc0f554b" class="outline-4">
|
||||
<h4 id="orgc0f554b"><span class="section-number-4">3.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org11651c3" class="outline-4">
|
||||
<h4 id="org11651c3"><span class="section-number-4">3.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="org66b52f6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcb50fdc" 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-org4511049" class="outline-4">
|
||||
<h4 id="org4511049"><span class="section-number-4">3.1.3</span> Test</h4>
|
||||
<div id="outline-container-org6ee66fb" class="outline-4">
|
||||
<h4 id="org6ee66fb"><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-org8bebffb" class="outline-3">
|
||||
<h3 id="org8bebffb"><span class="section-number-3">3.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<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 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-orgc6230d8" class="outline-4">
|
||||
<h4 id="orgc6230d8"><span class="section-number-4">3.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgffd877e" class="outline-4">
|
||||
<h4 id="orgffd877e"><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-orga0cddd2" class="outline-4">
|
||||
<h4 id="orga0cddd2"><span class="section-number-4">3.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgecde6fd" class="outline-4">
|
||||
<h4 id="orgecde6fd"><span class="section-number-4">3.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-2-2">
|
||||
<table id="org773b79b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1a6b580" 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-orgc6f5e7b" class="outline-4">
|
||||
<h4 id="orgc6f5e7b"><span class="section-number-4">3.2.3</span> Test</h4>
|
||||
<div id="outline-container-org82c6966" class="outline-4">
|
||||
<h4 id="org82c6966"><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-orgba5eb2d" class="outline-3">
|
||||
<h3 id="orgba5eb2d"><span class="section-number-3">3.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<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 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-org53c4111" class="outline-4">
|
||||
<h4 id="org53c4111"><span class="section-number-4">3.3.1</span> Get</h4>
|
||||
<div id="outline-container-org3955026" class="outline-4">
|
||||
<h4 id="org3955026"><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-orgf38dd18" class="outline-4">
|
||||
<h4 id="orgf38dd18"><span class="section-number-4">3.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd15ae64" class="outline-4">
|
||||
<h4 id="orgd15ae64"><span class="section-number-4">3.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-3-2">
|
||||
<table id="orgd01481f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf34b035" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2055,8 +2055,8 @@ TODO: Add equation
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-orgedc8960" class="outline-4">
|
||||
<h4 id="orgedc8960"><span class="section-number-4">3.3.3</span> Test</h4>
|
||||
<div id="outline-container-orga38acae" class="outline-4">
|
||||
<h4 id="orga38acae"><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-org68cc247" class="outline-3">
|
||||
<h3 id="org68cc247"><span class="section-number-3">3.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<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 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-orgd8a28ab" class="outline-4">
|
||||
<h4 id="orgd8a28ab"><span class="section-number-4">3.4.1</span> Get</h4>
|
||||
<div id="outline-container-org5bbba5d" class="outline-4">
|
||||
<h4 id="org5bbba5d"><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-org2f9b180" class="outline-4">
|
||||
<h4 id="org2f9b180"><span class="section-number-4">3.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgefd9e33" class="outline-4">
|
||||
<h4 id="orgefd9e33"><span class="section-number-4">3.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-4-2">
|
||||
<table id="orgb408be6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6a72f4c" 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-orgba07af9" class="outline-4">
|
||||
<h4 id="orgba07af9"><span class="section-number-4">3.4.3</span> Test</h4>
|
||||
<div id="outline-container-orge1213ae" class="outline-4">
|
||||
<h4 id="orge1213ae"><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-org7456758" class="outline-3">
|
||||
<h3 id="org7456758"><span class="section-number-3">3.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<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 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-org3e100f2" class="outline-4">
|
||||
<h4 id="org3e100f2"><span class="section-number-4">3.5.1</span> Get</h4>
|
||||
<div id="outline-container-orgd7ac475" class="outline-4">
|
||||
<h4 id="orgd7ac475"><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-orgdb37130" class="outline-4">
|
||||
<h4 id="orgdb37130"><span class="section-number-4">3.5.2</span> Compute</h4>
|
||||
<div id="outline-container-org12a666e" class="outline-4">
|
||||
<h4 id="org12a666e"><span class="section-number-4">3.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-5-2">
|
||||
<table id="org6e54a81" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd254fe9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2616,8 +2616,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org22f6431" class="outline-4">
|
||||
<h4 id="org22f6431"><span class="section-number-4">3.5.3</span> Test</h4>
|
||||
<div id="outline-container-orgc3f596d" class="outline-4">
|
||||
<h4 id="orgc3f596d"><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-org935eead" class="outline-3">
|
||||
<h3 id="org935eead"><span class="section-number-3">3.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<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 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-org890bf50" class="outline-4">
|
||||
<h4 id="org890bf50"><span class="section-number-4">3.6.1</span> Get</h4>
|
||||
<div id="outline-container-orgaf44189" class="outline-4">
|
||||
<h4 id="orgaf44189"><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-orgd3ded9f" class="outline-4">
|
||||
<h4 id="orgd3ded9f"><span class="section-number-4">3.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org6df5b00" class="outline-4">
|
||||
<h4 id="org6df5b00"><span class="section-number-4">3.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-6-2">
|
||||
<table id="org40a30f0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3711c56" 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-org22d50b0" class="outline-4">
|
||||
<h4 id="org22d50b0"><span class="section-number-4">3.6.3</span> Test</h4>
|
||||
<div id="outline-container-orgbbe6cd4" class="outline-4">
|
||||
<h4 id="orgbbe6cd4"><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-org23e3e64" class="outline-3">
|
||||
<h3 id="org23e3e64"><span class="section-number-3">3.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<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 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-orgb854fcd" class="outline-4">
|
||||
<h4 id="orgb854fcd"><span class="section-number-4">3.7.1</span> Get</h4>
|
||||
<div id="outline-container-orgd68c048" class="outline-4">
|
||||
<h4 id="orgd68c048"><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-org2216051" class="outline-4">
|
||||
<h4 id="org2216051"><span class="section-number-4">3.7.2</span> Compute</h4>
|
||||
<div id="outline-container-orge97fafc" class="outline-4">
|
||||
<h4 id="orge97fafc"><span class="section-number-4">3.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-7-2">
|
||||
<table id="orgd6c5bad" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org97e1f3f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3236,8 +3236,8 @@ TODO: write formulae
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc1d3d49" class="outline-4">
|
||||
<h4 id="orgc1d3d49"><span class="section-number-4">3.7.3</span> Test</h4>
|
||||
<div id="outline-container-orgbd8db2d" class="outline-4">
|
||||
<h4 id="orgbd8db2d"><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-orga63512b" class="outline-3">
|
||||
<h3 id="orga63512b"><span class="section-number-3">3.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<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 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-org70ad4d7" class="outline-4">
|
||||
<h4 id="org70ad4d7"><span class="section-number-4">3.8.1</span> Get</h4>
|
||||
<div id="outline-container-org9c6ad3c" class="outline-4">
|
||||
<h4 id="org9c6ad3c"><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-org80f8ab2" class="outline-4">
|
||||
<h4 id="org80f8ab2"><span class="section-number-4">3.8.2</span> Compute</h4>
|
||||
<div id="outline-container-orge2a4609" class="outline-4">
