mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-11-03 12:43:57 +01:00
Deploying to gh-pages from @ TREX-CoE/qmckl@22e281560e 🚀
This commit is contained in:
scemama
parent
a7b1f09a82
commit
9c5d1a3ee3
@ -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>
|
||||
<!-- 2022-02-17 Thu 11:37 -->
|
||||
<!-- 2022-02-17 Thu 14:40 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>QMCkl source code documentation</title>
|
||||
@ -361,7 +361,7 @@ and bug reports should be submitted at
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-17 Thu 11:37</p>
|
||||
<p class="date">Created: 2022-02-17 Thu 14:40</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
118
qmckl.html
118
qmckl.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>
|
||||
<!-- 2022-02-17 Thu 11:37 -->
|
||||
<!-- 2022-02-17 Thu 14:39 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Introduction</title>
|
||||
@ -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="#orgae02eb4">1. Installing QMCkl</a>
|
||||
<li><a href="#org698bb71">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org9ff54c3">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org244935b">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org634f8e4">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org2a6b4ed">1.2. Installing from the source repository (for developers)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org69d7ae1">2. Using QMCkl</a></li>
|
||||
<li><a href="#org5c80b9b">3. Developing in QMCkl</a>
|
||||
<li><a href="#org793912f">2. Using QMCkl</a></li>
|
||||
<li><a href="#org1ab2b78">3. Developing in QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org85a4872">3.1. Literate programming</a></li>
|
||||
<li><a href="#org8706f25">3.2. Source code editing</a></li>
|
||||
<li><a href="#orgb9c20b3">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org2f3e912">3.4. Coding rules</a></li>
|
||||
<li><a href="#org170fb4c">3.5. Design of the library</a></li>
|
||||
<li><a href="#org0ff0c0f">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org4342006">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org1678f72">3.8. Global state</a></li>
|
||||
<li><a href="#orgf8930a2">3.9. Headers</a></li>
|
||||
<li><a href="#org004744b">3.10. Low-level functions</a></li>
|
||||
<li><a href="#orgd007833">3.11. High-level functions</a></li>
|
||||
<li><a href="#orgefe7d8a">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org1622e1f">3.13. Algorithms</a></li>
|
||||
<li><a href="#org42477b0">3.1. Literate programming</a></li>
|
||||
<li><a href="#org4a4d482">3.2. Source code editing</a></li>
|
||||
<li><a href="#orgb170909">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org18e895a">3.4. Coding rules</a></li>
|
||||
<li><a href="#org3db0e76">3.5. Design of the library</a></li>
|
||||
<li><a href="#org803e897">3.6. Naming conventions</a></li>
|
||||
<li><a href="#orgc41af80">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org83b0a2d">3.8. Global state</a></li>
|
||||
<li><a href="#org41ba02b">3.9. Headers</a></li>
|
||||
<li><a href="#org5545447">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org1ac9a46">3.11. High-level functions</a></li>
|
||||
<li><a href="#orgf505019">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org8e9f987">3.13. Algorithms</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgae02eb4" class="outline-2">
|
||||
<h2 id="orgae02eb4"><span class="section-number-2">1</span> Installing QMCkl</h2>
|
||||
<div id="outline-container-org698bb71" class="outline-2">
|
||||
<h2 id="org698bb71"><span class="section-number-2">1</span> Installing QMCkl</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The latest version fo QMCkl can be downloaded
|
||||
@ -371,8 +371,8 @@ The latest version fo QMCkl can be downloaded
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ff54c3" class="outline-3">
|
||||
<h3 id="org9ff54c3"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
|
||||
<div id="outline-container-org634f8e4" class="outline-3">
|
||||
<h3 id="org634f8e4"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
QMCkl is built with GNU Autotools, so the usual
|
||||
@ -387,8 +387,8 @@ options are defined using <code>CFLAGS</code> and <code>FCFLAGS</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org244935b" class="outline-3">
|
||||
<h3 id="org244935b"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
|
||||
<div id="outline-container-org2a6b4ed" class="outline-3">
|
||||
<h3 id="org2a6b4ed"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To compile from the source repository, additional dependencies are
|
||||
@ -409,8 +409,8 @@ to be executed first.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org69d7ae1" class="outline-2">
|
||||
<h2 id="org69d7ae1"><span class="section-number-2">2</span> Using QMCkl</h2>
|
||||
<div id="outline-container-org793912f" class="outline-2">
|
||||
<h2 id="org793912f"><span class="section-number-2">2</span> Using QMCkl</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The <code>qmckl.h</code> header file installed in the <code>${prefix}/include</code> directory
|
||||
@ -439,12 +439,12 @@ Both files are located in the <code>include/</code> directory.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5c80b9b" class="outline-2">
|
||||
<h2 id="org5c80b9b"><span class="section-number-2">3</span> Developing in QMCkl</h2>
|
||||
<div id="outline-container-org1ab2b78" class="outline-2">
|
||||
<h2 id="org1ab2b78"><span class="section-number-2">3</span> Developing in QMCkl</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org85a4872" class="outline-3">
|
||||
<h3 id="org85a4872"><span class="section-number-3">3.1</span> Literate programming</h3>
|
||||
<div id="outline-container-org42477b0" class="outline-3">
|
||||
<h3 id="org42477b0"><span class="section-number-3">3.1</span> Literate programming</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
In a traditional source code, most of the lines of source files of a program
|
||||
@ -494,8 +494,8 @@ tarball contains the generated source code.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8706f25" class="outline-3">
|
||||
<h3 id="org8706f25"><span class="section-number-3">3.2</span> Source code editing</h3>
|
||||
<div id="outline-container-org4a4d482" class="outline-3">
|
||||
<h3 id="org4a4d482"><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>
|
||||
|
||||
<div id="outline-container-orgb9c20b3" class="outline-3">
|
||||
<h3 id="orgb9c20b3"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
|
||||
<div id="outline-container-orgb170909" class="outline-3">
|
||||
<h3 id="orgb170909"><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-org2f3e912" class="outline-3">
|
||||
<h3 id="org2f3e912"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org18e895a" class="outline-3">
|
||||
<h3 id="org18e895a"><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-org170fb4c" class="outline-3">
|
||||
<h3 id="org170fb4c"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org3db0e76" class="outline-3">
|
||||
<h3 id="org3db0e76"><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-org0ff0c0f" class="outline-3">
|
||||
<h3 id="org0ff0c0f"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org803e897" class="outline-3">
|
||||
<h3 id="org803e897"><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-org4342006" class="outline-3">
|
||||
<h3 id="org4342006"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-orgc41af80" class="outline-3">
|
||||
<h3 id="orgc41af80"><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-org1678f72" class="outline-3">
|
||||
<h3 id="org1678f72"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org83b0a2d" class="outline-3">
|
||||
<h3 id="org83b0a2d"><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="org5ec5d8e">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org9026ac2">=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-orgf8930a2" class="outline-3">
|
||||
<h3 id="orgf8930a2"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org41ba02b" class="outline-3">
|
||||
<h3 id="org41ba02b"><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-org004744b" class="outline-3">
|
||||
<h3 id="org004744b"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org5545447" class="outline-3">
|
||||
<h3 id="org5545447"><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="#org5ec5d8e"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org9026ac2"><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-orgd007833" class="outline-3">
|
||||
<h3 id="orgd007833"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org1ac9a46" class="outline-3">
|
||||
<h3 id="org1ac9a46"><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-orgefe7d8a" class="outline-3">
|
||||
<h3 id="orgefe7d8a"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-orgf505019" class="outline-3">
|
||||
<h3 id="orgf505019"><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="#org5ec5d8e"><code>context</code></a> variable.
|
||||
specified in the <a href="#org9026ac2"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -896,8 +896,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1622e1f" class="outline-3">
|
||||
<h3 id="org1622e1f"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org8e9f987" class="outline-3">
|
||||
<h3 id="org8e9f987"><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: 2022-02-17 Thu 11:37</p>
|
||||
<p class="date">Created: 2022-02-17 Thu 14:39</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
170
qmckl_ao.html
170
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>
|
||||
<!-- 2022-02-17 Thu 11:37 -->
|
||||
<!-- 2022-02-17 Thu 14:40 -->
|
||||
<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>
|
||||
@ -333,59 +333,59 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org5e93d5e">1. Introduction</a></li>
|
||||
<li><a href="#org56a60ed">2. Context</a>
|
||||
<li><a href="#org09f4db5">1. Introduction</a></li>
|
||||
<li><a href="#org506dc72">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org1cd513e">2.1. Constant data</a>
|
||||
<li><a href="#orge1ea39d">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org2c74d03">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org293ae32">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org31648f5">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org6750faa">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#orge668ccf">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orge72da7e">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaef3651">2.1.2. Access functions</a>
|
||||
<li><a href="#org0d2a33a">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgf54628e">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org07903e0">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orgfa677f8">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgc375b18">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc472d8d">2.2. Computed data</a>
|
||||
<li><a href="#org63a635e">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org06b2a98">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org75c446f">2.2.2. Access functions</a></li>
|
||||
<li><a href="#orgdb07aba">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org7023e10">2.2.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org592655c">3. Radial part</a>
|
||||
<li><a href="#orgc5f00f6">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org03fcd6a">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgd0ecfe0">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org3ff5c57">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org1c8ee76">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org4290d69">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org009c900">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga0056a5">4. Polynomial part</a>
|
||||
<li><a href="#orgaf0af58">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org5b466c3">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgc679b10">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org20e4c3c">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orge87b760">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org62b027a">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org6b451cd">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org41b72b2">5.1. Unoptimized version</a></li>
|
||||
<li><a href="#org2b85fc0">5.2. HPC version</a></li>
|
||||
<li><a href="#org5e3f743">5.3. Interfaces</a></li>
|
||||
<li><a href="#org8848ba7">5.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgb23bd0c">5.2. HPC version</a></li>
|
||||
<li><a href="#org96d31d3">5.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5e93d5e" class="outline-2">
|
||||
<h2 id="org5e93d5e"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org09f4db5" class="outline-2">
|
||||
<h2 id="org09f4db5"><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
|
||||
@ -438,19 +438,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org56a60ed" class="outline-2">
|
||||
<h2 id="org56a60ed"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org506dc72" class="outline-2">
|
||||
<h2 id="org506dc72"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org1cd513e" class="outline-3">
|
||||
<h3 id="org1cd513e"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-orge1ea39d" class="outline-3">
|
||||
<h3 id="orge1ea39d"><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="orge1414bc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbb4e5ed" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -624,7 +624,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org3e9ad2f"><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="org3445d5d"><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>,
|
||||
@ -661,7 +661,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org0d38a50"><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="org11fff0d"><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>);
|
||||
|
||||
@ -699,17 +699,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c74d03" class="outline-4">
|
||||
<h4 id="org2c74d03"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org293ae32" class="outline-4">
|
||||
<h4 id="org293ae32"><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="#org56a60ed">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org506dc72">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org31648f5" class="outline-5">
|
||||
<h5 id="org31648f5"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-orge668ccf" class="outline-5">
|
||||
<h5 id="orge668ccf"><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
|
||||
@ -833,8 +833,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6750faa" class="outline-5">
|
||||
<h5 id="org6750faa"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orge72da7e" class="outline-5">
|
||||
<h5 id="orge72da7e"><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>
|
||||
@ -1017,17 +1017,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaef3651" class="outline-4">
|
||||
<h4 id="orgaef3651"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org0d2a33a" class="outline-4">
|
||||
<h4 id="org0d2a33a"><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="#org56a60ed">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org506dc72">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf54628e" class="outline-5">
|
||||
<h5 id="orgf54628e"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orgfa677f8" class="outline-5">
|
||||
<h5 id="orgfa677f8"><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>
|
||||
@ -1149,8 +1149,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org07903e0" class="outline-5">
|
||||
<h5 id="org07903e0"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgc375b18" class="outline-5">
|
||||
<h5 id="orgc375b18"><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>
|
||||
@ -1334,8 +1334,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc472d8d" class="outline-3">
|
||||
<h3 id="orgc472d8d"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org63a635e" class="outline-3">
|
||||
<h3 id="org63a635e"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following data is computed as described in the next sections:
|
||||
@ -1399,8 +1399,8 @@ The following data is computed as described in the next sections:
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org06b2a98" class="outline-4">
|
||||
<h4 id="org06b2a98"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-orgdb07aba" class="outline-4">
|
||||
<h4 id="orgdb07aba"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<p>
|
||||
When the basis set is completely entered, extra data structures may be
|
||||
@ -1414,8 +1414,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org75c446f" class="outline-4">
|
||||
<h4 id="org75c446f"><span class="section-number-4">2.2.2</span> Access functions</h4>
|
||||
<div id="outline-container-org7023e10" class="outline-4">
|
||||
<h4 id="org7023e10"><span class="section-number-4">2.2.2</span> Access functions</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1428,7 +1428,7 @@ the context.
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of primitive
|
||||
basis functions evaluated at the current coordinates.
|
||||
See section <a href="#orgd0ecfe0">3.2</a>.
|
||||
See section <a href="#org4290d69">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1441,7 +1441,7 @@ See section <a href="#orgd0ecfe0">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org3ff5c57">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org009c900">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1455,19 +1455,19 @@ evaluated at the current coordinates. See section <a href="#org3ff5c57">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="#org62b027a">5</a>.
