mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-11-03 20:54:09 +01:00
Deploying to gh-pages from @ TREX-CoE/qmckl@5c5c13f5b3 🚀
This commit is contained in:
scemama
parent
482f697fbc
commit
7f44d2ae07
@ -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>
|
||||
<!-- 2022-04-20 Wed 13:57 -->
|
||||
<!-- 2022-04-20 Wed 14:17 -->
|
||||
<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: 2022-04-20 Wed 13:57</p>
|
||||
<p class="date">Created: 2022-04-20 Wed 14:17</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>
|
||||
<!-- 2022-04-20 Wed 13:58 -->
|
||||
<!-- 2022-04-20 Wed 14:17 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Code examples</title>
|
||||
@ -311,14 +311,14 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org0b426f9">1. Checking errors</a></li>
|
||||
<li><a href="#org6400768">2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#orgb4fbee8">1. Checking errors</a></li>
|
||||
<li><a href="#org9cc023d">2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0b426f9" class="outline-2">
|
||||
<h2 id="org0b426f9"><span class="section-number-2">1</span> Checking errors</h2>
|
||||
<div id="outline-container-orgb4fbee8" class="outline-2">
|
||||
<h2 id="orgb4fbee8"><span class="section-number-2">1</span> Checking errors</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
All QMCkl functions return an error code. A convenient way to handle
|
||||
@ -327,7 +327,7 @@ error in text format and exits the program.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90" id="org055c978"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="org94d05d2"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span>(qmckl_exit_code), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rc</span>
|
||||
@ -345,8 +345,8 @@ error in text format and exits the program.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6400768" class="outline-2">
|
||||
<h2 id="org6400768"><span class="section-number-2">2</span> Computing an atomic orbital on a grid</h2>
|
||||
<div id="outline-container-org9cc023d" class="outline-2">
|
||||
<h2 id="org9cc023d"><span class="section-number-2">2</span> Computing an atomic orbital on a grid</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The following program, in Fortran, computes the values of an atomic
|
||||
@ -564,7 +564,7 @@ We finally print the value of the AO:
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-04-20 Wed 13:58</p>
|
||||
<p class="date">Created: 2022-04-20 Wed 14:17</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>
|
||||
<!-- 2022-04-20 Wed 13:57 -->
|
||||
<!-- 2022-04-20 Wed 14:17 -->
|
||||
<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="#org70be72e">1. Installing QMCkl</a>
|
||||
<li><a href="#org18af6a8">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#orgd7cd0e5">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org9d94725">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org32f819c">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#orgb249370">1.2. Installing from the source repository (for developers)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3ba01ce">2. Using QMCkl</a></li>
|
||||
<li><a href="#org5ca8b79">3. Developing in QMCkl</a>
|
||||
<li><a href="#org928855c">2. Using QMCkl</a></li>
|
||||
<li><a href="#org5b0c685">3. Developing in QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org231c7ff">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgfa951f7">3.2. Source code editing</a></li>
|
||||
<li><a href="#orgdac5913">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#orgd6cef50">3.4. Coding rules</a></li>
|
||||
<li><a href="#org9e94a0f">3.5. Design of the library</a></li>
|
||||
<li><a href="#orgdf442b7">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org54d85b6">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org0dcb92f">3.8. Global state</a></li>
|
||||
<li><a href="#org10dfebe">3.9. Headers</a></li>
|
||||
<li><a href="#orgd36107a">3.10. Low-level functions</a></li>
|
||||
<li><a href="#orgc5b8efc">3.11. High-level functions</a></li>
|
||||
<li><a href="#org9b727c1">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org250cf2e">3.13. Algorithms</a></li>
|
||||
<li><a href="#org52384d4">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgdb9c197">3.2. Source code editing</a></li>
|
||||
<li><a href="#org674c5e2">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#orgb3cade7">3.4. Coding rules</a></li>
|
||||
<li><a href="#orgcd5bfcd">3.5. Design of the library</a></li>
|
||||
<li><a href="#org25e2660">3.6. Naming conventions</a></li>
|
||||
<li><a href="#orgb5094d9">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org86ca643">3.8. Global state</a></li>
|
||||
<li><a href="#orge9303af">3.9. Headers</a></li>
|
||||