|
||||
<h4 id="orge2a4609"><span class="section-number-4">3.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-8-2">
|
||||
<table id="orgd6dc92f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org436ebed" 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-org2e886e6" class="outline-4">
|
||||
<h4 id="org2e886e6"><span class="section-number-4">3.8.3</span> Test</h4>
|
||||
<div id="outline-container-org6db85db" class="outline-4">
|
||||
<h4 id="org6db85db"><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-org8b95177" class="outline-3">
|
||||
<h3 id="org8b95177"><span class="section-number-3">3.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<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 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-orgdc967a7" class="outline-4">
|
||||
<h4 id="orgdc967a7"><span class="section-number-4">3.9.1</span> Get</h4>
|
||||
<div id="outline-container-org09a3c47" class="outline-4">
|
||||
<h4 id="org09a3c47"><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-orge8337a9" class="outline-4">
|
||||
<h4 id="orge8337a9"><span class="section-number-4">3.9.2</span> Compute</h4>
|
||||
<div id="outline-container-org0a694e7" class="outline-4">
|
||||
<h4 id="org0a694e7"><span class="section-number-4">3.9.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-9-2">
|
||||
<table id="org49b1746" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgffd21e6" 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-orgb543e7b" class="outline-4">
|
||||
<h4 id="orgb543e7b"><span class="section-number-4">3.9.3</span> Test</h4>
|
||||
<div id="outline-container-orgb3da64e" class="outline-4">
|
||||
<h4 id="orgb3da64e"><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-orgc6978ae" class="outline-3">
|
||||
<h3 id="orgc6978ae"><span class="section-number-3">3.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<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 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-org16ffdf2" class="outline-4">
|
||||
<h4 id="org16ffdf2"><span class="section-number-4">3.10.1</span> Get</h4>
|
||||
<div id="outline-container-orge5c66a1" class="outline-4">
|
||||
<h4 id="orge5c66a1"><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-org8121abe" class="outline-4">
|
||||
<h4 id="org8121abe"><span class="section-number-4">3.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<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 class="outline-text-4" id="text-3-10-2">
|
||||
<table id="org06d0aba" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org53300c4" 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-org74feed0" class="outline-4">
|
||||
<h4 id="org74feed0"><span class="section-number-4">3.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<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 class="outline-text-4" id="text-3-10-3">
|
||||
<table id="org9aa4f8a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org25dc681" 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-org3dd9163" class="outline-4">
|
||||
<h4 id="org3dd9163"><span class="section-number-4">3.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<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 class="outline-text-4" id="text-3-10-4">
|
||||
<table id="orgda84795" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org746990f" 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-org927a4a2" class="outline-4">
|
||||
<h4 id="org927a4a2"><span class="section-number-4">3.10.5</span> Compute tmp<sub>c</sub></h4>
|
||||
<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 class="outline-text-4" id="text-3-10-5">
|
||||
<table id="orgfbf03ac" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org882cd6a" 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-orgd2d7e87" class="outline-4">
|
||||
<h4 id="orgd2d7e87"><span class="section-number-4">3.10.6</span> Compute dtmp<sub>c</sub></h4>
|
||||
<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 class="outline-text-4" id="text-3-10-6">
|
||||
<table id="org0ac6234" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga340bc5" 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-orgcf46044" class="outline-4">
|
||||
<h4 id="orgcf46044"><span class="section-number-4">3.10.7</span> Test</h4>
|
||||
<div id="outline-container-org7b9d769" class="outline-4">
|
||||
<h4 id="org7b9d769"><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-org192dd3e" class="outline-3">
|
||||
<h3 id="org192dd3e"><span class="section-number-3">3.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<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 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-org126bd80" class="outline-4">
|
||||
<h4 id="org126bd80"><span class="section-number-4">3.11.1</span> Get</h4>
|
||||
<div id="outline-container-org1e7a316" class="outline-4">
|
||||
<h4 id="org1e7a316"><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-org1a3f269" class="outline-4">
|
||||
<h4 id="org1a3f269"><span class="section-number-4">3.11.2</span> Compute naive</h4>
|
||||
<div id="outline-container-org6a5b92d" class="outline-4">
|
||||
<h4 id="org6a5b92d"><span class="section-number-4">3.11.2</span> Compute naive</h4>
|
||||
<div class="outline-text-4" id="text-3-11-2">
|
||||
<table id="org7826b03" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgae37551" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4902,10 +4902,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org885bbf8" class="outline-4">
|
||||
<h4 id="org885bbf8"><span class="section-number-4">3.11.3</span> Compute</h4>
|
||||
<div id="outline-container-orge35f71a" class="outline-4">
|
||||
<h4 id="orge35f71a"><span class="section-number-4">3.11.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-11-3">
|
||||
<table id="org4796ca1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgea7d453" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5079,8 +5079,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f526ce" class="outline-4">
|
||||
<h4 id="org2f526ce"><span class="section-number-4">3.11.4</span> Test</h4>
|
||||
<div id="outline-container-org3151615" class="outline-4">
|
||||
<h4 id="org3151615"><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-org06472e1" class="outline-3">
|
||||
<h3 id="org06472e1"><span class="section-number-3">3.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<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 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-orgf42da68" class="outline-4">
|
||||
<h4 id="orgf42da68"><span class="section-number-4">3.12.1</span> Get</h4>
|
||||
<div id="outline-container-orga6d8bba" class="outline-4">
|
||||
<h4 id="orga6d8bba"><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-org68e131a" class="outline-4">
|
||||
<h4 id="org68e131a"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
|
||||
<div id="outline-container-orgbdcfd25" class="outline-4">
|
||||
<h4 id="orgbdcfd25"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
|
||||
<div class="outline-text-4" id="text-3-12-2">
|
||||
<table id="orga609bbc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8161328" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5340,10 +5340,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7c90229" class="outline-4">
|
||||
<h4 id="org7c90229"><span class="section-number-4">3.12.3</span> Compute</h4>
|
||||
<div id="outline-container-orgd733d49" class="outline-4">
|
||||
<h4 id="orgd733d49"><span class="section-number-4">3.12.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-12-3">
|
||||
<table id="org5a436b9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org81f8634" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5551,8 +5551,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6263b2a" class="outline-4">
|
||||
<h4 id="org6263b2a"><span class="section-number-4">3.12.4</span> Test</h4>
|
||||
<div id="outline-container-org70028dc" class="outline-4">
|
||||
<h4 id="org70028dc"><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: 2022-06-14 Tue 20:31</p>
|
||||
<p class="date">Created: 2022-06-15 Wed 09:12</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>
|
||||
<!-- 2022-06-14 Tue 20:31 -->
|
||||
<!-- 2022-06-15 Wed 09:12 -->
|
||||
<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="#org5242ea2">1. Context</a>
|
||||
<li><a href="#org5521a75">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgff47938">1.1. Data structure</a></li>
|
||||
<li><a href="#orged52ac8">1.1. Data structure</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7c67cae">2. Computation</a>
|
||||
<li><a href="#org8b4379b">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org511a5f1">2.1. Kinetic energy</a>
|
||||
<li><a href="#org6b6342b">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org90dc927">2.1.1. Get</a></li>