|
||||
See section <a href="#org6b451cd">5</a>.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org592655c" class="outline-2">
|
||||
<h2 id="org592655c"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-orgc5f00f6" class="outline-2">
|
||||
<h2 id="orgc5f00f6"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org03fcd6a" class="outline-3">
|
||||
<h3 id="org03fcd6a"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org1c8ee76" class="outline-3">
|
||||
<h3 id="org1c8ee76"><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
|
||||
@ -1638,10 +1638,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd0ecfe0" class="outline-3">
|
||||
<h3 id="orgd0ecfe0"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org4290d69" class="outline-3">
|
||||
<h3 id="org4290d69"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="orgf7d420b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3dc3697" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1800,10 +1800,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3ff5c57" class="outline-3">
|
||||
<h3 id="org3ff5c57"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org009c900" class="outline-3">
|
||||
<h3 id="org009c900"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org401ea75" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc7666ab" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2055,8 +2055,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga0056a5" class="outline-2">
|
||||
<h2 id="orga0056a5"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-orgaf0af58" class="outline-2">
|
||||
<h2 id="orgaf0af58"><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
|
||||
@ -2076,8 +2076,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5b466c3" class="outline-3">
|
||||
<h3 id="org5b466c3"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org20e4c3c" class="outline-3">
|
||||
<h3 id="org20e4c3c"><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>
|
||||
@ -2089,7 +2089,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="org378c842" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4ebeed7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2227,8 +2227,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc679b10" class="outline-3">
|
||||
<h3 id="orgc679b10"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-orge87b760" class="outline-3">
|
||||
<h3 id="orge87b760"><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 \(\mathbf{R}_i\)
|
||||
@ -2273,7 +2273,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="orgba80956" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1c24985" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3042,15 +3042,15 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org62b027a" class="outline-2">
|
||||
<h2 id="org62b027a"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org6b451cd" class="outline-2">
|
||||
<h2 id="org6b451cd"><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-org41b72b2" class="outline-3">
|
||||
<h3 id="org41b72b2"><span class="section-number-3">5.1</span> Unoptimized version</h3>
|
||||
<div id="outline-container-org8848ba7" class="outline-3">
|
||||
<h3 id="org8848ba7"><span class="section-number-3">5.1</span> Unoptimized version</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<table id="org203d1f4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbc32185" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3315,10 +3315,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2b85fc0" class="outline-3">
|
||||
<h3 id="org2b85fc0"><span class="section-number-3">5.2</span> HPC version</h3>
|
||||
<div id="outline-container-orgb23bd0c" class="outline-3">
|
||||
<h3 id="orgb23bd0c"><span class="section-number-3">5.2</span> HPC version</h3>
|
||||
<div class="outline-text-3" id="text-5-2">
|
||||
<table id="orgffcf0a3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcc36613" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3476,8 +3476,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5e3f743" class="outline-3">
|
||||
<h3 id="org5e3f743"><span class="section-number-3">5.3</span> Interfaces</h3>
|
||||
<div id="outline-container-org96d31d3" class="outline-3">
|
||||
<h3 id="org96d31d3"><span class="section-number-3">5.3</span> Interfaces</h3>
|
||||
<div class="outline-text-3" id="text-5-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span> (
|
||||
@ -3527,7 +3527,7 @@ 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: 2022-02-17 Thu 11:37</p>
|
||||
<p class="date">Created: 2022-02-17 Thu 14:40</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
130
qmckl_blas.html
130
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>
|
||||
<!-- 2022-02-17 Thu 11:37 -->
|
||||
<!-- 2022-02-17 Thu 14:40 -->
|
||||
<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>
|
||||
@ -333,34 +333,34 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgcb097be">1. Data types</a>
|
||||
<li><a href="#org4d7e387">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org6ba5686">1.1. Vector</a></li>
|
||||
<li><a href="#org675b5b6">1.2. Matrix</a></li>
|
||||
<li><a href="#org3de4131">1.3. Tensor</a></li>
|
||||
<li><a href="#org10ef2ce">1.4. Reshaping</a>
|
||||
<li><a href="#org2c3b7c6">1.1. Vector</a></li>
|
||||
<li><a href="#org0ec6851">1.2. Matrix</a></li>
|
||||
<li><a href="#orgbd5ad17">1.3. Tensor</a></li>
|
||||
<li><a href="#org79d4d05">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#orge2b7920">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org8f60c7e">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org99c43af">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org98aca67">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org260e414">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org9d4cf35">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#orgf532499">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgf0cd58b">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orge6bf6e1">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org12d6bc1">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgb77d60c">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgd5003d7">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5f7ae97">1.5. Access macros</a></li>
|
||||
<li><a href="#org60cb485">1.6. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orgb339937">1.7. Tests</a></li>
|
||||
<li><a href="#orgfc3abc4">1.5. Access macros</a></li>
|
||||
<li><a href="#org43fa8ff">1.6. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org5dd56dd">1.7. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb7f16dc">2. Matrix operations</a>
|
||||
<li><a href="#org6b2b629">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org5585175">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org4d96ca2">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org150f0d9">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org05173e4">2.4. <code>qmckl_transpose</code></a>
|
||||
<li><a href="#org5d7ba5f">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org4adefcb">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org8e73b67">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org964581a">2.4. <code>qmckl_transpose</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgfa5a3ae">2.4.1. Test</a></li>
|
||||
<li><a href="#org9da0d66">2.4.1. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -369,12 +369,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcb097be" class="outline-2">
|
||||
<h2 id="orgcb097be"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org4d7e387" class="outline-2">
|
||||
<h2 id="org4d7e387"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org6ba5686" class="outline-3">
|
||||
<h3 id="org6ba5686"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org2c3b7c6" class="outline-3">
|
||||
<h3 id="org2c3b7c6"><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">
|
||||
|
||||
@ -483,8 +483,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org675b5b6" class="outline-3">
|
||||
<h3 id="org675b5b6"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org0ec6851" class="outline-3">
|
||||
<h3 id="org0ec6851"><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">
|
||||
|
||||
@ -604,8 +604,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3de4131" class="outline-3">
|
||||
<h3 id="org3de4131"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-orgbd5ad17" class="outline-3">
|
||||
<h3 id="orgbd5ad17"><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">
|
||||
|
||||
@ -741,16 +741,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org10ef2ce" class="outline-3">
|
||||
<h3 id="org10ef2ce"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org79d4d05" class="outline-3">
|
||||
<h3 id="org79d4d05"><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-orge2b7920" class="outline-4">
|
||||
<h4 id="orge2b7920"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-orgf532499" class="outline-4">
|
||||
<h4 id="orgf532499"><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>
|
||||
@ -786,8 +786,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f60c7e" class="outline-4">
|
||||
<h4 id="org8f60c7e"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-orgf0cd58b" class="outline-4">
|
||||
<h4 id="orgf0cd58b"><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>
|
||||
@ -825,8 +825,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org99c43af" class="outline-4">
|
||||
<h4 id="org99c43af"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-orge6bf6e1" class="outline-4">
|
||||
<h4 id="orge6bf6e1"><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>
|
||||
@ -854,8 +854,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org98aca67" class="outline-4">
|
||||
<h4 id="org98aca67"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org12d6bc1" class="outline-4">
|
||||
<h4 id="org12d6bc1"><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>
|
||||
@ -893,8 +893,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org260e414" class="outline-4">
|
||||
<h4 id="org260e414"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-orgb77d60c" class="outline-4">
|
||||
<h4 id="orgb77d60c"><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>
|
||||
@ -927,8 +927,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9d4cf35" class="outline-4">
|
||||
<h4 id="org9d4cf35"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-orgd5003d7" class="outline-4">
|
||||
<h4 id="orgd5003d7"><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>
|
||||
@ -969,8 +969,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5f7ae97" class="outline-3">
|
||||
<h3 id="org5f7ae97"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-orgfc3abc4" class="outline-3">
|
||||
<h3 id="orgfc3abc4"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #0000ff;">qmckl_vec</span>(<span style="color: #a0522d;">v</span>, <span style="color: #a0522d;">i</span>) v.data[i]
|
||||
@ -984,8 +984,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org60cb485" class="outline-3">
|
||||
<h3 id="org60cb485"><span class="section-number-3">1.6</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org43fa8ff" class="outline-3">
|
||||
<h3 id="org43fa8ff"><span class="section-number-3">1.6</span> Copy to/from to <code>double*</code></h3>
|
||||
<div class="outline-text-3" id="text-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1191,8 +1191,8 @@ Converts a matrix to a <code>double*</code>.
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-orgb339937" class="outline-3">
|
||||
<h3 id="orgb339937"><span class="section-number-3">1.7</span> Tests</h3>
|
||||
<div id="outline-container-org5dd56dd" class="outline-3">
|
||||
<h3 id="org5dd56dd"><span class="section-number-3">1.7</span> Tests</h3>
|
||||
<div class="outline-text-3" id="text-1-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1230,12 +1230,12 @@ Converts a matrix to a <code>double*</code>.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb7f16dc" class="outline-2">
|
||||
<h2 id="orgb7f16dc"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org6b2b629" class="outline-2">
|
||||
<h2 id="org6b2b629"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org5585175" class="outline-3">
|
||||
<h3 id="org5585175"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org5d7ba5f" class="outline-3">
|
||||
<h3 id="org5d7ba5f"><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:
|
||||
@ -1247,7 +1247,7 @@ Matrix multiplication:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orgc949b61" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb8911e4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1467,8 +1467,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4d96ca2" class="outline-3">
|
||||
<h3 id="org4d96ca2"><span class="section-number-3">2.2</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org4adefcb" class="outline-3">
|
||||
<h3 id="org4adefcb"><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:
|
||||
@ -1480,7 +1480,7 @@ Matrix multiplication:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org8c0bedb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgee1eea5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1713,8 +1713,8 @@ Matrix multiplication:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org150f0d9" class="outline-3">
|
||||
<h3 id="org150f0d9"><span class="section-number-3">2.3</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org8e73b67" class="outline-3">
|
||||
<h3 id="org8e73b67"><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
|
||||
@ -1732,7 +1732,7 @@ 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="orgacd9859" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org64e35a2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1985,8 +1985,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org05173e4" class="outline-3">
|
||||
<h3 id="org05173e4"><span class="section-number-3">2.4</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org964581a" class="outline-3">
|
||||
<h3 id="org964581a"><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: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -2086,8 +2086,8 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfa5a3ae" class="outline-4">
|
||||
<h4 id="orgfa5a3ae"><span class="section-number-4">2.4.1</span> Test</h4>
|
||||
<div id="outline-container-org9da0d66" class="outline-4">
|
||||
<h4 id="org9da0d66"><span class="section-number-4">2.4.1</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -2121,7 +2121,7 @@ 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: 2022-02-17 Thu 11:37</p>
|
||||
<p class="date">Created: 2022-02-17 Thu 14:40</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>
|
||||
<!-- 2022-02-17 Thu 11:38 -->
|
||||
<!-- 2022-02-17 Thu 14:40 -->
|
||||
<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="#org577d420">1. Context handling</a>
|
||||
<li><a href="#org3d8ff27">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org78b3729">1.1. Data structure</a></li>
|
||||
<li><a href="#org2ed1b80">1.2. Creation</a></li>
|
||||
<li><a href="#orgf7aa3c0">1.3. Locking</a></li>
|
||||
<li><a href="#org8efa133">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org2836196">1.5. Destroy</a></li>
|
||||
<li><a href="#org3cdaf85">1.1. Data structure</a></li>
|
||||
<li><a href="#orgfc43b43">1.2. Creation</a></li>
|
||||
<li><a href="#org5edf6bc">1.3. Locking</a></li>
|
||||
<li><a href="#org9b5e8c0">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgf1be0f9">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org577d420" class="outline-2">
|
||||
<h2 id="org577d420"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org3d8ff27" class="outline-2">
|
||||
<h2 id="org3d8ff27"><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="org5a0d7a4"><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="org4df01b0"><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-org78b3729" class="outline-3">
|
||||
<h3 id="org78b3729"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org3cdaf85" class="outline-3">
|
||||
<h3 id="org3cdaf85"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
The context keeps a ``date'' that allows to check which data needs
|
||||
@ -367,7 +367,7 @@ coordinates are updated.
|
||||
|
||||
<p>
|
||||
When a new element is added to the context, the functions
|
||||
<a href="#org2ed1b80">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org2836196">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org8efa133">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
<a href="#orgfc43b43">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#orgf1be0f9">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org9b5e8c0">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
should be updated inorder to make deep copies.
|
||||
</p>
|
||||
|
||||
@ -416,8 +416,8 @@ if the context is valid, <code>QMCKL_NULL_CONTEXT</code> otherwise.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2ed1b80" class="outline-3">
|
||||
<h3 id="org2ed1b80"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orgfc43b43" class="outline-3">
|
||||
<h3 id="orgfc43b43"><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.
|
||||
@ -511,8 +511,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf7aa3c0" class="outline-3">
|
||||
<h3 id="orgf7aa3c0"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org5edf6bc" class="outline-3">
|
||||
<h3 id="org5edf6bc"><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
|
||||
@ -557,8 +557,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8efa133" class="outline-3">
|
||||
<h3 id="org8efa133"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org9b5e8c0" class="outline-3">
|
||||
<h3 id="org9b5e8c0"><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
|
||||
@ -606,8 +606,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org2836196" class="outline-3">
|
||||
<h3 id="org2836196"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-orgf1be0f9" class="outline-3">
|
||||
<h3 id="orgf1be0f9"><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.