<li><a href="#orgd7fb88f">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org1527052">3.11. High-level functions</a></li>
|
||||
<li><a href="#orge6f4552">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org80563bf">3.13. Algorithms</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org70be72e" class="outline-2">
|
||||
<h2 id="org70be72e"><span class="section-number-2">1</span> Installing QMCkl</h2>
|
||||
<div id="outline-container-org18af6a8" class="outline-2">
|
||||
<h2 id="org18af6a8"><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-orgd7cd0e5" class="outline-3">
|
||||
<h3 id="orgd7cd0e5"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
|
||||
<div id="outline-container-org32f819c" class="outline-3">
|
||||
<h3 id="org32f819c"><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-org9d94725" class="outline-3">
|
||||
<h3 id="org9d94725"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
|
||||
<div id="outline-container-orgb249370" class="outline-3">
|
||||
<h3 id="orgb249370"><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-org3ba01ce" class="outline-2">
|
||||
<h2 id="org3ba01ce"><span class="section-number-2">2</span> Using QMCkl</h2>
|
||||
<div id="outline-container-org928855c" class="outline-2">
|
||||
<h2 id="org928855c"><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-org5ca8b79" class="outline-2">
|
||||
<h2 id="org5ca8b79"><span class="section-number-2">3</span> Developing in QMCkl</h2>
|
||||
<div id="outline-container-org5b0c685" class="outline-2">
|
||||
<h2 id="org5b0c685"><span class="section-number-2">3</span> Developing in QMCkl</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org231c7ff" class="outline-3">
|
||||
<h3 id="org231c7ff"><span class="section-number-3">3.1</span> Literate programming</h3>
|
||||
<div id="outline-container-org52384d4" class="outline-3">
|
||||
<h3 id="org52384d4"><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-orgfa951f7" class="outline-3">
|
||||
<h3 id="orgfa951f7"><span class="section-number-3">3.2</span> Source code editing</h3>
|
||||
<div id="outline-container-orgdb9c197" class="outline-3">
|
||||
<h3 id="orgdb9c197"><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-orgdac5913" class="outline-3">
|
||||
<h3 id="orgdac5913"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
|
||||
<div id="outline-container-org674c5e2" class="outline-3">
|
||||
<h3 id="org674c5e2"><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-orgd6cef50" class="outline-3">
|
||||
<h3 id="orgd6cef50"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-orgb3cade7" class="outline-3">
|
||||
<h3 id="orgb3cade7"><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-org9e94a0f" class="outline-3">
|
||||
<h3 id="org9e94a0f"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-orgcd5bfcd" class="outline-3">
|
||||
<h3 id="orgcd5bfcd"><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-orgdf442b7" class="outline-3">
|
||||
<h3 id="orgdf442b7"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org25e2660" class="outline-3">
|
||||
<h3 id="org25e2660"><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-org54d85b6" class="outline-3">
|
||||
<h3 id="org54d85b6"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-orgb5094d9" class="outline-3">
|
||||
<h3 id="orgb5094d9"><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-org0dcb92f" class="outline-3">
|
||||
<h3 id="org0dcb92f"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org86ca643" class="outline-3">
|
||||
<h3 id="org86ca643"><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="org23d2ca1">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="orgb7d4452">=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-org10dfebe" class="outline-3">
|
||||
<h3 id="org10dfebe"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-orge9303af" class="outline-3">
|
||||
<h3 id="orge9303af"><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-orgd36107a" class="outline-3">
|
||||
<h3 id="orgd36107a"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-orgd7fb88f" class="outline-3">
|
||||
<h3 id="orgd7fb88f"><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="#org23d2ca1"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#orgb7d4452"><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-orgc5b8efc" class="outline-3">
|
||||
<h3 id="orgc5b8efc"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org1527052" class="outline-3">
|
||||
<h3 id="org1527052"><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-org9b727c1" class="outline-3">
|
||||
<h3 id="org9b727c1"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-orge6f4552" class="outline-3">
|
||||
<h3 id="orge6f4552"><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="#org23d2ca1"><code>context</code></a> variable.