|
||||
<li><a href="#orgbf4f8ba">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgafcce5c">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org18f27f5">2.1.4. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org905f276">2.2. Potential energy</a>
|
||||
<li><a href="#org84b71ae">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgbd70e72">2.2.1. Get</a></li>
|
||||
<li><a href="#org1a486b4">2.2.2. Provide</a></li>
|
||||
<li><a href="#org7e0f417">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgabb7eb5">2.2.4. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8ec0fa8">2.3. Local energy</a>
|
||||
<li><a href="#org42c51da">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org2e27373">2.3.1. Get</a></li>
|
||||
<li><a href="#org029af75">2.3.2. Provide</a></li>
|
||||
<li><a href="#org92b2f00">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orge4ced68">2.3.4. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge18ed5f">2.4. Drift vector</a>
|
||||
<li><a href="#org62bab25">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org31fb6be">2.4.1. Get</a></li>
|
||||
<li><a href="#org1a3ea17">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgc443936">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgf28e49e">2.4.4. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -378,8 +378,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5242ea2" class="outline-2">
|
||||
<h2 id="org5242ea2"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org5521a75" class="outline-2">
|
||||
<h2 id="org5521a75"><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-orgff47938" class="outline-3">
|
||||
<h3 id="orgff47938"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orged52ac8" class="outline-3">
|
||||
<h3 id="orged52ac8"><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-org7c67cae" class="outline-2">
|
||||
<h2 id="org7c67cae"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org8b4379b" class="outline-2">
|
||||
<h2 id="org8b4379b"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org511a5f1" class="outline-3">
|
||||
<h3 id="org511a5f1"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org6b6342b" class="outline-3">
|
||||
<h3 id="org6b6342b"><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-org90dc927" class="outline-4">
|
||||
<h4 id="org90dc927"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orge981e2c" class="outline-4">
|
||||
<h4 id="orge981e2c"><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-orgbf4f8ba" class="outline-4">
|
||||
<h4 id="orgbf4f8ba"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org7a3cf67" class="outline-4">
|
||||
<h4 id="org7a3cf67"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgafcce5c" class="outline-4">
|
||||
<h4 id="orgafcce5c"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<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 class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgd2a5aea" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgeb52b8c" 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-org18f27f5" class="outline-4">
|
||||
<h4 id="org18f27f5"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org9a0ac85" class="outline-4">
|
||||
<h4 id="org9a0ac85"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org905f276" class="outline-3">
|
||||
<h3 id="org905f276"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org84b71ae" class="outline-3">
|
||||
<h3 id="org84b71ae"><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-orgbd70e72" class="outline-4">
|
||||
<h4 id="orgbd70e72"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgd85b345" class="outline-4">
|
||||
<h4 id="orgd85b345"><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-org1a486b4" class="outline-4">
|
||||
<h4 id="org1a486b4"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgddbc0d2" class="outline-4">
|
||||
<h4 id="orgddbc0d2"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e0f417" class="outline-4">
|
||||
<h4 id="org7e0f417"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<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 class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgc7e9a67" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org053e1da" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -949,12 +949,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgabb7eb5" class="outline-4">
|
||||
<h4 id="orgabb7eb5"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-orge2d6edb" class="outline-4">
|
||||
<h4 id="orge2d6edb"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org8ec0fa8" class="outline-3">
|
||||
<h3 id="org8ec0fa8"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org42c51da" class="outline-3">
|
||||
<h3 id="org42c51da"><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-org2e27373" class="outline-4">
|
||||
<h4 id="org2e27373"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgad43068" class="outline-4">
|
||||
<h4 id="orgad43068"><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-org029af75" class="outline-4">
|
||||
<h4 id="org029af75"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org7c01c27" class="outline-4">
|
||||
<h4 id="org7c01c27"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org92b2f00" class="outline-4">
|
||||
<h4 id="org92b2f00"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<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 class="outline-text-4" id="text-2-3-3">
|
||||
<table id="orgf392296" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org01ba3b7" 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-orge4ced68" class="outline-4">
|
||||
<h4 id="orge4ced68"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org8291027" class="outline-4">
|
||||
<h4 id="org8291027"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge18ed5f" class="outline-3">
|
||||
<h3 id="orge18ed5f"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org62bab25" class="outline-3">
|
||||
<h3 id="org62bab25"><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-org31fb6be" class="outline-4">
|
||||
<h4 id="org31fb6be"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgfbc9375" class="outline-4">
|
||||
<h4 id="orgfbc9375"><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-org1a3ea17" class="outline-4">
|
||||
<h4 id="org1a3ea17"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org61eef67" class="outline-4">
|
||||
<h4 id="org61eef67"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc443936" class="outline-4">
|
||||
<h4 id="orgc443936"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<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 class="outline-text-4" id="text-2-4-3">
|
||||
<table id="org099b664" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgce07618" 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-orgf28e49e" class="outline-4">
|
||||
<h4 id="orgf28e49e"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org3cd1377" class="outline-4">
|
||||
<h4 id="org3cd1377"><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: 2022-06-14 Tue 20:31</p>
|
||||
<p class="date">Created: 2022-06-15 Wed 09:12</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>
|
||||
<!-- 2022-06-14 Tue 20:31 -->
|
||||
<!-- 2022-06-15 Wed 09:12 -->
|
||||
<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="#orge1d755f">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org5836548">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org877db72">3. Allocation/deallocation functions</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge1d755f" class="outline-2">
|
||||
<h2 id="orge1d755f"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<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 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-org5836548" class="outline-2">
|
||||
<h2 id="org5836548"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<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 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-org877db72" class="outline-2">
|
||||
<h2 id="org877db72"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-orgcd114a9" class="outline-2">
|
||||
<h2 id="orgcd114a9"><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: 2022-06-14 Tue 20:31</p>
|
||||
<p class="date">Created: 2022-06-15 Wed 09:12</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>
|
||||
<!-- 2022-06-14 Tue 20:31 -->
|
||||
<!-- 2022-06-15 Wed 09:12 -->
|
||||
<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="#org900657b">1. Context</a>
|
||||
<li><a href="#org1add7a4">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgd817be0">1.1. Data structure</a></li>
|
||||
<li><a href="#orge609b0e">1.2. Access functions</a>
|
||||
<li><a href="#org190af5d">1.1. Data structure</a></li>
|
||||