|
||||
@ -661,7 +661,7 @@ 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: 2022-02-17 Thu 11:38</p>
|
||||
<p class="date">Created: 2022-02-17 Thu 14:40</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>
|
||||
<!-- 2022-02-17 Thu 11:37 -->
|
||||
<!-- 2022-02-17 Thu 14:39 -->
|
||||
<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="#org0dc75dd">1. Context</a>
|
||||
<li><a href="#orgcd742f1">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org80b03a7">1.1. Data structure</a></li>
|
||||
<li><a href="#org8258e64">1.2. Access functions</a></li>
|
||||
<li><a href="#org0c50fd4">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org4c89c56">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org4958fc5">1.5. Test</a></li>
|
||||
<li><a href="#org32e55eb">1.1. Data structure</a></li>
|
||||
<li><a href="#org839fd55">1.2. Access functions</a></li>
|
||||
<li><a href="#org73430df">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org15b44d0">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orged955bf">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga662115">2. Computation</a>
|
||||
<li><a href="#orgfde4211">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org5a0f137">2.1. Determinant matrix</a>
|
||||
<li><a href="#org5041f4c">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org961a508">2.1.1. Get</a></li>
|
||||
<li><a href="#orgff0ce12">2.1.2. Provide</a></li>
|
||||
<li><a href="#org19d1a31">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orge9e7569">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org917da10">2.1.5. Test</a></li>
|
||||
<li><a href="#org528e97a">2.1.1. Get</a></li>
|
||||
<li><a href="#org39a2ea5">2.1.2. Provide</a></li>
|
||||
<li><a href="#org7788732">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org082683d">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org73f16c0">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc6320c9">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#orgf5e2182">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org9591ac4">2.2.1. Get</a></li>
|
||||
<li><a href="#orgb3976c4">2.2.2. Provide</a></li>
|
||||
<li><a href="#org8176279">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org57848e6">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#orga36dc7c">2.2.1. Get</a></li>
|
||||
<li><a href="#orga8ade35">2.2.2. Provide</a></li>
|
||||
<li><a href="#orga0f739f">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org02c04c0">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-org0dc75dd" class="outline-2">
|
||||
<h2 id="org0dc75dd"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgcd742f1" class="outline-2">
|
||||
<h2 id="orgcd742f1"><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-org80b03a7" class="outline-3">
|
||||
<h3 id="org80b03a7"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org32e55eb" class="outline-3">
|
||||
<h3 id="org32e55eb"><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-org8258e64" class="outline-3">
|
||||
<h3 id="org8258e64"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org839fd55" class="outline-3">
|
||||
<h3 id="org839fd55"><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-org0c50fd4" class="outline-3">
|
||||
<h3 id="org0c50fd4"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org73430df" class="outline-3">
|
||||
<h3 id="org73430df"><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-org4c89c56" class="outline-3">
|
||||
<h3 id="org4c89c56"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org15b44d0" class="outline-3">
|
||||
<h3 id="org15b44d0"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org4958fc5" class="outline-3">
|
||||
<h3 id="org4958fc5"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orged955bf" class="outline-3">
|
||||
<h3 id="orged955bf"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orga662115" class="outline-2">
|
||||
<h2 id="orga662115"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgfde4211" class="outline-2">
|
||||
<h2 id="orgfde4211"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org5a0f137" class="outline-3">
|
||||
<h3 id="org5a0f137"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org5041f4c" class="outline-3">
|
||||
<h3 id="org5041f4c"><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-org961a508" class="outline-4">
|
||||
<h4 id="org961a508"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org528e97a" class="outline-4">
|
||||
<h4 id="org528e97a"><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-orgff0ce12" class="outline-4">
|
||||
<h4 id="orgff0ce12"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org39a2ea5" class="outline-4">
|
||||
<h4 id="org39a2ea5"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org19d1a31" class="outline-4">
|
||||
<h4 id="org19d1a31"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org7788732" class="outline-4">
|
||||
<h4 id="org7788732"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgc2997a3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org19a6a18" 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-orge9e7569" class="outline-4">
|
||||
<h4 id="orge9e7569"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org082683d" class="outline-4">
|
||||
<h4 id="org082683d"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org1ab2830" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge978bea" 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-org917da10" class="outline-4">
|
||||
<h4 id="org917da10"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org73f16c0" class="outline-4">
|
||||
<h4 id="org73f16c0"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc6320c9" class="outline-3">
|
||||
<h3 id="orgc6320c9"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-orgf5e2182" class="outline-3">
|
||||
<h3 id="orgf5e2182"><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-org9591ac4" class="outline-4">
|
||||
<h4 id="org9591ac4"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orga36dc7c" class="outline-4">
|
||||
<h4 id="orga36dc7c"><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-orgb3976c4" class="outline-4">
|
||||
<h4 id="orgb3976c4"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orga8ade35" class="outline-4">
|
||||
<h4 id="orga8ade35"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8176279" class="outline-4">
|
||||
<h4 id="org8176279"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orga0f739f" class="outline-4">
|
||||
<h4 id="orga0f739f"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org5eace84" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc0187c2" 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-org57848e6" class="outline-4">
|
||||
<h4 id="org57848e6"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org02c04c0" class="outline-4">
|
||||
<h4 id="org02c04c0"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orgaba96c3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgaf7d969" 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: 2022-02-17 Thu 11:37</p>
|
||||
<p class="date">Created: 2022-02-17 Thu 14:39</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>
|
||||
<!-- 2022-02-17 Thu 11:37 -->
|
||||
<!-- 2022-02-17 Thu 14:40 -->
|
||||
<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="#orgda1783b">1. Squared distance</a>
|
||||
<li><a href="#org7058304">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org4ca5eeb">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org0689e67">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org9fc25a1">1.1.1. Performance</a></li>
|
||||
<li><a href="#orgec1607e">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc492bdd">2. Distance</a>
|
||||
<li><a href="#orgc1813b2">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgc253dbe">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orgae971a6">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org385a1dc">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orga48f717">2.1.2. C header</a></li>
|
||||
<li><a href="#org087ba24">2.1.3. Source</a></li>
|
||||
<li><a href="#orga401862">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgd578d4c">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf5b6569">2.1.2. C header</a></li>
|
||||
<li><a href="#org80433d4">2.1.3. Source</a></li>
|
||||
<li><a href="#orgc8a0fce">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgefc1606">3. Rescaled Distance</a>
|
||||
<li><a href="#orge792ced">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org84caadd">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org629833e">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf137cf1">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org0dfd29d">3.1.2. C header</a></li>
|
||||
<li><a href="#org6331868">3.1.3. Source</a></li>
|
||||
<li><a href="#orgd5fb94f">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgb323c15">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org1227e12">3.1.2. C header</a></li>
|
||||
<li><a href="#org03ceb53">3.1.3. Source</a></li>
|
||||
<li><a href="#org987ed59">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org123d252">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#orgc06ae6d">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org2644a11">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#orga79ff2a">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgda1783b" class="outline-2">
|
||||
<h2 id="orgda1783b"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org7058304" class="outline-2">
|
||||
<h2 id="org7058304"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org4ca5eeb" class="outline-3">
|
||||
<h3 id="org4ca5eeb"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org0689e67" class="outline-3">
|
||||
<h3 id="org0689e67"><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="org288644c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org654f18c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -659,8 +659,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9fc25a1" class="outline-4">
|
||||
<h4 id="org9fc25a1"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-orgec1607e" class="outline-4">
|
||||
<h4 id="orgec1607e"><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-orgc492bdd" class="outline-2">
|
||||
<h2 id="orgc492bdd"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-orgc1813b2" class="outline-2">
|
||||
<h2 id="orgc1813b2"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgc253dbe" class="outline-3">
|
||||
<h3 id="orgc253dbe"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-orgae971a6" class="outline-3">
|
||||
<h3 id="orgae971a6"><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="orgf78c05b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org171eaa8" 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-org385a1dc" class="outline-4">
|
||||
<h4 id="org385a1dc"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgd578d4c" class="outline-4">
|
||||
<h4 id="orgd578d4c"><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-orga48f717" class="outline-4">
|
||||
<h4 id="orga48f717"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgf5b6569" class="outline-4">
|
||||
<h4 id="orgf5b6569"><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-org087ba24" class="outline-4">
|
||||
<h4 id="org087ba24"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org80433d4" class="outline-4">
|
||||
<h4 id="org80433d4"><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-orga401862" class="outline-4">
|
||||
<h4 id="orga401862"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgc8a0fce" class="outline-4">
|
||||
<h4 id="orgc8a0fce"><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-orgefc1606" class="outline-2">
|
||||
<h2 id="orgefc1606"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-orge792ced" class="outline-2">
|
||||
<h2 id="orge792ced"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org84caadd" class="outline-3">
|
||||
<h3 id="org84caadd"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org629833e" class="outline-3">
|
||||
<h3 id="org629833e"><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="org0623c2d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org20e2279" 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-orgf137cf1" class="outline-4">
|
||||
<h4 id="orgf137cf1"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgb323c15" class="outline-4">
|
||||
<h4 id="orgb323c15"><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-org0dfd29d" class="outline-4">
|
||||
<h4 id="org0dfd29d"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org1227e12" class="outline-4">
|
||||
<h4 id="org1227e12"><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-org6331868" class="outline-4">
|
||||
<h4 id="org6331868"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org03ceb53" class="outline-4">
|
||||
<h4 id="org03ceb53"><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-orgd5fb94f" class="outline-4">
|
||||
<h4 id="orgd5fb94f"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org987ed59" class="outline-4">
|
||||
<h4 id="org987ed59"><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-org123d252" class="outline-2">
|
||||
<h2 id="org123d252"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-orgc06ae6d" class="outline-2">
|
||||
<h2 id="orgc06ae6d"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org2644a11" class="outline-3">
|
||||
<h3 id="org2644a11"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-orga79ff2a" class="outline-3">
|
||||
<h3 id="orga79ff2a"><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="org35fb909" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4dbfefc" 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: 2022-02-17 Thu 11:37</p>
|
||||
<p class="date">Created: 2022-02-17 Thu 14:40</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>
|
||||
<!-- 2022-02-17 Thu 11:38 -->
|
||||
<!-- 2022-02-17 Thu 14:40 -->
|
||||
<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="#org552554b">1. Context</a>
|
||||
<li><a href="#org8b3818c">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org6dfb76a">1.1. Data structure</a></li>
|
||||
<li><a href="#org3d99f80">1.2. Access functions</a>
|
||||
<li><a href="#org29ca853">1.1. Data structure</a></li>
|
||||
<li><a href="#org47b2780">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org880b59e">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org97e8c2d">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#orgd2fbc69">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#orga28b6d0">1.2.4. Electron coordinates</a></li>
|
||||
<li><a href="#org0f92c36">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org54518f6">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org6cc8db5">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#orgeac1db7">1.2.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org02a4591">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org09bf445">1.4. Test</a></li>
|
||||
<li><a href="#org3480262">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org510fdc5">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgae79491">2. Computation</a>
|
||||
<li><a href="#org1dcff93">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgaf8f2d4">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org4438c6f">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org7f05c24">2.1.1. Get</a></li>
|
||||
<li><a href="#org747b10b">2.1.2. Compute</a></li>
|
||||
<li><a href="#org3dbdb48">2.1.3. Test</a></li>
|
||||
<li><a href="#org2b3a9ef">2.1.1. Get</a></li>
|
||||
<li><a href="#org063e7b1">2.1.2. Compute</a></li>
|
||||
<li><a href="#org0851573">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgddd6495">2.2. Electron-electron rescaled distances</a>
|
||||
<li><a href="#orgef7e500">2.2. Electron-electron rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgc69b3db">2.2.1. Get</a></li>
|
||||
<li><a href="#orgad76621">2.2.2. Compute</a></li>
|
||||
<li><a href="#org38cd9bd">2.2.3. Test</a></li>
|
||||
<li><a href="#org2a3f091">2.2.1. Get</a></li>
|
||||
<li><a href="#org41402d5">2.2.2. Compute</a></li>
|
||||
<li><a href="#org0dae868">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org895b2dc">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#org351a845">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#orgc718a6c">2.3.1. Get</a></li>
|
||||
<li><a href="#orgd4d0211">2.3.2. Compute</a></li>
|
||||
<li><a href="#org9dc5857">2.3.3. Test</a></li>
|
||||
<li><a href="#orgb82692e">2.3.1. Get</a></li>
|
||||
<li><a href="#orgb5c1da2">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgb58adf7">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4231879">2.4. Electron-electron potential</a>
|
||||
<li><a href="#orgc11cafb">2.4. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org0d31aad">2.4.1. Get</a></li>
|
||||
<li><a href="#orgb171c6d">2.4.2. Compute</a></li>
|
||||
<li><a href="#org72a4eee">2.4.3. Test</a></li>
|
||||
<li><a href="#org8f03e54">2.4.1. Get</a></li>
|
||||
<li><a href="#orgcd0bc66">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgf74aae4">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1432da0">2.5. Electron-nucleus distances</a>
|
||||
<li><a href="#org4994d8a">2.5. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org8c267b9">2.5.1. Get</a></li>
|
||||
<li><a href="#org9e73219">2.5.2. Compute</a></li>
|
||||
<li><a href="#org1f0f9e6">2.5.3. Test</a></li>
|
||||
<li><a href="#org5830d68">2.5.1. Get</a></li>
|
||||
<li><a href="#org14555e1">2.5.2. Compute</a></li>
|
||||
<li><a href="#orgc3cb6bf">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1e0abd6">2.6. Electron-nucleus rescaled distances</a>
|
||||
<li><a href="#orgdedf669">2.6. Electron-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgfc53739">2.6.1. Get</a></li>
|
||||
<li><a href="#orgfe7d298">2.6.2. Compute</a></li>
|
||||
<li><a href="#org16a86a4">2.6.3. Test</a></li>
|
||||
<li><a href="#org9a3f927">2.6.1. Get</a></li>
|
||||
<li><a href="#org32746fc">2.6.2. Compute</a></li>
|
||||
<li><a href="#org790257d">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org290b882">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#org8666853">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org0dd0de1">2.7.1. Get</a></li>
|
||||
<li><a href="#orgab69efb">2.7.2. Compute</a></li>
|
||||
<li><a href="#org6efa9b7">2.7.3. Test</a></li>
|
||||
<li><a href="#orgd25887b">2.7.1. Get</a></li>
|
||||
<li><a href="#org83d0d7d">2.7.2. Compute</a></li>
|
||||
<li><a href="#org3fd8efd">2.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9dc9a76">2.8. Electron-nucleus potential</a>
|
||||
<li><a href="#org218d8ff">2.8. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgf928a39">2.8.1. Get</a></li>
|
||||
<li><a href="#orgdd6d427">2.8.2. Compute</a></li>
|
||||
<li><a href="#org0937aa4">2.8.3. Test</a></li>
|
||||
<li><a href="#org625fb9d">2.8.1. Get</a></li>
|
||||
<li><a href="#org269b80a">2.8.2. Compute</a></li>
|
||||
<li><a href="#orgcb90d81">2.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org792aa92">2.9. Generate initial coordinates</a></li>
|
||||
<li><a href="#org1d39ade">2.9. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org552554b" class="outline-2">
|
||||
<h2 id="org552554b"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org8b3818c" class="outline-2">
|
||||
<h2 id="org8b3818c"><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-org6dfb76a" class="outline-3">
|
||||
<h3 id="org6dfb76a"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org29ca853" class="outline-3">
|
||||
<h3 id="org29ca853"><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-org3d99f80" class="outline-3">
|
||||
<h3 id="org3d99f80"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org47b2780" class="outline-3">
|
||||
<h3 id="org47b2780"><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-org880b59e" class="outline-4">
|
||||
<h4 id="org880b59e"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org0f92c36" class="outline-4">
|
||||
<h4 id="org0f92c36"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org97e8c2d" class="outline-4">
|
||||
<h4 id="org97e8c2d"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org54518f6" class="outline-4">
|
||||
<h4 id="org54518f6"><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-orgd2fbc69" class="outline-4">
|
||||
<h4 id="orgd2fbc69"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
<div id="outline-container-org6cc8db5" class="outline-4">
|
||||
<h4 id="org6cc8db5"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga28b6d0" class="outline-4">
|
||||
<h4 id="orga28b6d0"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div id="outline-container-orgeac1db7" class="outline-4">