|
||||
specified in the <a href="#orgb7d4452"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -896,8 +896,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org250cf2e" class="outline-3">
|
||||
<h3 id="org250cf2e"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org80563bf" class="outline-3">
|
||||
<h3 id="org80563bf"><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: 2022-04-20 Wed 13:57</p>
|
||||
<p class="date">Created: 2022-04-20 Wed 14:17</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
176
qmckl_ao.html
176
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>
|
||||
<!-- 2022-04-20 Wed 13:58 -->
|
||||
<!-- 2022-04-20 Wed 14:17 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Atomic Orbitals</title>
|
||||
@ -333,60 +333,60 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgf81a04c">1. Introduction</a></li>
|
||||
<li><a href="#orgd9e5fb2">2. Context</a>
|
||||
<li><a href="#org267d47b">1. Introduction</a></li>
|
||||
<li><a href="#org80386cb">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orge58371c">2.1. Constant data</a>
|
||||
<li><a href="#orgfd81a0c">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org563a374">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org2d0d220">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org29383d1">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org0f39f7f">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org2945c98">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org0fe2e85">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0ac7707">2.1.2. Access functions</a>
|
||||
<li><a href="#org7768e26">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgb3d5fa0">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org0d4e6cb">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orga2ec40b">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org3846f5d">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0ffbab8">2.2. Computed data</a>
|
||||
<li><a href="#org1c180ea">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#orgbebe95d">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org0aebae1">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org17919fe">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org8f4f850">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org56d2931">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgd4ba6ec">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd3b42b4">3. Radial part</a>
|
||||
<li><a href="#orge70ce0a">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org4880055">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgeecde1c">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org9bccf32">3.3. Computation of shells</a></li>
|
||||
<li><a href="#orgc4b5ee9">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org748b7e7">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org9c51ab1">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org109295e">4. Polynomial part</a>
|
||||
<li><a href="#org5692d05">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org522c253">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgbd503d2">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org7bcd8b9">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgbb6f667">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf7a7eb5">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#orgd47e97c">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org5341c26">5.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgf20b777">5.2. HPC version</a></li>
|
||||
<li><a href="#org5447e55">5.3. Interfaces</a></li>
|
||||
<li><a href="#org755ba9d">5.1. Unoptimized version</a></li>
|
||||
<li><a href="#org9798b10">5.2. HPC version</a></li>
|
||||
<li><a href="#orgd2fa424">5.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf81a04c" class="outline-2">
|
||||
<h2 id="orgf81a04c"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org267d47b" class="outline-2">
|
||||
<h2 id="org267d47b"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The atomic basis set is defined as a list of shells. Each shell \(s\) is
|
||||
@ -439,19 +439,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd9e5fb2" class="outline-2">
|
||||
<h2 id="orgd9e5fb2"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org80386cb" class="outline-2">
|
||||
<h2 id="org80386cb"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orge58371c" class="outline-3">
|
||||
<h3 id="orge58371c"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-orgfd81a0c" class="outline-3">
|
||||
<h3 id="orgfd81a0c"><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="orgb6770d6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5eda088" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -625,7 +625,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org6927b91"><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="org5d475cc"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$);
|
||||
|
||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_$V$</span> ( <span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -662,7 +662,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org6a2a095"><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="orgf847be7"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
|
||||
@ -700,17 +700,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org563a374" class="outline-4">
|
||||
<h4 id="org563a374"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org2d0d220" class="outline-4">
|
||||
<h4 id="org2d0d220"><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="#orgd9e5fb2">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org80386cb">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org29383d1" class="outline-5">
|
||||
<h5 id="org29383d1"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org2945c98" class="outline-5">