<li><a href="#orga5dfc66">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org36b9e66">1.2.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org9fcdf71">1.2.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5150688">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org19d5306">1.3. Initialization functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org92bba6d">2. Computation</a>
|
||||
<li><a href="#org0e12e7d">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orge40871f">2.1. Computation of MOs: values only</a>
|
||||
<li><a href="#org843ed96">2.1. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org248963d">2.1.1. Get</a></li>
|
||||
<li><a href="#orgf622e98">2.1.2. Provide</a></li>
|
||||
<li><a href="#org4aeddb7">2.1.3. Compute</a></li>
|
||||
<li><a href="#orgd0a26af">2.1.4. HPC version</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0406885">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org20c511c">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org6847d47">2.2.1. Get</a></li>
|
||||
<li><a href="#orga27719c">2.2.2. Provide</a></li>
|
||||
<li><a href="#org979c9ec">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgb9cdf3b">2.2.4. HPC version</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4049eb6">2.3. Test</a></li>
|
||||
<li><a href="#org1542746">2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org900657b" class="outline-2">
|
||||
<h2 id="org900657b"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org1add7a4" class="outline-2">
|
||||
<h2 id="org1add7a4"><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-orgd817be0" class="outline-3">
|
||||
<h3 id="orgd817be0"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org190af5d" class="outline-3">
|
||||
<h3 id="org190af5d"><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-orge609b0e" class="outline-3">
|
||||
<h3 id="orge609b0e"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orga5dfc66" class="outline-3">
|
||||
<h3 id="orga5dfc66"><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-org36b9e66" class="outline-4">
|
||||
<h4 id="org36b9e66"><span class="section-number-4">1.2.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org9fcdf71" class="outline-4">
|
||||
<h4 id="org9fcdf71"><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-org5150688" class="outline-3">
|
||||
<h3 id="org5150688"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org19d5306" class="outline-3">
|
||||
<h3 id="org19d5306"><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-org92bba6d" class="outline-2">
|
||||
<h2 id="org92bba6d"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org0e12e7d" class="outline-2">
|
||||
<h2 id="org0e12e7d"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orge40871f" class="outline-3">
|
||||
<h3 id="orge40871f"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<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 class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
<div id="outline-container-org248963d" class="outline-4">
|
||||
<h4 id="org248963d"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orga7fe37a" class="outline-4">
|
||||
<h4 id="orga7fe37a"><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-orgf622e98" class="outline-4">
|
||||
<h4 id="orgf622e98"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org609a097" class="outline-4">
|
||||
<h4 id="org609a097"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4aeddb7" class="outline-4">
|
||||
<h4 id="org4aeddb7"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-orge047a2e" class="outline-4">
|
||||
<h4 id="orge047a2e"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgf08b423" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org19813e5" 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-orgd0a26af" class="outline-4">
|
||||
<h4 id="orgd0a26af"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div id="outline-container-org8b0e7f0" class="outline-4">
|
||||
<h4 id="org8b0e7f0"><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-org0406885" class="outline-3">
|
||||
<h3 id="org0406885"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<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 class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-org6847d47" class="outline-4">
|
||||
<h4 id="org6847d47"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org0797a35" class="outline-4">
|
||||
<h4 id="org0797a35"><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-orga27719c" class="outline-4">
|
||||
<h4 id="orga27719c"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgeaff079" class="outline-4">
|
||||
<h4 id="orgeaff079"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org979c9ec" class="outline-4">
|
||||
<h4 id="org979c9ec"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org7e18c71" class="outline-4">
|
||||
<h4 id="org7e18c71"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org1323fb1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2d597b4" 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-orgb9cdf3b" class="outline-4">
|
||||
<h4 id="orgb9cdf3b"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org3c96ab5" class="outline-4">
|
||||
<h4 id="org3c96ab5"><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-org4049eb6" class="outline-3">
|
||||
<h3 id="org4049eb6"><span class="section-number-3">2.3</span> Test</h3>
|
||||
<div id="outline-container-org1542746" class="outline-3">
|
||||
<h3 id="org1542746"><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: 2022-06-14 Tue 20:31</p>
|
||||
<p class="date">Created: 2022-06-15 Wed 09:12</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>
|
||||
<!-- 2022-06-14 Tue 20:31 -->
|
||||
<!-- 2022-06-15 Wed 09:12 -->
|
||||
<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="#orgcc5087a">1. Context</a>
|
||||
<li><a href="#org3647aea">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgf5f7346">1.1. Data structure</a></li>
|
||||
<li><a href="#org09a9c90">1.2. Access functions</a></li>
|
||||
<li><a href="#org71b1ef8">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgac43e79">1.4. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1d8e3fb">2. Computation</a>
|
||||
<li><a href="#org0e77d09">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org845ab98">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org2a71ee4">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgda3120d">2.1.1. Get</a></li>
|
||||
<li><a href="#org3bb1b56">2.1.2. Compute</a></li>
|
||||
<li><a href="#org6f8789a">2.1.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org88f8712">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<li><a href="#org9cd353c">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgd715d4b">2.2.1. Get</a></li>
|
||||
<li><a href="#orgf33713a">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgba26d8d">2.2.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org147ab74">2.3. Nuclear repulsion energy</a>
|
||||
<li><a href="#org5ea73ff">2.3. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org9395615">2.3.1. Get</a></li>
|
||||
<li><a href="#org49641a4">2.3.2. Compute</a></li>
|
||||
<li><a href="#org4f7c541">2.3.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -370,8 +370,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcc5087a" class="outline-2">
|
||||
<h2 id="orgcc5087a"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org3647aea" class="outline-2">
|
||||
<h2 id="org3647aea"><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-orgf5f7346" class="outline-3">
|
||||
<h3 id="orgf5f7346"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org0e38600" class="outline-3">
|
||||
<h3 id="org0e38600"><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-org09a9c90" class="outline-3">
|
||||
<h3 id="org09a9c90"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgdb0e407" class="outline-3">
|
||||
<h3 id="orgdb0e407"><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-org71b1ef8" class="outline-3">
|
||||
<h3 id="org71b1ef8"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgac02527" class="outline-3">
|
||||
<h3 id="orgac02527"><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-orgac43e79" class="outline-3">
|
||||
<h3 id="orgac43e79"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org9190fa8" class="outline-3">
|
||||
<h3 id="org9190fa8"><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-org1d8e3fb" class="outline-2">
|
||||
<h2 id="org1d8e3fb"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org0e77d09" class="outline-2">
|
||||
<h2 id="org0e77d09"><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-org845ab98" class="outline-3">
|
||||
<h3 id="org845ab98"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org2a71ee4" class="outline-3">
|
||||
<h3 id="org2a71ee4"><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-orgda3120d" class="outline-4">
|
||||
<h4 id="orgda3120d"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org5183456" class="outline-4">