|
||||
<h4 id="orgeac1db7"><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-org02a4591" class="outline-3">
|
||||
<h3 id="org02a4591"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org3480262" class="outline-3">
|
||||
<h3 id="org3480262"><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-org09bf445" class="outline-3">
|
||||
<h3 id="org09bf445"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org510fdc5" class="outline-3">
|
||||
<h3 id="org510fdc5"><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-orgae79491" class="outline-2">
|
||||
<h2 id="orgae79491"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org1dcff93" class="outline-2">
|
||||
<h2 id="org1dcff93"><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-orgaf8f2d4" class="outline-3">
|
||||
<h3 id="orgaf8f2d4"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org4438c6f" class="outline-3">
|
||||
<h3 id="org4438c6f"><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-org7f05c24" class="outline-4">
|
||||
<h4 id="org7f05c24"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org2b3a9ef" class="outline-4">
|
||||
<h4 id="org2b3a9ef"><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-org747b10b" class="outline-4">
|
||||
<h4 id="org747b10b"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org063e7b1" class="outline-4">
|
||||
<h4 id="org063e7b1"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgadd2825" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc09875c" 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-org3dbdb48" class="outline-4">
|
||||
<h4 id="org3dbdb48"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org0851573" class="outline-4">
|
||||
<h4 id="org0851573"><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-orgddd6495" class="outline-3">
|
||||
<h3 id="orgddd6495"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div id="outline-container-orgef7e500" class="outline-3">
|
||||
<h3 id="orgef7e500"><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-orgc69b3db" class="outline-4">
|
||||
<h4 id="orgc69b3db"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org2a3f091" class="outline-4">
|
||||
<h4 id="org2a3f091"><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-orgad76621" class="outline-4">
|
||||
<h4 id="orgad76621"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org41402d5" class="outline-4">
|
||||
<h4 id="org41402d5"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org8bb57d5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3d6ca8f" 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-org38cd9bd" class="outline-4">
|
||||
<h4 id="org38cd9bd"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org0dae868" class="outline-4">
|
||||
<h4 id="org0dae868"><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-org895b2dc" class="outline-3">
|
||||
<h3 id="org895b2dc"><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-org351a845" class="outline-3">
|
||||
<h3 id="org351a845"><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-orgc718a6c" class="outline-4">
|
||||
<h4 id="orgc718a6c"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgb82692e" class="outline-4">
|
||||
<h4 id="orgb82692e"><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-orgd4d0211" class="outline-4">
|
||||
<h4 id="orgd4d0211"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb5c1da2" class="outline-4">
|
||||
<h4 id="orgb5c1da2"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org1e8f4da" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org565e112" 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-org9dc5857" class="outline-4">
|
||||
<h4 id="org9dc5857"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgb58adf7" class="outline-4">
|
||||
<h4 id="orgb58adf7"><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-org4231879" class="outline-3">
|
||||
<h3 id="org4231879"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-orgc11cafb" class="outline-3">
|
||||
<h3 id="orgc11cafb"><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-org0d31aad" class="outline-4">
|
||||
<h4 id="org0d31aad"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org8f03e54" class="outline-4">
|
||||
<h4 id="org8f03e54"><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-orgb171c6d" class="outline-4">
|
||||
<h4 id="orgb171c6d"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgcd0bc66" class="outline-4">
|
||||
<h4 id="orgcd0bc66"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org63a824c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf15f25e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1666,8 +1666,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org72a4eee" class="outline-4">
|
||||
<h4 id="org72a4eee"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orgf74aae4" class="outline-4">
|
||||
<h4 id="orgf74aae4"><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-org1432da0" class="outline-3">
|
||||
<h3 id="org1432da0"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org4994d8a" class="outline-3">
|
||||
<h3 id="org4994d8a"><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-org8c267b9" class="outline-4">
|
||||
<h4 id="org8c267b9"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-org5830d68" class="outline-4">
|
||||
<h4 id="org5830d68"><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-org9e73219" class="outline-4">
|
||||
<h4 id="org9e73219"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-org14555e1" class="outline-4">
|
||||
<h4 id="org14555e1"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="org9e82d16" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf4ce0da" 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-org1f0f9e6" class="outline-4">
|
||||
<h4 id="org1f0f9e6"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-orgc3cb6bf" class="outline-4">
|
||||
<h4 id="orgc3cb6bf"><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-org1e0abd6" class="outline-3">
|
||||
<h3 id="org1e0abd6"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-orgdedf669" class="outline-3">
|
||||
<h3 id="orgdedf669"><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-orgfc53739" class="outline-4">
|
||||
<h4 id="orgfc53739"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-org9a3f927" class="outline-4">
|
||||
<h4 id="org9a3f927"><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-orgfe7d298" class="outline-4">
|
||||
<h4 id="orgfe7d298"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org32746fc" class="outline-4">
|
||||
<h4 id="org32746fc"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="org721415d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org22332b1" 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-org16a86a4" class="outline-4">
|
||||
<h4 id="org16a86a4"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-org790257d" class="outline-4">
|
||||
<h4 id="org790257d"><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-org290b882" class="outline-3">
|
||||
<h3 id="org290b882"><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-org8666853" class="outline-3">
|
||||
<h3 id="org8666853"><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-org0dd0de1" class="outline-4">
|
||||
<h4 id="org0dd0de1"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-orgd25887b" class="outline-4">
|
||||
<h4 id="orgd25887b"><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-orgab69efb" class="outline-4">
|
||||
<h4 id="orgab69efb"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-org83d0d7d" class="outline-4">
|
||||
<h4 id="org83d0d7d"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="org77164e0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3c674fb" 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-org6efa9b7" class="outline-4">
|
||||
<h4 id="org6efa9b7"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-org3fd8efd" class="outline-4">
|
||||
<h4 id="org3fd8efd"><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-org9dc9a76" class="outline-3">
|
||||
<h3 id="org9dc9a76"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org218d8ff" class="outline-3">
|
||||
<h3 id="org218d8ff"><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-orgf928a39" class="outline-4">
|
||||
<h4 id="orgf928a39"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-org625fb9d" class="outline-4">
|
||||
<h4 id="org625fb9d"><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-orgdd6d427" class="outline-4">
|
||||
<h4 id="orgdd6d427"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org269b80a" class="outline-4">
|
||||
<h4 id="org269b80a"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="org21e3e17" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc297e52" 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-org0937aa4" class="outline-4">
|
||||
<h4 id="org0937aa4"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-orgcb90d81" class="outline-4">
|
||||
<h4 id="orgcb90d81"><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-org792aa92" class="outline-3">
|
||||
<h3 id="org792aa92"><span class="section-number-3">2.9</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org1d39ade" class="outline-3">
|
||||
<h3 id="org1d39ade"><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: 2022-02-17 Thu 11:38</p>
|
||||
<p class="date">Created: 2022-02-17 Thu 14:40</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>
|
||||
<!-- 2022-02-17 Thu 11:37 -->
|
||||
<!-- 2022-02-17 Thu 14:40 -->
|
||||
<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>
|
||||
@ -311,17 +311,17 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org8339ca2">1. Decoding errors</a></li>
|
||||
<li><a href="#org83ed597">2. Data structure in context</a></li>
|
||||
<li><a href="#orgb150cec">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org1d2037b">4. Get the error</a></li>
|
||||
<li><a href="#orgeccdf5d">5. Failing</a></li>
|
||||
<li><a href="#org8c2073f">1. Decoding errors</a></li>
|
||||
<li><a href="#org7d8313c">2. Data structure in context</a></li>
|
||||
<li><a href="#org162bafc">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org30a7e07">4. Get the error</a></li>
|
||||
<li><a href="#orgf349313">5. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8339ca2" class="outline-2">
|
||||
<h2 id="org8339ca2"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org8c2073f" class="outline-2">
|
||||
<h2 id="org8c2073f"><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
|
||||
@ -451,8 +451,8 @@ The text strings are extracted from the previous table.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org83ed597" class="outline-2">
|
||||
<h2 id="org83ed597"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org7d8313c" class="outline-2">
|
||||
<h2 id="org7d8313c"><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 with a maximum fixed size to avoid
|
||||
@ -475,8 +475,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb150cec" class="outline-2">
|
||||
<h2 id="orgb150cec"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org162bafc" class="outline-2">
|
||||
<h2 id="org162bafc"><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>.
|
||||
@ -522,8 +522,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d2037b" class="outline-2">
|
||||
<h2 id="org1d2037b"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org30a7e07" class="outline-2">
|
||||
<h2 id="org30a7e07"><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
|
||||
@ -575,8 +575,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeccdf5d" class="outline-2">
|
||||
<h2 id="orgeccdf5d"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-orgf349313" class="outline-2">
|
||||
<h2 id="orgf349313"><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
|
||||
@ -639,7 +639,7 @@ 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: 2022-02-17 Thu 11:37</p>
|
||||
<p class="date">Created: 2022-02-17 Thu 14:40</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>
|
||||
<!-- 2022-02-17 Thu 11:37 -->
|
||||
<!-- 2022-02-17 Thu 14:40 -->
|
||||
<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="#org919a6a4">1. Introduction</a></li>
|
||||
<li><a href="#orgf94a6f1">2. Context</a>
|
||||
<li><a href="#org10d8551">1. Introduction</a></li>
|
||||
<li><a href="#org66c2669">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgefa3ce0">2.1. Data structure</a></li>
|
||||
<li><a href="#orgdd2e41f">2.2. Access functions</a></li>
|
||||
<li><a href="#org3d0f5b0">2.3. Initialization functions</a></li>
|
||||
<li><a href="#org3d7c522">2.4. Test</a></li>
|
||||
<li><a href="#org2218387">2.1. Data structure</a></li>
|
||||
<li><a href="#orgfcad06a">2.2. Access functions</a></li>
|
||||
<li><a href="#org9fdaece">2.3. Initialization functions</a></li>
|
||||
<li><a href="#orgfa3f898">2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfca9e1d">3. Computation</a>
|
||||
<li><a href="#org5f5497a">3. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org421053b">3.1. Asymptotic component for \(J_{ee}\)</a>
|
||||
<li><a href="#org0c5ef84">3.1. Asymptotic component for \(J_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org7a6c5ec">3.1.1. Get</a></li>
|
||||
<li><a href="#org235160d">3.1.2. Compute</a></li>
|
||||
<li><a href="#org97f150f">3.1.3. Test</a></li>
|
||||
<li><a href="#orgad4a49a">3.1.1. Get</a></li>
|
||||
<li><a href="#org23cb606">3.1.2. Compute</a></li>
|
||||
<li><a href="#org7c5edae">3.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7030558">3.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<li><a href="#org33e2895">3.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org72539d2">3.2.1. Get</a></li>
|
||||
<li><a href="#orga2b2593">3.2.2. Compute</a></li>
|
||||
<li><a href="#org9706855">3.2.3. Test</a></li>
|
||||
<li><a href="#org24fdea2">3.2.1. Get</a></li>
|
||||
<li><a href="#orgc950640">3.2.2. Compute</a></li>
|
||||
<li><a href="#orgbf275e1">3.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgebcd4c3">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<li><a href="#org8089943">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org88a6515">3.3.1. Get</a></li>
|
||||
<li><a href="#org30e12ee">3.3.2. Compute</a></li>
|
||||
<li><a href="#orgecc1d37">3.3.3. Test</a></li>
|
||||
<li><a href="#orgdd35642">3.3.1. Get</a></li>
|
||||
<li><a href="#orgbe1f8eb">3.3.2. Compute</a></li>
|
||||
<li><a href="#org5ef4c61">3.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb411e56">3.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<li><a href="#orgb73a10b">3.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgf4b6586">3.4.1. Get</a></li>
|
||||
<li><a href="#orgf29d251">3.4.2. Compute</a></li>
|
||||
<li><a href="#org77dee6c">3.4.3. Test</a></li>
|
||||
<li><a href="#org653cd1a">3.4.1. Get</a></li>
|
||||
<li><a href="#org25a531c">3.4.2. Compute</a></li>
|
||||
<li><a href="#org7681e04">3.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org867e9b3">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<li><a href="#orgf0aba7b">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org768da0e">3.5.1. Get</a></li>
|
||||
<li><a href="#org398ad82">3.5.2. Compute</a></li>
|
||||
<li><a href="#org29760bd">3.5.3. Test</a></li>
|
||||
<li><a href="#org428c244">3.5.1. Get</a></li>
|
||||
<li><a href="#orgdcf52d2">3.5.2. Compute</a></li>
|
||||
<li><a href="#org8b2d89a">3.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdf25cd3">3.6. Electron-electron rescaled distances for each order</a>
|
||||
<li><a href="#org8bccf7f">3.6. Electron-electron rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#org07d455e">3.6.1. Get</a></li>
|
||||
<li><a href="#orgc01c28d">3.6.2. Compute</a></li>
|
||||
<li><a href="#org985f93b">3.6.3. Test</a></li>
|
||||
<li><a href="#org58f560e">3.6.1. Get</a></li>
|
||||
<li><a href="#org2d5ab14">3.6.2. Compute</a></li>
|
||||
<li><a href="#orgb503c12">3.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7d27f5a">3.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#org507e2e3">3.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org1369e38">3.7.1. Get</a></li>
|
||||
<li><a href="#org5562131">3.7.2. Compute</a></li>
|
||||
<li><a href="#orgcfd2e59">3.7.3. Test</a></li>
|
||||
<li><a href="#org2473e8d">3.7.1. Get</a></li>
|
||||
<li><a href="#org18b66b5">3.7.2. Compute</a></li>
|
||||
<li><a href="#orgeef13e7">3.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb17f31b">3.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<li><a href="#org605791b">3.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#org21be1f1">3.8.1. Get</a></li>
|
||||
<li><a href="#orge3b7821">3.8.2. Compute</a></li>
|
||||
<li><a href="#org284cca3">3.8.3. Test</a></li>
|
||||
<li><a href="#orgd15a320">3.8.1. Get</a></li>
|
||||
<li><a href="#org09b6f06">3.8.2. Compute</a></li>
|
||||
<li><a href="#org7923919">3.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga16f2b6">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#org61018fd">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org0c65c3d">3.9.1. Get</a></li>
|
||||
<li><a href="#orgb7841c4">3.9.2. Compute</a></li>
|
||||
<li><a href="#org01e847c">3.9.3. Test</a></li>
|
||||
<li><a href="#orgc0adba5">3.9.1. Get</a></li>
|
||||
<li><a href="#org7f562ee">3.9.2. Compute</a></li>
|
||||
<li><a href="#org71ade11">3.9.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5657ece">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org0114401">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org6536a52">3.10.1. Get</a></li>
|
||||
<li><a href="#orgd6beed3">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#orge3be95e">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#orgae7a1bd">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#orgd57e5e3">3.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#orgbd6b345">3.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#org9cadb34">3.10.7. Test</a></li>
|
||||
<li><a href="#org39eb209">3.10.1. Get</a></li>
|
||||
<li><a href="#orgadf93d2">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#org4061aae">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#org779855f">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org1b630c7">3.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#org95e4bf6">3.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#org0097052">3.10.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgda2c984">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org961486b">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orge7aa11f">3.11.1. Get</a></li>
|
||||
<li><a href="#org7ba16e8">3.11.2. Compute naive</a></li>
|
||||
<li><a href="#org0676d6b">3.11.3. Compute</a></li>
|
||||
<li><a href="#org339bd92">3.11.4. Test</a></li>
|
||||
<li><a href="#org0ec11ee">3.11.1. Get</a></li>
|
||||
<li><a href="#org39bed1d">3.11.2. Compute naive</a></li>
|
||||
<li><a href="#org3e764c5">3.11.3. Compute</a></li>
|
||||
<li><a href="#orgb42ffce">3.11.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2f1aba5">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<li><a href="#orgc0963d1">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<ul>
|
||||
<li><a href="#orgccc1694">3.12.1. Get</a></li>
|
||||
<li><a href="#org6c3f6cc">3.12.2. Compute Naive</a></li>
|
||||
<li><a href="#orgb768e1e">3.12.3. Compute</a></li>
|
||||
<li><a href="#org0a3cd8a">3.12.4. Test</a></li>
|
||||
<li><a href="#orga36cd70">3.12.1. Get</a></li>
|
||||
<li><a href="#org9328ee2">3.12.2. Compute Naive</a></li>
|
||||
<li><a href="#org09349e5">3.12.3. Compute</a></li>
|
||||
<li><a href="#org7d17cac">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-org919a6a4" class="outline-2">
|
||||
<h2 id="org919a6a4"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org10d8551" class="outline-2">
|
||||
<h2 id="org10d8551"><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
|
||||
@ -523,14 +523,14 @@ The terms \(J_{\text{ee}}^\infty\) and \(J_{\text{eN}}^\infty\) are shifts to en
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgf94a6f1" class="outline-2">
|
||||
<h2 id="orgf94a6f1"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org66c2669" class="outline-2">
|
||||
<h2 id="org66c2669"><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="orgcbe3bba" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfa4eeaf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -855,8 +855,8 @@ computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgefa3ce0" class="outline-3">
|
||||
<h3 id="orgefa3ce0"><span class="section-number-3">2.1</span> Data structure</h3>
|
||||
<div id="outline-container-org2218387" class="outline-3">
|
||||
<h3 id="org2218387"><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>{
|
||||
@ -943,8 +943,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdd2e41f" class="outline-3">