|
||||
<h5 id="org2945c98"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-1">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -834,8 +834,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0f39f7f" class="outline-5">
|
||||
<h5 id="org0f39f7f"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org0fe2e85" class="outline-5">
|
||||
<h5 id="org0fe2e85"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1018,17 +1018,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0ac7707" class="outline-4">
|
||||
<h4 id="org0ac7707"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org7768e26" class="outline-4">
|
||||
<h4 id="org7768e26"><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="#orgd9e5fb2">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org80386cb">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb3d5fa0" class="outline-5">
|
||||
<h5 id="orgb3d5fa0"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orga2ec40b" class="outline-5">
|
||||
<h5 id="orga2ec40b"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1150,8 +1150,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0d4e6cb" class="outline-5">
|
||||
<h5 id="org0d4e6cb"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org3846f5d" class="outline-5">
|
||||
<h5 id="org3846f5d"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1335,8 +1335,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0ffbab8" class="outline-3">
|
||||
<h3 id="org0ffbab8"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org1c180ea" class="outline-3">
|
||||
<h3 id="org1c180ea"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following data is computed as described in the next sections:
|
||||
@ -1399,8 +1399,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbebe95d" class="outline-4">
|
||||
<h4 id="orgbebe95d"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org8f4f850" class="outline-4">
|
||||
<h4 id="org8f4f850"><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-org0aebae1" class="outline-4">
|
||||
<h4 id="org0aebae1"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org56d2931" class="outline-4">
|
||||
<h4 id="org56d2931"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<p>
|
||||
For faster access, we provide extra arrays for the shell information as:
|
||||
@ -1445,8 +1445,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org17919fe" class="outline-4">
|
||||
<h4 id="org17919fe"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-orgd4ba6ec" class="outline-4">
|
||||
<h4 id="orgd4ba6ec"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1459,7 +1459,7 @@ which is a matrix-vector product.
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of primitive
|
||||
basis functions evaluated at the current coordinates.
|
||||
See section <a href="#orgeecde1c">3.2</a>.
|
||||
See section <a href="#org748b7e7">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1472,7 +1472,7 @@ See section <a href="#orgeecde1c">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org9bccf32">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org9c51ab1">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1486,7 +1486,7 @@ evaluated at the current coordinates. See section <a href="#org9bccf32">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="#orgf7a7eb5">5</a>.
|
||||
See section <a href="#orgd47e97c">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1505,12 +1505,12 @@ Uses the give array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd3b42b4" class="outline-2">
|
||||
<h2 id="orgd3b42b4"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-orge70ce0a" class="outline-2">
|
||||
<h2 id="orge70ce0a"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org4880055" class="outline-3">
|
||||
<h3 id="org4880055"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-orgc4b5ee9" class="outline-3">
|
||||
<h3 id="orgc4b5ee9"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
||||
@ -1681,10 +1681,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeecde1c" class="outline-3">
|
||||
<h3 id="orgeecde1c"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org748b7e7" class="outline-3">
|
||||
<h3 id="org748b7e7"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="orgf94baf4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6b0580e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1843,10 +1843,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9bccf32" class="outline-3">
|
||||
<h3 id="org9bccf32"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org9c51ab1" class="outline-3">
|
||||
<h3 id="org9c51ab1"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="orgd374f88" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org28c75b4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2098,8 +2098,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org109295e" class="outline-2">
|
||||
<h2 id="org109295e"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org5692d05" class="outline-2">
|
||||
<h2 id="org5692d05"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Going from the atomic basis set to AOs implies a systematic
|
||||
@ -2119,8 +2119,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org522c253" class="outline-3">
|
||||
<h3 id="org522c253"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org7bcd8b9" class="outline-3">
|
||||
<h3 id="org7bcd8b9"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
||||
@ -2132,7 +2132,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="orgebe3f57" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org30b9018" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2270,8 +2270,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbd503d2" class="outline-3">
|
||||
<h3 id="orgbd503d2"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-orgbb6f667" class="outline-3">