|
||||
<h4 id="org5183456"><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-org3bb1b56" class="outline-4">
|
||||
<h4 id="org3bb1b56"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org84bca4d" class="outline-4">
|
||||
<h4 id="org84bca4d"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgd32bdc3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7aadc6e" 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-org6f8789a" class="outline-4">
|
||||
<h4 id="org6f8789a"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org88581f7" class="outline-4">
|
||||
<h4 id="org88581f7"><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-org88f8712" class="outline-3">
|
||||
<h3 id="org88f8712"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<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 class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-orgd715d4b" class="outline-4">
|
||||
<h4 id="orgd715d4b"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org8485d95" class="outline-4">
|
||||
<h4 id="org8485d95"><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-orgf33713a" class="outline-4">
|
||||
<h4 id="orgf33713a"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org3761ff7" class="outline-4">
|
||||
<h4 id="org3761ff7"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgf9f0b29" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgadd7e79" 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-orgba26d8d" class="outline-4">
|
||||
<h4 id="orgba26d8d"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org85a3fa9" class="outline-4">
|
||||
<h4 id="org85a3fa9"><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-org147ab74" class="outline-3">
|
||||
<h3 id="org147ab74"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org5ea73ff" class="outline-3">
|
||||
<h3 id="org5ea73ff"><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-org9395615" class="outline-4">
|
||||
<h4 id="org9395615"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgc0e2bba" class="outline-4">
|
||||
<h4 id="orgc0e2bba"><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-org49641a4" class="outline-4">
|
||||
<h4 id="org49641a4"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org55ea2b0" class="outline-4">
|
||||
<h4 id="org55ea2b0"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orgcd16793" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4ec02cb" 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-org4f7c541" class="outline-4">
|
||||
<h4 id="org4f7c541"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org981c7d5" class="outline-4">
|
||||
<h4 id="org981c7d5"><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: 2022-06-14 Tue 20:31</p>
|
||||
<p class="date">Created: 2022-06-15 Wed 09:12</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>
|
||||
<!-- 2022-06-14 Tue 20:32 -->
|
||||
<!-- 2022-06-15 Wed 09:12 -->
|
||||
<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="#orgcda34b7">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org7e57715">2. Precision</a></li>
|
||||
<li><a href="#orgeb273b2">3. Range</a></li>
|
||||
<li><a href="#orgf62ba40">4. Helper functions</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcda34b7" class="outline-2">
|
||||
<h2 id="orgcda34b7"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<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 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="org38894f2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2f07ec7" 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-org7e57715" class="outline-2">
|
||||
<h2 id="org7e57715"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org069361b" class="outline-2">
|
||||
<h2 id="org069361b"><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-orgeb273b2" class="outline-2">
|
||||
<h2 id="orgeb273b2"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org1131140" class="outline-2">
|
||||
<h2 id="org1131140"><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-orgf62ba40" class="outline-2">
|
||||
<h2 id="orgf62ba40"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org4a2ffef" class="outline-2">
|
||||
<h2 id="org4a2ffef"><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: 2022-06-14 Tue 20:32</p>
|
||||
<p class="date">Created: 2022-06-15 Wed 09:12</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>
|
||||
<!-- 2022-06-14 Tue 20:31 -->
|
||||
<!-- 2022-06-15 Wed 09:12 -->
|
||||
<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="#org120b064">1. Context</a>
|
||||
<li><a href="#org00fed6b">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orge110cad">1.1. Data structure</a></li>
|
||||
<li><a href="#orge3fb5ba">1.2. Access functions</a>
|
||||
<li><a href="#orgf38ff47">1.1. Data structure</a></li>
|
||||
<li><a href="#orgac2a246">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org5716285">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org7331d88">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org64be4f1">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgd4ffa56">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org896ffa1">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org1584d11">1.4. Test</a></li>
|
||||
<li><a href="#org7355488">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgc25f460">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org120b064" class="outline-2">
|
||||
<h2 id="org120b064"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org00fed6b" class="outline-2">
|
||||
<h2 id="org00fed6b"><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-orge110cad" class="outline-3">
|
||||
<h3 id="orge110cad"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgf38ff47" class="outline-3">
|
||||
<h3 id="orgf38ff47"><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-orge3fb5ba" class="outline-3">
|
||||
<h3 id="orge3fb5ba"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgac2a246" class="outline-3">
|
||||
<h3 id="orgac2a246"><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-org5716285" class="outline-4">
|
||||
<h4 id="org5716285"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<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 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-org7331d88" class="outline-4">
|
||||
<h4 id="org7331d88"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-orgd4ffa56" class="outline-4">
|
||||
<h4 id="orgd4ffa56"><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-org896ffa1" class="outline-3">
|
||||
<h3 id="org896ffa1"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org7355488" class="outline-3">
|
||||
<h3 id="org7355488"><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-org1584d11" class="outline-3">
|
||||
<h3 id="org1584d11"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgc25f460" class="outline-3">
|
||||
<h3 id="orgc25f460"><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: 2022-06-14 Tue 20:31</p>
|
||||
<p class="date">Created: 2022-06-15 Wed 09:12</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>
|
||||
<!-- 2022-06-14 Tue 20:32 -->
|
||||
<!-- 2022-06-15 Wed 09:12 -->
|
||||
<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="#orgf718c2d">1. Headers</a></li>
|
||||
<li><a href="#org0a6388f">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org8a2ae1f">1. Headers</a></li>
|
||||
<li><a href="#org1f00f4a">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org5a72398">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#org31b1167">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgdb06765">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org6e8f4b0">2.1.2. C header</a></li>
|
||||
<li><a href="#orgab85008">2.1.3. C source</a></li>
|
||||
<li><a href="#org6cc09bc">2.1.4. Performance</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8c2a094">3. Woodbury 2x2</a>
|
||||
<li><a href="#org213bb93">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org3527f11">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#org6c579f7">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org72855a4">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org14c94d6">3.1.2. C header</a></li>
|
||||
<li><a href="#org999bdf3">3.1.3. C source</a></li>
|
||||
<li><a href="#orge403d08">3.1.4. Performance</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1872176">4. Woodbury 3x3</a>
|
||||
<li><a href="#org87ea643">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org1364afa">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#orgf6cccdd">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org4d92cf8">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org745adbb">4.1.2. C header</a></li>
|
||||
<li><a href="#org7a9452e">4.1.3. C source</a></li>
|
||||