|
||||
<h3 id="orgdd2e41f"><span class="section-number-3">2.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgfcad06a" class="outline-3">
|
||||
<h3 id="orgfcad06a"><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
|
||||
@ -964,8 +964,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d0f5b0" class="outline-3">
|
||||
<h3 id="org3d0f5b0"><span class="section-number-3">2.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org9fdaece" class="outline-3">
|
||||
<h3 id="org9fdaece"><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
|
||||
@ -990,8 +990,8 @@ are precontracted using BLAS LEVEL 3 operations for an optimal flop count.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d7c522" class="outline-3">
|
||||
<h3 id="org3d7c522"><span class="section-number-3">2.4</span> Test</h3>
|
||||
<div id="outline-container-orgfa3f898" class="outline-3">
|
||||
<h3 id="orgfa3f898"><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>*/
|
||||
@ -1167,8 +1167,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfca9e1d" class="outline-2">
|
||||
<h2 id="orgfca9e1d"><span class="section-number-2">3</span> Computation</h2>
|
||||
<div id="outline-container-org5f5497a" class="outline-2">
|
||||
<h2 id="org5f5497a"><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
|
||||
@ -1181,8 +1181,8 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org421053b" class="outline-3">
|
||||
<h3 id="org421053b"><span class="section-number-3">3.1</span> Asymptotic component for \(J_{ee}\)</h3>
|
||||
<div id="outline-container-org0c5ef84" class="outline-3">
|
||||
<h3 id="org0c5ef84"><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
|
||||
@ -1197,8 +1197,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a6c5ec" class="outline-4">
|
||||
<h4 id="org7a6c5ec"><span class="section-number-4">3.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgad4a49a" class="outline-4">
|
||||
<h4 id="orgad4a49a"><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>
|
||||
@ -1210,10 +1210,10 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org235160d" class="outline-4">
|
||||
<h4 id="org235160d"><span class="section-number-4">3.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org23cb606" class="outline-4">
|
||||
<h4 id="org23cb606"><span class="section-number-4">3.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="org4b27048" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga7d6f40" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1363,8 +1363,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org97f150f" class="outline-4">
|
||||
<h4 id="org97f150f"><span class="section-number-4">3.1.3</span> Test</h4>
|
||||
<div id="outline-container-org7c5edae" class="outline-4">
|
||||
<h4 id="org7c5edae"><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>));
|
||||
@ -1415,8 +1415,8 @@ rc = qmckl_get_jastrow_asymp_jasb(context, asymp_jasb,2);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7030558" class="outline-3">
|
||||
<h3 id="org7030558"><span class="section-number-3">3.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div id="outline-container-org33e2895" class="outline-3">
|
||||
<h3 id="org33e2895"><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>
|
||||
@ -1431,8 +1431,8 @@ 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-org72539d2" class="outline-4">
|
||||
<h4 id="org72539d2"><span class="section-number-4">3.2.1</span> Get</h4>
|
||||
<div id="outline-container-org24fdea2" class="outline-4">
|
||||
<h4 id="org24fdea2"><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>
|
||||
@ -1444,10 +1444,10 @@ 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-orga2b2593" class="outline-4">
|
||||
<h4 id="orga2b2593"><span class="section-number-4">3.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgc950640" class="outline-4">
|
||||
<h4 id="orgc950640"><span class="section-number-4">3.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-2-2">
|
||||
<table id="orgaf422d7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdba0a19" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1622,8 +1622,8 @@ 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-org9706855" class="outline-4">
|
||||
<h4 id="org9706855"><span class="section-number-4">3.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgbf275e1" class="outline-4">
|
||||
<h4 id="orgbf275e1"><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>*/
|
||||
@ -1641,8 +1641,8 @@ rc = qmckl_get_jastrow_factor_ee(context, factor_ee, walk_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgebcd4c3" class="outline-3">
|
||||
<h3 id="orgebcd4c3"><span class="section-number-3">3.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div id="outline-container-org8089943" class="outline-3">
|
||||
<h3 id="org8089943"><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
|
||||
@ -1657,8 +1657,8 @@ TODO: Add equation
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org88a6515" class="outline-4">
|
||||
<h4 id="org88a6515"><span class="section-number-4">3.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgdd35642" class="outline-4">
|
||||
<h4 id="orgdd35642"><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>
|
||||
@ -1670,10 +1670,10 @@ TODO: Add equation
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org30e12ee" class="outline-4">
|
||||
<h4 id="org30e12ee"><span class="section-number-4">3.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgbe1f8eb" class="outline-4">
|
||||
<h4 id="orgbe1f8eb"><span class="section-number-4">3.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-3-2">
|
||||
<table id="org59598c0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org86c0ab1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1889,8 +1889,8 @@ TODO: Add equation
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgecc1d37" class="outline-4">
|
||||
<h4 id="orgecc1d37"><span class="section-number-4">3.3.3</span> Test</h4>
|
||||
<div id="outline-container-org5ef4c61" class="outline-4">
|
||||
<h4 id="org5ef4c61"><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>*/
|
||||
@ -1912,8 +1912,8 @@ rc = qmckl_get_jastrow_factor_ee_deriv_e(context, &(factor_ee_deriv_e[0][0][
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb411e56" class="outline-3">
|
||||
<h3 id="orgb411e56"><span class="section-number-3">3.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div id="outline-container-orgb73a10b" class="outline-3">
|
||||
<h3 id="orgb73a10b"><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>
|
||||
@ -1928,8 +1928,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgf4b6586" class="outline-4">
|
||||
<h4 id="orgf4b6586"><span class="section-number-4">3.4.1</span> Get</h4>
|
||||
<div id="outline-container-org653cd1a" class="outline-4">
|
||||
<h4 id="org653cd1a"><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>
|
||||
@ -1941,10 +1941,10 @@ 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-orgf29d251" class="outline-4">
|
||||
<h4 id="orgf29d251"><span class="section-number-4">3.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org25a531c" class="outline-4">
|
||||
<h4 id="org25a531c"><span class="section-number-4">3.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-4-2">
|
||||
<table id="orgfb9d555" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfec2309" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2126,8 +2126,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org77dee6c" class="outline-4">
|
||||
<h4 id="org77dee6c"><span class="section-number-4">3.4.3</span> Test</h4>
|
||||
<div id="outline-container-org7681e04" class="outline-4">
|
||||
<h4 id="org7681e04"><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>*/
|
||||
@ -2145,8 +2145,8 @@ rc = qmckl_get_jastrow_factor_en(context, factor_en,walk_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org867e9b3" class="outline-3">
|
||||
<h3 id="org867e9b3"><span class="section-number-3">3.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div id="outline-container-orgf0aba7b" class="outline-3">
|
||||
<h3 id="orgf0aba7b"><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
|
||||
@ -2159,8 +2159,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org768da0e" class="outline-4">
|
||||
<h4 id="org768da0e"><span class="section-number-4">3.5.1</span> Get</h4>
|
||||
<div id="outline-container-org428c244" class="outline-4">
|
||||
<h4 id="org428c244"><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>
|
||||
@ -2172,10 +2172,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org398ad82" class="outline-4">
|
||||
<h4 id="org398ad82"><span class="section-number-4">3.5.2</span> Compute</h4>
|
||||
<div id="outline-container-orgdcf52d2" class="outline-4">
|
||||
<h4 id="orgdcf52d2"><span class="section-number-4">3.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-5-2">
|
||||
<table id="orgfc00430" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org90f2d07" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2396,8 +2396,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org29760bd" class="outline-4">
|
||||
<h4 id="org29760bd"><span class="section-number-4">3.5.3</span> Test</h4>
|
||||
<div id="outline-container-org8b2d89a" class="outline-4">
|
||||
<h4 id="org8b2d89a"><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>*/
|
||||
@ -2419,8 +2419,8 @@ rc = qmckl_get_jastrow_factor_en_deriv_e(context, &(factor_en_deriv_e[0][0][
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdf25cd3" class="outline-3">
|
||||
<h3 id="orgdf25cd3"><span class="section-number-3">3.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div id="outline-container-org8bccf7f" class="outline-3">
|
||||
<h3 id="org8bccf7f"><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
|
||||
@ -2438,8 +2438,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org07d455e" class="outline-4">
|
||||
<h4 id="org07d455e"><span class="section-number-4">3.6.1</span> Get</h4>
|
||||
<div id="outline-container-org58f560e" class="outline-4">
|
||||
<h4 id="org58f560e"><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>
|
||||
@ -2451,10 +2451,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc01c28d" class="outline-4">
|
||||
<h4 id="orgc01c28d"><span class="section-number-4">3.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org2d5ab14" class="outline-4">
|
||||
<h4 id="org2d5ab14"><span class="section-number-4">3.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-6-2">
|
||||
<table id="orgfeb531a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org028fe0f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2628,8 +2628,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org985f93b" class="outline-4">
|
||||
<h4 id="org985f93b"><span class="section-number-4">3.6.3</span> Test</h4>
|
||||
<div id="outline-container-orgb503c12" class="outline-4">
|
||||
<h4 id="orgb503c12"><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>));
|
||||
@ -2652,8 +2652,8 @@ rc = qmckl_get_jastrow_een_rescaled_e(context, &(een_rescaled_e[0][0][0][0])
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7d27f5a" class="outline-3">
|
||||
<h3 id="org7d27f5a"><span class="section-number-3">3.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-org507e2e3" class="outline-3">
|
||||
<h3 id="org507e2e3"><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
|
||||
@ -2668,8 +2668,8 @@ TODO: write formulae
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org1369e38" class="outline-4">
|
||||
<h4 id="org1369e38"><span class="section-number-4">3.7.1</span> Get</h4>
|
||||
<div id="outline-container-org2473e8d" class="outline-4">
|
||||
<h4 id="org2473e8d"><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>
|
||||
@ -2681,10 +2681,10 @@ TODO: write formulae
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5562131" class="outline-4">
|
||||
<h4 id="org5562131"><span class="section-number-4">3.7.2</span> Compute</h4>
|
||||
<div id="outline-container-org18b66b5" class="outline-4">
|
||||
<h4 id="org18b66b5"><span class="section-number-4">3.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-7-2">
|
||||
<table id="orgb494287" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4ed565b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2876,8 +2876,8 @@ TODO: write formulae
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgcfd2e59" class="outline-4">
|
||||
<h4 id="orgcfd2e59"><span class="section-number-4">3.7.3</span> Test</h4>
|
||||
<div id="outline-container-orgeef13e7" class="outline-4">
|
||||
<h4 id="orgeef13e7"><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>
|
||||
@ -2899,8 +2899,8 @@ rc = qmckl_get_jastrow_een_rescaled_e_deriv_e(context,
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb17f31b" class="outline-3">
|
||||
<h3 id="orgb17f31b"><span class="section-number-3">3.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div id="outline-container-org605791b" class="outline-3">
|
||||
<h3 id="org605791b"><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
|
||||
@ -2918,8 +2918,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org21be1f1" class="outline-4">
|
||||
<h4 id="org21be1f1"><span class="section-number-4">3.8.1</span> Get</h4>
|
||||
<div id="outline-container-orgd15a320" class="outline-4">
|
||||
<h4 id="orgd15a320"><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>
|
||||
@ -2931,10 +2931,10 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge3b7821" class="outline-4">
|
||||
<h4 id="orge3b7821"><span class="section-number-4">3.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org09b6f06" class="outline-4">
|
||||
<h4 id="org09b6f06"><span class="section-number-4">3.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-8-2">
|
||||
<table id="orgd5cb2ea" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5d409fe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3098,8 +3098,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org284cca3" class="outline-4">
|
||||
<h4 id="org284cca3"><span class="section-number-4">3.8.3</span> Test</h4>
|
||||
<div id="outline-container-org7923919" class="outline-4">
|
||||
<h4 id="org7923919"><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>));
|
||||
@ -3122,8 +3122,8 @@ rc = qmckl_get_jastrow_een_rescaled_n(context, &(een_rescaled_n[0][0][0][0])
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga16f2b6" class="outline-3">
|
||||
<h3 id="orga16f2b6"><span class="section-number-3">3.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-org61018fd" class="outline-3">
|
||||
<h3 id="org61018fd"><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
|
||||
@ -3132,8 +3132,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org0c65c3d" class="outline-4">
|
||||
<h4 id="org0c65c3d"><span class="section-number-4">3.9.1</span> Get</h4>
|
||||
<div id="outline-container-orgc0adba5" class="outline-4">
|
||||
<h4 id="orgc0adba5"><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>
|
||||
@ -3145,10 +3145,10 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb7841c4" class="outline-4">
|
||||
<h4 id="orgb7841c4"><span class="section-number-4">3.9.2</span> Compute</h4>
|
||||
<div id="outline-container-org7f562ee" class="outline-4">
|
||||
<h4 id="org7f562ee"><span class="section-number-4">3.9.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-9-2">
|
||||
<table id="org8d5ca76" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org45ea272" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3363,8 +3363,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org01e847c" class="outline-4">
|
||||
<h4 id="org01e847c"><span class="section-number-4">3.9.3</span> Test</h4>
|
||||
<div id="outline-container-org71ade11" class="outline-4">
|
||||
<h4 id="org71ade11"><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>));
|
||||
@ -3387,8 +3387,8 @@ rc = qmckl_get_jastrow_een_rescaled_n_deriv_e(context, &(een_rescaled_n_deri
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5657ece" class="outline-3">
|
||||
<h3 id="org5657ece"><span class="section-number-3">3.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-org0114401" class="outline-3">
|
||||
<h3 id="org0114401"><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
|
||||
@ -3397,8 +3397,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6536a52" class="outline-4">
|
||||
<h4 id="org6536a52"><span class="section-number-4">3.10.1</span> Get</h4>
|
||||
<div id="outline-container-org39eb209" class="outline-4">
|
||||
<h4 id="org39eb209"><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>);
|
||||
@ -3411,10 +3411,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd6beed3" class="outline-4">
|
||||
<h4 id="orgd6beed3"><span class="section-number-4">3.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div id="outline-container-orgadf93d2" class="outline-4">
|
||||
<h4 id="orgadf93d2"><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="orgaebdb9c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc60353e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3512,10 +3512,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orge3be95e" class="outline-4">
|
||||
<h4 id="orge3be95e"><span class="section-number-4">3.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div id="outline-container-org4061aae" class="outline-4">
|
||||
<h4 id="org4061aae"><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="org3e3b31c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfab8ec9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3649,10 +3649,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgae7a1bd" class="outline-4">
|
||||
<h4 id="orgae7a1bd"><span class="section-number-4">3.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div id="outline-container-org779855f" class="outline-4">
|
||||
<h4 id="org779855f"><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="org40b2df0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga7535bb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3770,10 +3770,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgd57e5e3" class="outline-4">
|
||||
<h4 id="orgd57e5e3"><span class="section-number-4">3.10.5</span> Compute tmp<sub>c</sub></h4>
|
||||
<div id="outline-container-org1b630c7" class="outline-4">
|
||||
<h4 id="org1b630c7"><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="orgd74358c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org125f4bf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3936,10 +3936,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgbd6b345" class="outline-4">
|
||||
<h4 id="orgbd6b345"><span class="section-number-4">3.10.6</span> Compute dtmp<sub>c</sub></h4>
|
||||
<div id="outline-container-org95e4bf6" class="outline-4">
|
||||
<h4 id="org95e4bf6"><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="org4479143" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org87d814e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4102,8 +4102,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org9cadb34" class="outline-4">
|
||||
<h4 id="org9cadb34"><span class="section-number-4">3.10.7</span> Test</h4>
|
||||
<div id="outline-container-org0097052" class="outline-4">
|
||||
<h4 id="org0097052"><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>));
|
||||
@ -4123,8 +4123,8 @@ rc = qmckl_get_jastrow_dtmp_c(context, &(dtmp_c[0][0][0][0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgda2c984" class="outline-3">
|
||||
<h3 id="orgda2c984"><span class="section-number-3">3.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-org961486b" class="outline-3">
|
||||
<h3 id="org961486b"><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>
|
||||
@ -4136,8 +4136,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge7aa11f" class="outline-4">
|
||||
<h4 id="orge7aa11f"><span class="section-number-4">3.11.1</span> Get</h4>
|
||||
<div id="outline-container-org0ec11ee" class="outline-4">
|
||||
<h4 id="org0ec11ee"><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>
|
||||
@ -4149,10 +4149,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7ba16e8" class="outline-4">
|
||||
<h4 id="org7ba16e8"><span class="section-number-4">3.11.2</span> Compute naive</h4>
|
||||
<div id="outline-container-org39bed1d" class="outline-4">
|
||||
<h4 id="org39bed1d"><span class="section-number-4">3.11.2</span> Compute naive</h4>
|
||||
<div class="outline-text-4" id="text-3-11-2">
|
||||
<table id="org75ff195" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc83579c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4348,10 +4348,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0676d6b" class="outline-4">
|
||||
<h4 id="org0676d6b"><span class="section-number-4">3.11.3</span> Compute</h4>
|
||||
<div id="outline-container-org3e764c5" class="outline-4">