|
||||
<h3 id="orgbb6f667"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div class="outline-text-3" id="text-4-2">
|
||||
<p>
|
||||
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
||||
@ -2316,7 +2316,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org7eab021" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2b9fddc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3080,15 +3080,15 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf7a7eb5" class="outline-2">
|
||||
<h2 id="orgf7a7eb5"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orgd47e97c" class="outline-2">
|
||||
<h2 id="orgd47e97c"><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-org5341c26" class="outline-3">
|
||||
<h3 id="org5341c26"><span class="section-number-3">5.1</span> Unoptimized version</h3>
|
||||
<div id="outline-container-org755ba9d" class="outline-3">
|
||||
<h3 id="org755ba9d"><span class="section-number-3">5.1</span> Unoptimized version</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<table id="orge0e9bc5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org31b24bc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3353,10 +3353,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf20b777" class="outline-3">
|
||||
<h3 id="orgf20b777"><span class="section-number-3">5.2</span> HPC version</h3>
|
||||
<div id="outline-container-org9798b10" class="outline-3">
|
||||
<h3 id="org9798b10"><span class="section-number-3">5.2</span> HPC version</h3>
|
||||
<div class="outline-text-3" id="text-5-2">
|
||||
<table id="org0c8a4a0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org97b80be" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3515,8 +3515,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org5447e55" class="outline-3">
|
||||
<h3 id="org5447e55"><span class="section-number-3">5.3</span> Interfaces</h3>
|
||||
<div id="outline-container-orgd2fa424" class="outline-3">
|
||||
<h3 id="orgd2fa424"><span class="section-number-3">5.3</span> Interfaces</h3>
|
||||
<div class="outline-text-3" id="text-5-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span> (
|
||||
@ -3566,7 +3566,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-04-20 Wed 13:58</p>
|
||||
<p class="date">Created: 2022-04-20 Wed 14:17</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
150
qmckl_blas.html
150
qmckl_blas.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-04-20 Wed 13:57 -->
|
||||
<!-- 2022-04-20 Wed 14:17 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>BLAS functions</title>
|
||||
@ -333,48 +333,48 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org1a0b018">-</a></li>
|
||||
<li><a href="#org9dd688a">1. Data types</a>
|
||||
<li><a href="#orgb00ed6b">-</a></li>
|
||||
<li><a href="#orge440c2a">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org1cbea8e">1.1. Vector</a></li>
|
||||
<li><a href="#org6ece1a1">1.2. Matrix</a></li>
|
||||
<li><a href="#org9286cce">1.3. Tensor</a></li>
|
||||
<li><a href="#org97ee937">1.4. Reshaping</a>
|
||||
<li><a href="#org8a152e0">1.1. Vector</a></li>
|
||||
<li><a href="#org4b443b5">1.2. Matrix</a></li>
|
||||
<li><a href="#orgd3ab939">1.3. Tensor</a></li>
|
||||
<li><a href="#org8bbb409">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org165e38d">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org7bcf21e">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgf9cc711">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org43cc6e8">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org8dea395">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org77c520d">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org727227d">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgba8bfee">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orge21981b">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org5f81802">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org3446c56">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org28e295f">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgde55997">1.5. Access macros</a></li>
|
||||
<li><a href="#org09120b1">1.6. Set all elements</a>
|
||||
<li><a href="#orgf50eca9">1.5. Access macros</a></li>
|
||||
<li><a href="#orgee35d70">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#orgbbaeab4">1.6.1. Vector</a></li>
|
||||
<li><a href="#org83e4820">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orgaf74a8a">1.6.3. Tensor</a></li>
|
||||
<li><a href="#orga8e5ad9">1.6.1. Vector</a></li>
|
||||
<li><a href="#org77a651b">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orge03798e">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org72df8e5">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org2cb5071">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org34eb9d8">2. Matrix operations</a>
|
||||
<li><a href="#org5619710">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org8cb5a7d">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org5edc8fc">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orgd9152b1">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org303b001">2.4. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org86cf83c">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org3ffdcc6">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org5c90d79">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgc0d1b80">2.4. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1a0b018" class="outline-2">
|
||||
<h2 id="org1a0b018">-</h2>
|
||||
<div class="outline-text-2" id="text-org1a0b018">
|
||||
<div id="outline-container-orgb00ed6b" class="outline-2">
|
||||
<h2 id="orgb00ed6b">-</h2>
|
||||
<div class="outline-text-2" id="text-orgb00ed6b">
|
||||
<p>
|
||||
Basic linear algebra data types and operations are described in this file.