<li><a href="#org49a0c15">4.1.4. Performance…</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6778fd4">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#org0b39226">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org5c2de59">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#org38e2f44">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org7155903">5.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb62b20f">5.1.2. C header</a></li>
|
||||
<li><a href="#org0c84200">5.1.3. C source</a></li>
|
||||
<li><a href="#orgbf656e7">5.1.4. Performance…</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8724bf5">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#orga9b4403">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org44c5451">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#org0094ff7">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#org6dc55a4">6.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc2342da">6.1.2. C header</a></li>
|
||||
<li><a href="#org84d911f">6.1.3. C source</a></li>
|
||||
<li><a href="#orge2e4330">6.1.4. Performance…</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0b84125">7. Helper Functions</a>
|
||||
<li><a href="#orga3a1d0b">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#org66d938c">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#org70be213">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgfd2ca3c">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org8da6075">7.1.2. C header</a></li>
|
||||
<li><a href="#orgbc072ba">7.1.3. C source</a></li>
|
||||
<li><a href="#org6707d9d">7.1.4. Performance</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdade1d7">8. End of files</a></li>
|
||||
<li><a href="#orga77ca75">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf718c2d" class="outline-2">
|
||||
<h2 id="orgf718c2d"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org8a2ae1f" class="outline-2">
|
||||
<h2 id="org8a2ae1f"><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-org0a6388f" class="outline-2">
|
||||
<h2 id="org0a6388f"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org1f00f4a" class="outline-2">
|
||||
<h2 id="org1f00f4a"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org5a72398" class="outline-3">
|
||||
<h3 id="org5a72398"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<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 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="orgf916558" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf750d32" 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-orgdb06765" class="outline-4">
|
||||
<h4 id="orgdb06765"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org37a60bd" class="outline-4">
|
||||
<h4 id="org37a60bd"><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-org6e8f4b0" class="outline-4">
|
||||
<h4 id="org6e8f4b0"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org6b5680f" class="outline-4">
|
||||
<h4 id="org6b5680f"><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-orgab85008" class="outline-4">
|
||||
<h4 id="orgab85008"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgbdba2ae" class="outline-4">
|
||||
<h4 id="orgbdba2ae"><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-org6cc09bc" class="outline-4">
|
||||
<h4 id="org6cc09bc"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org255ae13" class="outline-4">
|
||||
<h4 id="org255ae13"><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-org8c2a094" class="outline-2">
|
||||
<h2 id="org8c2a094"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org213bb93" class="outline-2">
|
||||
<h2 id="org213bb93"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org3527f11" class="outline-3">
|
||||
<h3 id="org3527f11"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<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 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="org5a5f8e6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbc05a9c" 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-org72855a4" class="outline-4">
|
||||
<h4 id="org72855a4"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org6646a3b" class="outline-4">
|
||||
<h4 id="org6646a3b"><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-org14c94d6" class="outline-4">
|
||||
<h4 id="org14c94d6"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgf1a869d" class="outline-4">
|
||||
<h4 id="orgf1a869d"><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-org999bdf3" class="outline-4">
|
||||
<h4 id="org999bdf3"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgad72ca6" class="outline-4">
|
||||
<h4 id="orgad72ca6"><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-orge403d08" class="outline-4">
|
||||
<h4 id="orge403d08"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org9f434cb" class="outline-4">
|
||||
<h4 id="org9f434cb"><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-org1872176" class="outline-2">
|
||||
<h2 id="org1872176"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org87ea643" class="outline-2">
|
||||
<h2 id="org87ea643"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org1364afa" class="outline-3">
|
||||
<h3 id="org1364afa"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<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 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="org9804764" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5a48dfb" 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-org4d92cf8" class="outline-4">
|
||||
<h4 id="org4d92cf8"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org21f8907" class="outline-4">
|
||||
<h4 id="org21f8907"><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-org745adbb" class="outline-4">
|
||||
<h4 id="org745adbb"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org32e2473" class="outline-4">
|
||||
<h4 id="org32e2473"><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-org7a9452e" class="outline-4">
|
||||
<h4 id="org7a9452e"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgf615199" class="outline-4">
|
||||
<h4 id="orgf615199"><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-org49a0c15" class="outline-4">
|
||||
<h4 id="org49a0c15"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgad637e0" class="outline-4">
|
||||
<h4 id="orgad637e0"><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-org6778fd4" class="outline-2">
|
||||
<h2 id="org6778fd4"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<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 class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org5c2de59" class="outline-3">
|
||||
<h3 id="org5c2de59"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<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 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="org7b32619" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb3b04ed" 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-org7155903" class="outline-4">
|
||||
<h4 id="org7155903"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgf172371" class="outline-4">
|
||||
<h4 id="orgf172371"><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-orgb62b20f" class="outline-4">
|
||||
<h4 id="orgb62b20f"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-orge1d3c6b" class="outline-4">
|
||||
<h4 id="orge1d3c6b"><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-org0c84200" class="outline-4">
|
||||
<h4 id="org0c84200"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgfd4cd2e" class="outline-4">
|
||||
<h4 id="orgfd4cd2e"><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-orgbf656e7" class="outline-4">
|
||||
<h4 id="orgbf656e7"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orge476efe" class="outline-4">
|
||||
<h4 id="orge476efe"><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-org8724bf5" class="outline-2">
|
||||
<h2 id="org8724bf5"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<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 class="outline-text-2" id="text-6">
|
||||
</div>
|
||||
<div id="outline-container-org44c5451" class="outline-3">
|
||||
<h3 id="org44c5451"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<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 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="org0d7e2bd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org139a9f5" 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-org6dc55a4" class="outline-4">
|
||||
<h4 id="org6dc55a4"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgaa6813e" class="outline-4">
|
||||
<h4 id="orgaa6813e"><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-orgc2342da" class="outline-4">
|
||||
<h4 id="orgc2342da"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgc51d51f" class="outline-4">
|
||||
<h4 id="orgc51d51f"><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-org84d911f" class="outline-4">
|
||||