|
||||
<h4 id="org3e764c5"><span class="section-number-4">3.11.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-11-3">
|
||||
<table id="org389dde2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org58dde98" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4540,8 +4540,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org339bd92" class="outline-4">
|
||||
<h4 id="org339bd92"><span class="section-number-4">3.11.4</span> Test</h4>
|
||||
<div id="outline-container-orgb42ffce" class="outline-4">
|
||||
<h4 id="orgb42ffce"><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>*/
|
||||
@ -4557,8 +4557,8 @@ rc = qmckl_get_jastrow_factor_een(context, &(factor_een[0]),walk_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f1aba5" class="outline-3">
|
||||
<h3 id="org2f1aba5"><span class="section-number-3">3.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div id="outline-container-orgc0963d1" class="outline-3">
|
||||
<h3 id="orgc0963d1"><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>
|
||||
@ -4570,8 +4570,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgccc1694" class="outline-4">
|
||||
<h4 id="orgccc1694"><span class="section-number-4">3.12.1</span> Get</h4>
|
||||
<div id="outline-container-orga36cd70" class="outline-4">
|
||||
<h4 id="orga36cd70"><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>
|
||||
@ -4583,10 +4583,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6c3f6cc" class="outline-4">
|
||||
<h4 id="org6c3f6cc"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
|
||||
<div id="outline-container-org9328ee2" class="outline-4">
|
||||
<h4 id="org9328ee2"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
|
||||
<div class="outline-text-4" id="text-3-12-2">
|
||||
<table id="org19169a9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga4599bf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4819,10 +4819,10 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgb768e1e" class="outline-4">
|
||||
<h4 id="orgb768e1e"><span class="section-number-4">3.12.3</span> Compute</h4>
|
||||
<div id="outline-container-org09349e5" class="outline-4">
|
||||
<h4 id="org09349e5"><span class="section-number-4">3.12.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-12-3">
|
||||
<table id="org8d0276e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8578c80" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5048,8 +5048,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org0a3cd8a" class="outline-4">
|
||||
<h4 id="org0a3cd8a"><span class="section-number-4">3.12.4</span> Test</h4>
|
||||
<div id="outline-container-org7d17cac" class="outline-4">
|
||||
<h4 id="org7d17cac"><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>*/
|
||||
@ -5068,7 +5068,7 @@ 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: 2022-02-17 Thu 11:37</p>
|
||||
<p class="date">Created: 2022-02-17 Thu 14:40</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>
|
||||
<!-- 2022-02-17 Thu 11:37 -->
|
||||
<!-- 2022-02-17 Thu 14:40 -->
|
||||
<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="#org4239004">1. Context</a>
|
||||
<li><a href="#orga7db23e">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org372dc16">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd0eefe4">1.1. Data structure</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org774189b">2. Computation</a>
|
||||
<li><a href="#orgbef527e">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgdf78aa3">2.1. Kinetic energy</a>
|
||||
<li><a href="#org1ea7c71">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org908f963">2.1.1. Get</a></li>
|
||||
<li><a href="#org1b6cf15">2.1.2. Provide</a></li>
|
||||
<li><a href="#org9c8f175">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orga98f7e5">2.1.4. Test</a></li>
|
||||
<li><a href="#orgb67c280">2.1.1. Get</a></li>
|
||||
<li><a href="#orgb4835b8">2.1.2. Provide</a></li>
|
||||
<li><a href="#org84e2755">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgfef7318">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org996036f">2.2. Potential energy</a>
|
||||
<li><a href="#orgbffb681">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org6a81061">2.2.1. Get</a></li>
|
||||
<li><a href="#orgaab7cd3">2.2.2. Provide</a></li>
|
||||
<li><a href="#org9cdb21e">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgbcb7a10">2.2.4. Test</a></li>
|
||||
<li><a href="#orgcbc0a50">2.2.1. Get</a></li>
|
||||
<li><a href="#org7bbe104">2.2.2. Provide</a></li>
|
||||
<li><a href="#org03e95df">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org4f47b5b">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org07f8307">2.3. Local energy</a>
|
||||
<li><a href="#orgea8b5de">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgc94ee6f">2.3.1. Get</a></li>
|
||||
<li><a href="#org8d6b1b9">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgf58089a">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orga238e5e">2.3.4. Test</a></li>
|
||||
<li><a href="#orga808cb9">2.3.1. Get</a></li>
|
||||
<li><a href="#org6042d5c">2.3.2. Provide</a></li>
|
||||
<li><a href="#org2f8766e">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org25fbef0">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org37c6b89">2.4. Drift vector</a>
|
||||
<li><a href="#org1c1c01d">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org3efc44d">2.4.1. Get</a></li>
|
||||
<li><a href="#orgfd25c2c">2.4.2. Provide</a></li>
|
||||
<li><a href="#orga90ac36">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org199dd88">2.4.4. Test</a></li>
|
||||
<li><a href="#orga55ada6">2.4.1. Get</a></li>
|
||||
<li><a href="#org7b0b94c">2.4.2. Provide</a></li>
|
||||
<li><a href="#org294e481">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org2a26bd0">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-org4239004" class="outline-2">
|
||||
<h2 id="org4239004"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orga7db23e" class="outline-2">
|
||||
<h2 id="orga7db23e"><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-org372dc16" class="outline-3">
|
||||
<h3 id="org372dc16"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgd0eefe4" class="outline-3">
|
||||
<h3 id="orgd0eefe4"><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-org774189b" class="outline-2">
|
||||
<h2 id="org774189b"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgbef527e" class="outline-2">
|
||||
<h2 id="orgbef527e"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgdf78aa3" class="outline-3">
|
||||
<h3 id="orgdf78aa3"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org1ea7c71" class="outline-3">
|
||||
<h3 id="org1ea7c71"><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-org908f963" class="outline-4">
|
||||
<h4 id="org908f963"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgb67c280" class="outline-4">
|
||||
<h4 id="orgb67c280"><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-org1b6cf15" class="outline-4">
|
||||
<h4 id="org1b6cf15"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgb4835b8" class="outline-4">
|
||||
<h4 id="orgb4835b8"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c8f175" class="outline-4">
|
||||
<h4 id="org9c8f175"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org84e2755" class="outline-4">
|
||||
<h4 id="org84e2755"><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="orgdbef671" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org039a236" 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-orga98f7e5" class="outline-4">
|
||||
<h4 id="orga98f7e5"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgfef7318" class="outline-4">
|
||||
<h4 id="orgfef7318"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org996036f" class="outline-3">
|
||||
<h3 id="org996036f"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-orgbffb681" class="outline-3">
|
||||
<h3 id="orgbffb681"><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-org6a81061" class="outline-4">
|
||||
<h4 id="org6a81061"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgcbc0a50" class="outline-4">
|
||||
<h4 id="orgcbc0a50"><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-orgaab7cd3" class="outline-4">
|
||||
<h4 id="orgaab7cd3"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org7bbe104" class="outline-4">
|
||||
<h4 id="org7bbe104"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9cdb21e" class="outline-4">
|
||||
<h4 id="org9cdb21e"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org03e95df" class="outline-4">
|
||||
<h4 id="org03e95df"><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="org533b583" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org685dc40" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -949,12 +949,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbcb7a10" class="outline-4">
|
||||
<h4 id="orgbcb7a10"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org4f47b5b" class="outline-4">
|
||||
<h4 id="org4f47b5b"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org07f8307" class="outline-3">
|
||||
<h3 id="org07f8307"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-orgea8b5de" class="outline-3">
|
||||
<h3 id="orgea8b5de"><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-orgc94ee6f" class="outline-4">
|
||||
<h4 id="orgc94ee6f"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orga808cb9" class="outline-4">
|
||||
<h4 id="orga808cb9"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_local_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">local_energy</span>);
|
||||
@ -978,14 +978,14 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d6b1b9" class="outline-4">
|
||||
<h4 id="org8d6b1b9"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org6042d5c" class="outline-4">
|
||||
<h4 id="org6042d5c"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf58089a" class="outline-4">
|
||||
<h4 id="orgf58089a"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org2f8766e" class="outline-4">
|
||||
<h4 id="org2f8766e"><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="org77b0409" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgefcdc91" 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-orga238e5e" class="outline-4">
|
||||
<h4 id="orga238e5e"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org25fbef0" class="outline-4">
|
||||
<h4 id="org25fbef0"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org37c6b89" class="outline-3">
|
||||
<h3 id="org37c6b89"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org1c1c01d" class="outline-3">
|
||||
<h3 id="org1c1c01d"><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-org3efc44d" class="outline-4">
|
||||
<h4 id="org3efc44d"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orga55ada6" class="outline-4">
|
||||
<h4 id="orga55ada6"><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-orgfd25c2c" class="outline-4">
|
||||
<h4 id="orgfd25c2c"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org7b0b94c" class="outline-4">
|
||||
<h4 id="org7b0b94c"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga90ac36" class="outline-4">
|
||||
<h4 id="orga90ac36"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org294e481" class="outline-4">
|
||||
<h4 id="org294e481"><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="org05f12e9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2b915ac" 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-org199dd88" class="outline-4">
|
||||
<h4 id="org199dd88"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org2a26bd0" class="outline-4">
|
||||
<h4 id="org2a26bd0"><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: 2022-02-17 Thu 11:37</p>
|
||||
<p class="date">Created: 2022-02-17 Thu 14:40</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>
|
||||
<!-- 2022-02-17 Thu 11:37 -->
|
||||
<!-- 2022-02-17 Thu 14:39 -->
|
||||
<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="#orgc0be8f5">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgaafd533">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org9c0ef70">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgbf6d316">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org08381f3">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org00abcc2">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc0be8f5" class="outline-2">
|
||||
<h2 id="orgc0be8f5"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-orgbf6d316" class="outline-2">
|
||||
<h2 id="orgbf6d316"><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-orgaafd533" class="outline-2">
|
||||
<h2 id="orgaafd533"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org08381f3" class="outline-2">
|
||||
<h2 id="org08381f3"><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-org9c0ef70" class="outline-2">
|
||||
<h2 id="org9c0ef70"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org00abcc2" class="outline-2">
|
||||
<h2 id="org00abcc2"><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: 2022-02-17 Thu 11:37</p>
|
||||
<p class="date">Created: 2022-02-17 Thu 14:39</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>
|
||||
<!-- 2022-02-17 Thu 11:37 -->
|
||||
<!-- 2022-02-17 Thu 14:39 -->
|
||||
<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>
|
||||
@ -311,21 +311,21 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgfe64c90">1. Context</a>
|
||||
<li><a href="#org7fb1834">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org7ff08b4">1.1. Data structure</a></li>
|
||||
<li><a href="#orgff4a79c">1.2. Access functions</a></li>
|
||||
<li><a href="#org6cebbb6">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org7d1a017">1.1. Data structure</a></li>
|
||||
<li><a href="#org064bfe6">1.2. Access functions</a></li>
|
||||
<li><a href="#orgd408ba4">1.3. Initialization functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6484565">2. Computation</a>
|
||||
<li><a href="#orged79fb7">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org0e4ff8c">2.1. Computation of MOs</a>
|
||||
<li><a href="#org9537ddb">2.1. Computation of MOs</a>
|
||||
<ul>
|
||||
<li><a href="#org3c60f09">2.1.1. Get</a></li>
|
||||
<li><a href="#org692a3f1">2.1.2. Provide</a></li>
|
||||
<li><a href="#org2310637">2.1.3. Compute</a></li>
|
||||
<li><a href="#org07dbb4d">2.1.4. Test</a></li>
|
||||
<li><a href="#orgfefb90a">2.1.1. Get</a></li>
|
||||
<li><a href="#org44384a9">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgefcdfb4">2.1.3. Compute</a></li>
|
||||
<li><a href="#org28d8795">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -334,8 +334,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfe64c90" class="outline-2">
|
||||
<h2 id="orgfe64c90"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org7fb1834" class="outline-2">
|
||||
<h2 id="org7fb1834"><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:
|
||||
@ -397,8 +397,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7ff08b4" class="outline-3">
|
||||
<h3 id="org7ff08b4"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org7d1a017" class="outline-3">
|
||||
<h3 id="org7d1a017"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_mo_basis_struct</span> {
|
||||
@ -447,8 +447,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgff4a79c" class="outline-3">
|
||||
<h3 id="orgff4a79c"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org064bfe6" class="outline-3">
|
||||
<h3 id="org064bfe6"><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
|
||||
@ -462,8 +462,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6cebbb6" class="outline-3">
|
||||
<h3 id="org6cebbb6"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgd408ba4" class="outline-3">
|
||||
<h3 id="orgd408ba4"><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
|
||||
@ -484,16 +484,16 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6484565" class="outline-2">
|
||||
<h2 id="org6484565"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orged79fb7" class="outline-2">
|
||||
<h2 id="orged79fb7"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org0e4ff8c" class="outline-3">
|
||||
<h3 id="org0e4ff8c"><span class="section-number-3">2.1</span> Computation of MOs</h3>
|
||||
<div id="outline-container-org9537ddb" class="outline-3">
|
||||
<h3 id="org9537ddb"><span class="section-number-3">2.1</span> Computation of MOs</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
<div id="outline-container-org3c60f09" class="outline-4">
|
||||
<h4 id="org3c60f09"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgfefb90a" class="outline-4">
|
||||
<h4 id="orgfefb90a"><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_mo_basis_vgl</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;">mo_vgl</span>);
|
||||
@ -502,14 +502,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org692a3f1" class="outline-4">
|
||||
<h4 id="org692a3f1"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org44384a9" class="outline-4">
|
||||
<h4 id="org44384a9"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2310637" class="outline-4">
|
||||
<h4 id="org2310637"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-orgefcdfb4" class="outline-4">
|
||||
<h4 id="orgefcdfb4"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgdfdcef1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcff8497" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -628,15 +628,15 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org07dbb4d" class="outline-4">
|
||||
<h4 id="org07dbb4d"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org28d8795" class="outline-4">
|
||||
<h4 id="org28d8795"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-17 Thu 11:37</p>
|
||||
<p class="date">Created: 2022-02-17 Thu 14:39</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>
|
||||
<!-- 2022-02-17 Thu 11:38 -->
|
||||
<!-- 2022-02-17 Thu 14:40 -->
|
||||
<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="#org147e3dd">1. Context</a>
|
||||
<li><a href="#orgd656ee6">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org90209f3">1.1. Data structure</a></li>
|
||||
<li><a href="#orgfe128a0">1.2. Access functions</a></li>
|
||||
<li><a href="#org395ec27">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgbebdd04">1.4. Test</a></li>
|
||||
<li><a href="#org3747e18">1.1. Data structure</a></li>
|
||||
<li><a href="#orgbe06af0">1.2. Access functions</a></li>
|
||||
<li><a href="#orgf0c63c5">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgbfacb9c">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcc8dcc9">2. Computation</a>
|
||||
<li><a href="#org06705fa">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org3991fe9">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org275b694">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org29323b8">2.1.1. Get</a></li>
|
||||
<li><a href="#org4de9a28">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgf82cca8">2.1.3. Test</a></li>
|
||||
<li><a href="#org79e248e">2.1.1. Get</a></li>
|
||||
<li><a href="#orgfce3051">2.1.2. Compute</a></li>
|
||||
<li><a href="#org31d9e81">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8b73a47">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<li><a href="#org074cb93">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org7cf2028">2.2.1. Get</a></li>
|
||||
<li><a href="#org4d6791a">2.2.2. Compute</a></li>
|
||||
<li><a href="#org9af5d4d">2.2.3. Test</a></li>
|
||||
<li><a href="#org26a9d41">2.2.1. Get</a></li>
|
||||
<li><a href="#orgf923686">2.2.2. Compute</a></li>
|
||||
<li><a href="#org09a52c0">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf80cd1a">2.3. Nuclear repulsion energy</a>
|
||||
<li><a href="#orgc58f941">2.3. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org3214295">2.3.1. Get</a></li>
|
||||
<li><a href="#orgafad3dc">2.3.2. Compute</a></li>
|
||||
<li><a href="#org8c97656">2.3.3. Test</a></li>
|
||||
<li><a href="#org6db03cf">2.3.1. Get</a></li>
|
||||
<li><a href="#org8ddd033">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgc1d2b70">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-org147e3dd" class="outline-2">
|
||||
<h2 id="org147e3dd"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgd656ee6" class="outline-2">
|
||||
<h2 id="orgd656ee6"><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-org90209f3" class="outline-3">
|
||||
<h3 id="org90209f3"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org3747e18" class="outline-3">
|
||||
<h3 id="org3747e18"><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-orgfe128a0" class="outline-3">
|
||||
<h3 id="orgfe128a0"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgbe06af0" class="outline-3">
|
||||
<h3 id="orgbe06af0"><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-org395ec27" class="outline-3">
|
||||
<h3 id="org395ec27"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgf0c63c5" class="outline-3">
|
||||
<h3 id="orgf0c63c5"><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-orgbebdd04" class="outline-3">
|
||||
<h3 id="orgbebdd04"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgbfacb9c" class="outline-3">
|
||||
<h3 id="orgbfacb9c"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucl_num</span> = chbrclf_nucl_num;
|
||||
@ -703,8 +703,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcc8dcc9" class="outline-2">
|
||||
<h2 id="orgcc8dcc9"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org06705fa" class="outline-2">
|
||||
<h2 id="org06705fa"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -717,12 +717,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3991fe9" class="outline-3">
|
||||
<h3 id="org3991fe9"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org275b694" class="outline-3">
|
||||
<h3 id="org275b694"><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-org29323b8" class="outline-4">
|
||||
<h4 id="org29323b8"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org79e248e" class="outline-4">
|
||||
<h4 id="org79e248e"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -734,10 +734,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4de9a28" class="outline-4">
|
||||
<h4 id="org4de9a28"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgfce3051" class="outline-4">
|
||||
<h4 id="orgfce3051"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org7fae8c9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org03ce9f1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -815,8 +815,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf82cca8" class="outline-4">
|
||||
<h4 id="orgf82cca8"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org31d9e81" class="outline-4">
|
||||
<h4 id="org31d9e81"><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>*/
|
||||
@ -835,12 +835,12 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8b73a47" class="outline-3">
|
||||
<h3 id="org8b73a47"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org074cb93" class="outline-3">
|
||||
<h3 id="org074cb93"><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-org7cf2028" class="outline-4">
|
||||
<h4 id="org7cf2028"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org26a9d41" class="outline-4">
|
||||
<h4 id="org26a9d41"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -852,10 +852,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4d6791a" class="outline-4">
|
||||
<h4 id="org4d6791a"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf923686" class="outline-4">
|
||||
<h4 id="orgf923686"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgd8fe3c2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org32b5916" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -934,8 +934,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9af5d4d" class="outline-4">
|
||||
<h4 id="org9af5d4d"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org09a52c0" class="outline-4">
|
||||
<h4 id="org09a52c0"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -955,8 +955,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf80cd1a" class="outline-3">
|
||||
<h3 id="orgf80cd1a"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-orgc58f941" class="outline-3">
|
||||
<h3 id="orgc58f941"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
\[
|
||||
@ -965,8 +965,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3214295" class="outline-4">
|
||||
<h4 id="org3214295"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org6db03cf" class="outline-4">
|
||||
<h4 id="org6db03cf"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_nucleus_repulsion</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">energy</span>);
|
||||
@ -975,10 +975,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgafad3dc" class="outline-4">
|
||||
<h4 id="orgafad3dc"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org8ddd033" class="outline-4">
|
||||
<h4 id="org8ddd033"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org9a0e79d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb87157a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1068,8 +1068,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c97656" class="outline-4">
|
||||
<h4 id="org8c97656"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgc1d2b70" class="outline-4">
|
||||
<h4 id="orgc1d2b70"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -1089,7 +1089,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-17 Thu 11:38</p>
|
||||
<p class="date">Created: 2022-02-17 Thu 14:40</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>
|
||||
<!-- 2022-02-17 Thu 11:37 -->
|
||||
<!-- 2022-02-17 Thu 14:39 -->
|
||||
<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="#org0952deb">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orga2b8ced">2. Precision</a></li>
|
||||
<li><a href="#org2183e13">3. Range</a></li>
|
||||
<li><a href="#org6103cef">4. Helper functions</a></li>
|
||||
<li><a href="#org5efad00">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orge1da9c3">2. Precision</a></li>
|
||||
<li><a href="#orgcc561db">3. Range</a></li>
|
||||
<li><a href="#org4a5be55">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0952deb" class="outline-2">
|
||||
<h2 id="org0952deb"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org5efad00" class="outline-2">
|
||||
<h2 id="org5efad00"><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="org7305da1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgaca0c86" 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-orga2b8ced" class="outline-2">
|
||||
<h2 id="orga2b8ced"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orge1da9c3" class="outline-2">
|
||||
<h2 id="orge1da9c3"><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-org2183e13" class="outline-2">
|
||||
<h2 id="org2183e13"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orgcc561db" class="outline-2">
|
||||
<h2 id="orgcc561db"><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-org6103cef" class="outline-2">
|
||||
<h2 id="org6103cef"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org4a5be55" class="outline-2">
|
||||
<h2 id="org4a5be55"><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: 2022-02-17 Thu 11:37</p>
|
||||
<p class="date">Created: 2022-02-17 Thu 14:39</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>
|
||||
<!-- 2022-02-17 Thu 11:38 -->
|
||||
<!-- 2022-02-17 Thu 14:40 -->
|
||||
<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="#orgc42b868">1. Context</a>
|
||||
<li><a href="#org967bf45">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgecb4044">1.1. Data structure</a></li>
|
||||
<li><a href="#org1556450">1.2. Access functions</a>
|
||||
<li><a href="#orgcdab190">1.1. Data structure</a></li>
|
||||
<li><a href="#org7faaeb9">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org93f1917">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org1a34acd">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org5a5406a">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgd4d7f01">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfb12b06">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org59d47df">1.4. Test</a></li>
|
||||
<li><a href="#orge78f8a7">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org5b37587">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc42b868" class="outline-2">
|
||||
<h2 id="orgc42b868"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org967bf45" class="outline-2">
|
||||
<h2 id="org967bf45"><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-orgecb4044" class="outline-3">
|
||||
<h3 id="orgecb4044"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgcdab190" class="outline-3">
|
||||
<h3 id="orgcdab190"><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-org1556450" class="outline-3">
|
||||
<h3 id="org1556450"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org7faaeb9" class="outline-3">
|
||||
<h3 id="org7faaeb9"><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-org93f1917" class="outline-4">
|
||||
<h4 id="org93f1917"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org5a5406a" class="outline-4">
|
||||
<h4 id="org5a5406a"><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-org1a34acd" class="outline-4">
|
||||
<h4 id="org1a34acd"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-orgd4d7f01" class="outline-4">
|
||||
<h4 id="orgd4d7f01"><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-orgfb12b06" class="outline-3">
|
||||
<h3 id="orgfb12b06"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orge78f8a7" class="outline-3">
|
||||
<h3 id="orge78f8a7"><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
|
||||
@ -616,8 +616,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org59d47df" class="outline-3">
|
||||
<h3 id="org59d47df"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org5b37587" class="outline-3">
|
||||
<h3 id="org5b37587"><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>*/
|
||||
@ -676,7 +676,7 @@ 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: 2022-02-17 Thu 11:38</p>
|
||||
<p class="date">Created: 2022-02-17 Thu 14:40</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>
|
||||
<!-- 2022-02-17 Thu 11:37 -->
|
||||
<!-- 2022-02-17 Thu 14:40 -->
|
||||
<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="#orga147285">1. Headers</a></li>
|
||||
<li><a href="#org1c242eb">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#orgb6043b3">1. Headers</a></li>
|
||||
<li><a href="#org78b408a">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org50d6820">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#org6cf6e8c">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgc50e8d2">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org0b5d90d">2.1.2. C header</a></li>
|
||||
<li><a href="#orgc22abe4">2.1.3. C source</a></li>
|
||||
<li><a href="#orgf26c8d3">2.1.4. Performance</a></li>
|
||||
<li><a href="#org1570a70">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org5128998">2.1.2. C header</a></li>
|
||||
<li><a href="#org5a4825e">2.1.3. C source</a></li>
|
||||
<li><a href="#org5338483">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6907d20">3. Woodbury 2x2</a>
|
||||
<li><a href="#org2f8c25d">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#orga57f644">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#orgdbe4fd3">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org2764374">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org8e32702">3.1.2. C header</a></li>
|
||||
<li><a href="#org514a230">3.1.3. C source</a></li>
|
||||
<li><a href="#org48a8359">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgbe7d4e0">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org4b5d666">3.1.2. C header</a></li>
|
||||
<li><a href="#org11b464f">3.1.3. C source</a></li>
|
||||
<li><a href="#org9f51ebf">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5b4af5b">4. Woodbury 3x3</a>
|
||||
<li><a href="#orgcdd8de4">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org2b830e9">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#orgea372e0">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org2355ebb">4.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb6ca07f">4.1.2. C header</a></li>
|
||||
<li><a href="#orgf443c60">4.1.3. C source</a></li>
|
||||
<li><a href="#org606eda2">4.1.4. Performance…</a></li>
|
||||
<li><a href="#org72f4d69">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org740f9a3">4.1.2. C header</a></li>
|
||||
<li><a href="#org0c25e3d">4.1.3. C source</a></li>
|
||||
<li><a href="#org59ee107">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgadf39a5">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#orge22aeb1">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org973b836">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#org2103289">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org262f597">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org6bf13e4">5.1.2. C header</a></li>
|
||||
<li><a href="#org4607511">5.1.3. C source</a></li>
|
||||
<li><a href="#orgebb37d9">5.1.4. Performance…</a></li>
|
||||
<li><a href="#orge7146ba">5.1.1. Requirements</a></li>
|
||||
<li><a href="#orga82b25b">5.1.2. C header</a></li>
|
||||
<li><a href="#org12ea880">5.1.3. C source</a></li>
|
||||
<li><a href="#org88c06ec">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org77dea55">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#org64d364b">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org367f88b">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#orge05fca0">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#org0714370">6.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc8342a7">6.1.2. C header</a></li>
|
||||
<li><a href="#orgc72bad0">6.1.3. C source</a></li>
|
||||
<li><a href="#org886b215">6.1.4. Performance…</a></li>
|
||||
<li><a href="#orgd1d0451">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org09139bb">6.1.2. C header</a></li>
|
||||
<li><a href="#org23ec863">6.1.3. C source</a></li>
|
||||
<li><a href="#orgc1b8c31">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc2ab4be">7. Helper Functions</a>
|
||||
<li><a href="#org81ec21e">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#org567903f">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#org8c60375">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf1ff00e">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org9fcf5ca">7.1.2. C header</a></li>
|
||||
<li><a href="#orgaaafca4">7.1.3. C source</a></li>
|
||||
<li><a href="#org619deaa">7.1.4. Performance</a></li>
|
||||
<li><a href="#orgb8d1563">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org11b1489">7.1.2. C header</a></li>
|
||||
<li><a href="#orgd10f3e4">7.1.3. C source</a></li>
|
||||
<li><a href="#org67b2ddb">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org24470cf">8. End of files</a></li>
|
||||
<li><a href="#orge1a7ebc">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga147285" class="outline-2">
|
||||
<h2 id="orga147285"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-orgb6043b3" class="outline-2">
|
||||
<h2 id="orgb6043b3"><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-org1c242eb" class="outline-2">
|
||||
<h2 id="org1c242eb"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org78b408a" class="outline-2">
|
||||
<h2 id="org78b408a"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org50d6820" class="outline-3">
|
||||
<h3 id="org50d6820"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-org6cf6e8c" class="outline-3">
|
||||
<h3 id="org6cf6e8c"><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="orga2b2223" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4198abb" 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-orgc50e8d2" class="outline-4">
|
||||
<h4 id="orgc50e8d2"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org1570a70" class="outline-4">
|
||||
<h4 id="org1570a70"><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-org0b5d90d" class="outline-4">
|
||||
<h4 id="org0b5d90d"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org5128998" class="outline-4">
|
||||
<h4 id="org5128998"><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-orgc22abe4" class="outline-4">
|
||||
<h4 id="orgc22abe4"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-org5a4825e" class="outline-4">
|
||||
<h4 id="org5a4825e"><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-orgf26c8d3" class="outline-4">
|
||||
<h4 id="orgf26c8d3"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org5338483" class="outline-4">
|
||||
<h4 id="org5338483"><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-org6907d20" class="outline-2">
|
||||
<h2 id="org6907d20"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org2f8c25d" class="outline-2">
|
||||
<h2 id="org2f8c25d"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orga57f644" class="outline-3">
|
||||
<h3 id="orga57f644"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-orgdbe4fd3" class="outline-3">
|
||||
<h3 id="orgdbe4fd3"><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="orgd85f5f7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgda832cc" 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-org2764374" class="outline-4">
|
||||
<h4 id="org2764374"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgbe7d4e0" class="outline-4">
|
||||
<h4 id="orgbe7d4e0"><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-org8e32702" class="outline-4">
|
||||
<h4 id="org8e32702"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org4b5d666" class="outline-4">
|
||||
<h4 id="org4b5d666"><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-org514a230" class="outline-4">
|
||||
<h4 id="org514a230"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-org11b464f" class="outline-4">
|
||||
<h4 id="org11b464f"><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-org48a8359" class="outline-4">
|
||||
<h4 id="org48a8359"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org9f51ebf" class="outline-4">
|
||||
<h4 id="org9f51ebf"><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-org5b4af5b" class="outline-2">
|
||||
<h2 id="org5b4af5b"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-orgcdd8de4" class="outline-2">
|
||||
<h2 id="orgcdd8de4"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org2b830e9" class="outline-3">
|
||||
<h3 id="org2b830e9"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-orgea372e0" class="outline-3">
|
||||
<h3 id="orgea372e0"><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="orgc99e119" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgadd4cb4" 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-org2355ebb" class="outline-4">
|
||||
<h4 id="org2355ebb"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org72f4d69" class="outline-4">
|
||||
<h4 id="org72f4d69"><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-orgb6ca07f" class="outline-4">
|
||||
<h4 id="orgb6ca07f"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org740f9a3" class="outline-4">
|
||||
<h4 id="org740f9a3"><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-orgf443c60" class="outline-4">
|
||||
<h4 id="orgf443c60"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-org0c25e3d" class="outline-4">
|
||||
<h4 id="org0c25e3d"><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-org606eda2" class="outline-4">
|
||||
<h4 id="org606eda2"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org59ee107" class="outline-4">
|
||||
<h4 id="org59ee107"><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-orgadf39a5" class="outline-2">
|
||||
<h2 id="orgadf39a5"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-orge22aeb1" class="outline-2">
|
||||
<h2 id="orge22aeb1"><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-org973b836" class="outline-3">
|
||||
<h3 id="org973b836"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-org2103289" class="outline-3">
|
||||
<h3 id="org2103289"><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="org559a30d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org74dfa14" 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-org262f597" class="outline-4">
|
||||
<h4 id="org262f597"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orge7146ba" class="outline-4">
|
||||
<h4 id="orge7146ba"><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-org6bf13e4" class="outline-4">
|
||||
<h4 id="org6bf13e4"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-orga82b25b" class="outline-4">
|
||||
<h4 id="orga82b25b"><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-org4607511" class="outline-4">
|
||||
<h4 id="org4607511"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-org12ea880" class="outline-4">
|
||||
<h4 id="org12ea880"><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-orgebb37d9" class="outline-4">
|
||||
<h4 id="orgebb37d9"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org88c06ec" class="outline-4">
|
||||
<h4 id="org88c06ec"><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-org77dea55" class="outline-2">
|
||||
<h2 id="org77dea55"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-org64d364b" class="outline-2">
|
||||
<h2 id="org64d364b"><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-org367f88b" class="outline-3">
|
||||
<h3 id="org367f88b"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-orge05fca0" class="outline-3">
|
||||
<h3 id="orge05fca0"><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="org94d33a6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge65da6c" 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-org0714370" class="outline-4">
|
||||