<h4 id="org84d911f"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-org5f5b8af" class="outline-4">
|
||||
<h4 id="org5f5b8af"><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-orge2e4330" class="outline-4">
|
||||
<h4 id="orge2e4330"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org5fdf2ef" class="outline-4">
|
||||
<h4 id="org5fdf2ef"><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-org0b84125" class="outline-2">
|
||||
<h2 id="org0b84125"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-orga3a1d0b" class="outline-2">
|
||||
<h2 id="orga3a1d0b"><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-org66d938c" class="outline-3">
|
||||
<h3 id="org66d938c"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<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 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="orgdcfee61" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7f43e94" 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-orgfd2ca3c" class="outline-4">
|
||||
<h4 id="orgfd2ca3c"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org5efc7db" class="outline-4">
|
||||
<h4 id="org5efc7db"><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-org8da6075" class="outline-4">
|
||||
<h4 id="org8da6075"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-org81e07c1" class="outline-4">
|
||||
<h4 id="org81e07c1"><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-orgbc072ba" class="outline-4">
|
||||
<h4 id="orgbc072ba"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-org1c2af4a" class="outline-4">
|
||||
<h4 id="org1c2af4a"><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-org6707d9d" class="outline-4">
|
||||
<h4 id="org6707d9d"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org0d0f564" class="outline-4">
|
||||
<h4 id="org0d0f564"><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-orgdade1d7" class="outline-2">
|
||||
<h2 id="orgdade1d7"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-orga77ca75" class="outline-2">
|
||||
<h2 id="orga77ca75"><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: 2022-06-14 Tue 20:32</p>
|
||||
<p class="date">Created: 2022-06-15 Wed 09:12</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>
|
||||
<!-- 2022-06-14 Tue 20:32 -->
|
||||
<!-- 2022-06-15 Wed 09:12 -->
|
||||
<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="#org4856a54">1. CHBrClF</a>
|
||||
<li><a href="#org50b234f">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#orgc5d1065">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgf109567">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgb80f8aa">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org733bfe3">1.4. Electron coordinates</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org674d0a2">2. N2</a>
|
||||
<li><a href="#orgb68d23d">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org8366567">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org11f93df">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org22f60ab">2.3. Jastrow related data</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4856a54" class="outline-2">
|
||||
<h2 id="org4856a54"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org50b234f" class="outline-2">
|
||||
<h2 id="org50b234f"><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-orgc5d1065" class="outline-3">
|
||||
<h3 id="orgc5d1065"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org77cbcd0" class="outline-3">
|
||||
<h3 id="org77cbcd0"><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-orgf109567" class="outline-3">
|
||||
<h3 id="orgf109567"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-orgede7d64" class="outline-3">
|
||||
<h3 id="orgede7d64"><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-orgb80f8aa" class="outline-3">
|
||||
<h3 id="orgb80f8aa"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgad29401" class="outline-3">
|
||||
<h3 id="orgad29401"><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-org733bfe3" class="outline-3">
|
||||
<h3 id="org733bfe3"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org46a7518" class="outline-3">
|
||||
<h3 id="org46a7518"><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-org674d0a2" class="outline-2">
|
||||
<h2 id="org674d0a2"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-orgb68d23d" class="outline-2">
|
||||
<h2 id="orgb68d23d"><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-org8366567" class="outline-3">
|
||||
<h3 id="org8366567"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org369c0a4" class="outline-3">
|
||||
<h3 id="org369c0a4"><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-org11f93df" class="outline-3">
|
||||
<h3 id="org11f93df"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgda83bda" class="outline-3">
|
||||
<h3 id="orgda83bda"><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-org22f60ab" class="outline-3">
|
||||
<h3 id="org22f60ab"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-orgd054bb7" class="outline-3">
|
||||
<h3 id="orgd054bb7"><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: 2022-06-14 Tue 20:32</p>
|
||||
<p class="date">Created: 2022-06-15 Wed 09:12</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>
|
||||
<!-- 2022-06-14 Tue 20:31 -->
|
||||
<!-- 2022-06-15 Wed 09:12 -->
|
||||
<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="#org82ddafb">1. Local functions</a>
|
||||
<li><a href="#org3ff0a37">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#orga02d8be">1.1. Open file</a></li>
|
||||
<li><a href="#org33ccf9f">1.2. Electron</a></li>
|
||||
<li><a href="#orge9f8e58">1.3. Nucleus</a>
|
||||
<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>
|
||||
<ul>
|
||||
<li><a href="#orgf1206d6">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgf2d1cbc">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org8e76bf5">1.3.3. Nuclear coordinates</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd8dace2">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org97de8ff">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org1715998">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgb7e7f38">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orge085aaa">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgede8e0a">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org2be7ce4">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org8eddffd">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org5e7235b">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgf2edaf6">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org567a428">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org43009b7">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org05daf47">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org2ff97b4">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org5bcb02e">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org5d779ed">1.4.14. AO Normalization</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2890745">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orgdd53824">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org97dcd3a">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org1fdacd7">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org83a890d">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orga8b8d94">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9dd1459">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#orge0b8a76">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5e49615">2. Read everything</a></li>
|
||||
<li><a href="#orge2ceaa4">3. Test</a>
|
||||
<li><a href="#org677664f">2. Read everything</a></li>
|
||||
<li><a href="#orgf96e006">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org36f83ab">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org2bd7639">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgb60dad0">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgf196fc9">3.0.4. MO Basis</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -366,8 +366,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org82ddafb" class="outline-2">
|
||||
<h2 id="org82ddafb"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org3ff0a37" class="outline-2">
|
||||
<h2 id="org3ff0a37"><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-orga02d8be" class="outline-3">
|
||||
<h3 id="orga02d8be"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-orge963138" class="outline-3">
|
||||
<h3 id="orge963138"><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-org33ccf9f" class="outline-3">
|
||||
<h3 id="org33ccf9f"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-orgd0c44be" class="outline-3">
|
||||
<h3 id="orgd0c44be"><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-orge9f8e58" class="outline-3">
|
||||
<h3 id="orge9f8e58"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org995f043" class="outline-3">