<h4 id="org0714370"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgd1d0451" class="outline-4">
|
||||
<h4 id="orgd1d0451"><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-orgc8342a7" class="outline-4">
|
||||
<h4 id="orgc8342a7"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-org09139bb" class="outline-4">
|
||||
<h4 id="org09139bb"><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-orgc72bad0" class="outline-4">
|
||||
<h4 id="orgc72bad0"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-org23ec863" class="outline-4">
|
||||
<h4 id="org23ec863"><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-org886b215" class="outline-4">
|
||||
<h4 id="org886b215"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgc1b8c31" class="outline-4">
|
||||
<h4 id="orgc1b8c31"><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-orgc2ab4be" class="outline-2">
|
||||
<h2 id="orgc2ab4be"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-org81ec21e" class="outline-2">
|
||||
<h2 id="org81ec21e"><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-org567903f" class="outline-3">
|
||||
<h3 id="org567903f"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-org8c60375" class="outline-3">
|
||||
<h3 id="org8c60375"><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="org76d0f67" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org27152c8" 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-orgf1ff00e" class="outline-4">
|
||||
<h4 id="orgf1ff00e"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgb8d1563" class="outline-4">
|
||||
<h4 id="orgb8d1563"><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-org9fcf5ca" class="outline-4">
|
||||
<h4 id="org9fcf5ca"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-org11b1489" class="outline-4">
|
||||
<h4 id="org11b1489"><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-orgaaafca4" class="outline-4">
|
||||
<h4 id="orgaaafca4"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgd10f3e4" class="outline-4">
|
||||
<h4 id="orgd10f3e4"><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-org619deaa" class="outline-4">
|
||||
<h4 id="org619deaa"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org67b2ddb" class="outline-4">
|
||||
<h4 id="org67b2ddb"><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-org24470cf" class="outline-2">
|
||||
<h2 id="org24470cf"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-orge1a7ebc" class="outline-2">
|
||||
<h2 id="orge1a7ebc"><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: 2022-02-17 Thu 11:37</p>
|
||||
<p class="date">Created: 2022-02-17 Thu 14:40</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>
|
||||
<!-- 2022-02-17 Thu 11:38 -->
|
||||
<!-- 2022-02-17 Thu 14:40 -->
|
||||
<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="#org4707e29">1. CHBrClF</a>
|
||||
<li><a href="#orgca0ac42">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org2d37a1b">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org4259514">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org94bf148">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org0069359">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org7366380">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org3af9530">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orga7b8a92">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org2efe12d">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd65da64">2. N2</a>
|
||||
<li><a href="#org65da7a6">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org03bf744">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org8817a8d">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org448e169">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#orge276a9a">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgd217da9">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org5bdc5a1">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4707e29" class="outline-2">
|
||||
<h2 id="org4707e29"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-orgca0ac42" class="outline-2">
|
||||
<h2 id="orgca0ac42"><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-org2d37a1b" class="outline-3">
|
||||
<h3 id="org2d37a1b"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org7366380" class="outline-3">
|
||||
<h3 id="org7366380"><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-org4259514" class="outline-3">
|
||||
<h3 id="org4259514"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org3af9530" class="outline-3">
|
||||
<h3 id="org3af9530"><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-org94bf148" class="outline-3">
|
||||
<h3 id="org94bf148"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orga7b8a92" class="outline-3">
|
||||
<h3 id="orga7b8a92"><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-org0069359" class="outline-3">
|
||||
<h3 id="org0069359"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org2efe12d" class="outline-3">
|
||||
<h3 id="org2efe12d"><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-orgd65da64" class="outline-2">
|
||||
<h2 id="orgd65da64"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org65da7a6" class="outline-2">
|
||||
<h2 id="org65da7a6"><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-org03bf744" class="outline-3">
|
||||
<h3 id="org03bf744"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orge276a9a" class="outline-3">
|
||||
<h3 id="orge276a9a"><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-org8817a8d" class="outline-3">
|
||||
<h3 id="org8817a8d"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgd217da9" class="outline-3">
|
||||
<h3 id="orgd217da9"><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-org448e169" class="outline-3">
|
||||
<h3 id="org448e169"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org5bdc5a1" class="outline-3">
|
||||
<h3 id="org5bdc5a1"><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: 2022-02-17 Thu 11:38</p>
|
||||
<p class="date">Created: 2022-02-17 Thu 14:40</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>
|
||||
<!-- 2022-02-17 Thu 11:37 -->
|
||||
<!-- 2022-02-17 Thu 14:39 -->
|
||||
<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="#org4d9e923">1. Local functions</a>
|
||||
<li><a href="#org11b246c">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgf3b253f">1.1. Open file</a></li>
|
||||
<li><a href="#org886b7c7">1.2. Electron</a></li>
|
||||
<li><a href="#org1168308">1.3. Nucleus</a>
|
||||
<li><a href="#org17976c8">1.1. Open file</a></li>
|
||||
<li><a href="#orgb897572">1.2. Electron</a></li>
|
||||
<li><a href="#org6fd43eb">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#orgb8b1057">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgab69fc4">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org8a5a2dc">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org5720f4b">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org396e81a">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgee94d9b">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge8f9134">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org49f36b3">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org99c6d7c">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org8b0c6b3">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org23162ca">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orga399dc9">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org0fbe50a">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgc211d6f">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org9670798">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgee3100d">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org5927872">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org2172ebf">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgb614d61">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org609f6f6">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org29f5759">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgab1cff7">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org4780061">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orga2cf2d9">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgc0ce853">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org6ff646a">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org9a4fcbb">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orge1da569">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org21b96e2">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org0405752">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org007885a">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgd4c9ef1">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org0116b6a">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org1963d21">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org65f5be4">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org41c4ba8">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3b3b781">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orgf2fad26">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org44f5d84">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org4987ab5">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#orge5f6f2b">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgf47ccec">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4b46184">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org0db469e">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5ee75d7">2. Read everything</a></li>
|
||||
<li><a href="#org9fa6b2b">3. Test</a>
|
||||
<li><a href="#org8aef395">2. Read everything</a></li>
|
||||
<li><a href="#org8dc63c1">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#orgcae8be4">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org59daa29">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org6aaa513">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org85d26cc">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org66c9642">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgfb407e4">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org49be3d3">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgf8f9806">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-org4d9e923" class="outline-2">
|
||||
<h2 id="org4d9e923"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org11b246c" class="outline-2">
|
||||
<h2 id="org11b246c"><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-orgf3b253f" class="outline-3">
|
||||
<h3 id="orgf3b253f"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org17976c8" class="outline-3">
|
||||
<h3 id="org17976c8"><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-org886b7c7" class="outline-3">
|
||||
<h3 id="org886b7c7"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-orgb897572" class="outline-3">
|
||||
<h3 id="orgb897572"><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-org1168308" class="outline-3">
|
||||
<h3 id="org1168308"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org6fd43eb" class="outline-3">
|
||||
<h3 id="org6fd43eb"><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-orgb8b1057" class="outline-4">
|
||||
<h4 id="orgb8b1057"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org5720f4b" class="outline-4">
|
||||
<h4 id="org5720f4b"><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-orgab69fc4" class="outline-4">
|
||||
<h4 id="orgab69fc4"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org396e81a" class="outline-4">
|
||||
<h4 id="org396e81a"><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-org8a5a2dc" class="outline-4">
|
||||
<h4 id="org8a5a2dc"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-orgee94d9b" class="outline-4">
|
||||
<h4 id="orgee94d9b"><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-orge8f9134" class="outline-3">
|
||||
<h3 id="orge8f9134"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org49f36b3" class="outline-3">
|
||||
<h3 id="org49f36b3"><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-org99c6d7c" class="outline-4">
|
||||
<h4 id="org99c6d7c"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org4780061" class="outline-4">
|
||||
<h4 id="org4780061"><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-org8b0c6b3" class="outline-4">
|
||||
<h4 id="org8b0c6b3"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-orga2cf2d9" class="outline-4">
|
||||
<h4 id="orga2cf2d9"><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-org23162ca" class="outline-4">
|
||||
<h4 id="org23162ca"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-orgc0ce853" class="outline-4">
|
||||
<h4 id="orgc0ce853"><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-orga399dc9" class="outline-4">
|
||||
<h4 id="orga399dc9"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org6ff646a" class="outline-4">
|
||||
<h4 id="org6ff646a"><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-org0fbe50a" class="outline-4">
|
||||
<h4 id="org0fbe50a"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org9a4fcbb" class="outline-4">
|
||||
<h4 id="org9a4fcbb"><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-orgc211d6f" class="outline-4">
|
||||
<h4 id="orgc211d6f"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-orge1da569" class="outline-4">
|
||||
<h4 id="orge1da569"><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-org9670798" class="outline-4">
|
||||
<h4 id="org9670798"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org21b96e2" class="outline-4">
|
||||
<h4 id="org21b96e2"><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-orgee3100d" class="outline-4">
|
||||
<h4 id="orgee3100d"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org0405752" class="outline-4">
|
||||
<h4 id="org0405752"><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-org5927872" class="outline-4">
|
||||
<h4 id="org5927872"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org007885a" class="outline-4">
|
||||
<h4 id="org007885a"><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-org2172ebf" class="outline-4">
|
||||
<h4 id="org2172ebf"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orgd4c9ef1" class="outline-4">
|
||||
<h4 id="orgd4c9ef1"><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-orgb614d61" class="outline-4">
|
||||
<h4 id="orgb614d61"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org0116b6a" class="outline-4">
|
||||
<h4 id="org0116b6a"><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-org609f6f6" class="outline-4">
|
||||
<h4 id="org609f6f6"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org1963d21" class="outline-4">
|
||||
<h4 id="org1963d21"><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-org29f5759" class="outline-4">
|
||||
<h4 id="org29f5759"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org65f5be4" class="outline-4">
|
||||
<h4 id="org65f5be4"><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-orgab1cff7" class="outline-4">
|
||||
<h4 id="orgab1cff7"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org41c4ba8" class="outline-4">
|
||||
<h4 id="org41c4ba8"><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-org3b3b781" class="outline-3">
|
||||
<h3 id="org3b3b781"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgf2fad26" class="outline-3">
|
||||
<h3 id="orgf2fad26"><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-org44f5d84" class="outline-4">
|
||||
<h4 id="org44f5d84"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-orge5f6f2b" class="outline-4">
|
||||
<h4 id="orge5f6f2b"><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-org4987ab5" class="outline-4">
|
||||
<h4 id="org4987ab5"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-orgf47ccec" class="outline-4">
|
||||
<h4 id="orgf47ccec"><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-org4b46184" class="outline-3">
|
||||
<h3 id="org4b46184"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org0db469e" class="outline-3">
|
||||
<h3 id="org0db469e"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org5ee75d7" class="outline-2">
|
||||
<h2 id="org5ee75d7"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org8aef395" class="outline-2">
|
||||
<h2 id="org8aef395"><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>
|
||||
@ -1566,8 +1566,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9fa6b2b" class="outline-2">
|
||||
<h2 id="org9fa6b2b"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org8dc63c1" class="outline-2">
|
||||
<h2 id="org8dc63c1"><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
|
||||
@ -1601,8 +1601,8 @@ rc = qmckl_trexio_read(context, fname);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcae8be4" class="outline-4">
|
||||
<h4 id="orgcae8be4"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org66c9642" class="outline-4">
|
||||
<h4 id="org66c9642"><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>);
|
||||
@ -1620,8 +1620,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org59daa29" class="outline-4">
|
||||
<h4 id="org59daa29"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-orgfb407e4" class="outline-4">
|
||||
<h4 id="orgfb407e4"><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>);
|
||||
@ -1661,8 +1661,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6aaa513" class="outline-4">
|
||||
<h4 id="org6aaa513"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org49be3d3" class="outline-4">
|
||||
<h4 id="org49be3d3"><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>);
|
||||
@ -1770,8 +1770,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org85d26cc" class="outline-4">
|
||||
<h4 id="org85d26cc"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-orgf8f9806" class="outline-4">
|
||||
<h4 id="orgf8f9806"><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>);
|
||||
@ -1801,7 +1801,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-17 Thu 11:37</p>
|
||||
<p class="date">Created: 2022-02-17 Thu 14:39</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>
|
||||
<!-- 2022-02-17 Thu 11:37 -->
|
||||
<!-- 2022-02-17 Thu 14:40 -->
|
||||
<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="#org198c728">1. Verificarlo probes</a>
|
||||
<li><a href="#orgb4aa6c6">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orgbb54e80">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org21c1222">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org28c02cd">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org8d5475d">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orge04dc94">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org04eebd9">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org36f1101">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgeccc9c4">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org26ea090">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org3e6f383">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="#org279f502">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org65e927c">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org198c728" class="outline-2">
|
||||
<h2 id="org198c728"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-orgb4aa6c6" class="outline-2">
|
||||
<h2 id="orgb4aa6c6"><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-orgbb54e80" class="outline-3">
|
||||
<h3 id="orgbb54e80"><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-org04eebd9" class="outline-3">
|
||||
<h3 id="org04eebd9"><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-org21c1222" class="outline-3">
|
||||
<h3 id="org21c1222"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org36f1101" class="outline-3">
|
||||
<h3 id="org36f1101"><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-org28c02cd" class="outline-3">
|
||||
<h3 id="org28c02cd"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-orgeccc9c4" class="outline-3">
|
||||
<h3 id="orgeccc9c4"><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-org8d5475d" class="outline-3">
|
||||
<h3 id="org8d5475d"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org26ea090" class="outline-3">
|
||||
<h3 id="org26ea090"><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-orge04dc94" class="outline-3">
|
||||
<h3 id="orge04dc94"><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-org3e6f383" class="outline-3">
|
||||
<h3 id="org3e6f383"><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-org279f502" class="outline-2">
|
||||
<h2 id="org279f502"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org65e927c" class="outline-2">
|
||||
<h2 id="org65e927c"><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: 2022-02-17 Thu 11:37</p>
|
||||
<p class="date">Created: 2022-02-17 Thu 14:40</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