|
||||
<h3 id="org995f043"><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-orgf1206d6" class="outline-4">
|
||||
<h4 id="orgf1206d6"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<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 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-orgf2d1cbc" class="outline-4">
|
||||
<h4 id="orgf2d1cbc"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org0852f19" class="outline-4">
|
||||
<h4 id="org0852f19"><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-org8e76bf5" class="outline-4">
|
||||
<h4 id="org8e76bf5"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org6698221" class="outline-4">
|
||||
<h4 id="org6698221"><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-orgd8dace2" class="outline-3">
|
||||
<h3 id="orgd8dace2"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<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 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-org1715998" class="outline-4">
|
||||
<h4 id="org1715998"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<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 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-orgb7e7f38" class="outline-4">
|
||||
<h4 id="orgb7e7f38"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<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 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-orge085aaa" class="outline-4">
|
||||
<h4 id="orge085aaa"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<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 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-orgede8e0a" class="outline-4">
|
||||
<h4 id="orgede8e0a"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<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 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-org2be7ce4" class="outline-4">
|
||||
<h4 id="org2be7ce4"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<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 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-org8eddffd" class="outline-4">
|
||||
<h4 id="org8eddffd"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<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 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-org5e7235b" class="outline-4">
|
||||
<h4 id="org5e7235b"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-orgd35e057" class="outline-4">
|
||||
<h4 id="orgd35e057"><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-orgf2edaf6" class="outline-4">
|
||||
<h4 id="orgf2edaf6"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<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 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-org567a428" class="outline-4">
|
||||
<h4 id="org567a428"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<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 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-org43009b7" class="outline-4">
|
||||
<h4 id="org43009b7"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<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 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-org05daf47" class="outline-4">
|
||||
<h4 id="org05daf47"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orgad06d86" class="outline-4">
|
||||
<h4 id="orgad06d86"><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-org2ff97b4" class="outline-4">
|
||||
<h4 id="org2ff97b4"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-orgcabb1a2" class="outline-4">
|
||||
<h4 id="orgcabb1a2"><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-org5bcb02e" class="outline-4">
|
||||
<h4 id="org5bcb02e"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<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 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-org5d779ed" class="outline-4">
|
||||
<h4 id="org5d779ed"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org05f20dd" class="outline-4">
|
||||
<h4 id="org05f20dd"><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-org2890745" class="outline-3">
|
||||
<h3 id="org2890745"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgdd53824" class="outline-3">
|
||||
<h3 id="orgdd53824"><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-org97dcd3a" class="outline-4">
|
||||
<h4 id="org97dcd3a"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<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 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-org1fdacd7" class="outline-4">
|
||||
<h4 id="org1fdacd7"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-orga8b8d94" class="outline-4">
|
||||
<h4 id="orga8b8d94"><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-org9dd1459" class="outline-3">
|
||||
<h3 id="org9dd1459"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<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>
|
||||
</div>
|
||||
<div id="outline-container-org5e49615" class="outline-2">
|
||||
<h2 id="org5e49615"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org677664f" class="outline-2">
|
||||
<h2 id="org677664f"><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-orge2ceaa4" class="outline-2">
|
||||
<h2 id="orge2ceaa4"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-orgf96e006" class="outline-2">
|
||||
<h2 id="orgf96e006"><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-org36f83ab" class="outline-4">
|
||||
<h4 id="org36f83ab"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-orga8a0c53" class="outline-4">
|
||||
<h4 id="orga8a0c53"><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-org2bd7639" class="outline-4">
|
||||
<h4 id="org2bd7639"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org80309d2" class="outline-4">
|
||||
<h4 id="org80309d2"><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-orgb60dad0" class="outline-4">
|
||||
<h4 id="orgb60dad0"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org0df6563" class="outline-4">
|
||||
<h4 id="org0df6563"><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-orgf196fc9" class="outline-4">
|
||||
<h4 id="orgf196fc9"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org9827f99" class="outline-4">
|
||||
<h4 id="org9827f99"><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: 2022-06-14 Tue 20:31</p>
|
||||
<p class="date">Created: 2022-06-15 Wed 09:12</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>
|
||||
<!-- 2022-06-14 Tue 20:31 -->
|
||||
<!-- 2022-06-15 Wed 09:12 -->
|
||||
<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="#orgd4ffa61">1. Verificarlo probes</a>
|
||||
<li><a href="#orgd18f045">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orga0ceacc">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org51b67d0">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org017271b">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org01db708">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org531e5a0">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org56e5255">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org1ade4b9">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd4ffa61" class="outline-2">
|
||||
<h2 id="orgd4ffa61"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-orgd18f045" class="outline-2">
|
||||
<h2 id="orgd18f045"><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-orga0ceacc" class="outline-3">
|
||||
<h3 id="orga0ceacc"><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-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 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-org51b67d0" class="outline-3">
|
||||
<h3 id="org51b67d0"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<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 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-org017271b" class="outline-3">
|
||||
<h3 id="org017271b"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<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 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-org01db708" class="outline-3">
|
||||
<h3 id="org01db708"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<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 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-org531e5a0" class="outline-3">
|
||||
<h3 id="org531e5a0"><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-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 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-org56e5255" class="outline-2">
|
||||
<h2 id="org56e5255"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org1ade4b9" class="outline-2">
|
||||
<h2 id="org1ade4b9"><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: 2022-06-14 Tue 20:31</p>
|
||||
<p class="date">Created: 2022-06-15 Wed 09:12</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
Reference in New Issue
Block a user