|
||||
The data types are private, so that HPC implementations can use
|
||||
@ -388,12 +388,12 @@ are not intended to be passed to external codes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9dd688a" class="outline-2">
|
||||
<h2 id="org9dd688a"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-orge440c2a" class="outline-2">
|
||||
<h2 id="orge440c2a"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org1cbea8e" class="outline-3">
|
||||
<h3 id="org1cbea8e"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org8a152e0" class="outline-3">
|
||||
<h3 id="org8a152e0"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -447,8 +447,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6ece1a1" class="outline-3">
|
||||
<h3 id="org6ece1a1"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org4b443b5" class="outline-3">
|
||||
<h3 id="org4b443b5"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -508,8 +508,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9286cce" class="outline-3">
|
||||
<h3 id="org9286cce"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-orgd3ab939" class="outline-3">
|
||||
<h3 id="orgd3ab939"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -576,16 +576,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org97ee937" class="outline-3">
|
||||
<h3 id="org97ee937"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org8bbb409" class="outline-3">
|
||||
<h3 id="org8bbb409"><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-org165e38d" class="outline-4">
|
||||
<h4 id="org165e38d"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org727227d" class="outline-4">
|
||||
<h4 id="org727227d"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -601,8 +601,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7bcf21e" class="outline-4">
|
||||
<h4 id="org7bcf21e"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-orgba8bfee" class="outline-4">
|
||||
<h4 id="orgba8bfee"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -618,8 +618,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf9cc711" class="outline-4">
|
||||
<h4 id="orgf9cc711"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-orge21981b" class="outline-4">
|
||||
<h4 id="orge21981b"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -633,8 +633,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org43cc6e8" class="outline-4">
|
||||
<h4 id="org43cc6e8"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org5f81802" class="outline-4">
|
||||
<h4 id="org5f81802"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -650,8 +650,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8dea395" class="outline-4">
|
||||
<h4 id="org8dea395"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org3446c56" class="outline-4">
|
||||
<h4 id="org3446c56"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-4-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -665,8 +665,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org77c520d" class="outline-4">
|
||||
<h4 id="org77c520d"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org28e295f" class="outline-4">
|
||||
<h4 id="org28e295f"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-4-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -683,8 +683,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgde55997" class="outline-3">
|
||||
<h3 id="orgde55997"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-orgf50eca9" class="outline-3">
|
||||
<h3 id="orgf50eca9"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
Macros are provided to ease the access to vectors, matrices and
|
||||
@ -708,12 +708,12 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org09120b1" class="outline-3">
|
||||
<h3 id="org09120b1"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-orgee35d70" class="outline-3">
|
||||
<h3 id="orgee35d70"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div class="outline-text-3" id="text-1-6">
|
||||
</div>
|
||||
<div id="outline-container-orgbbaeab4" class="outline-4">
|
||||
<h4 id="orgbbaeab4"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-orga8e5ad9" class="outline-4">
|
||||
<h4 id="orga8e5ad9"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -723,8 +723,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org83e4820" class="outline-4">
|
||||
<h4 id="org83e4820"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org77a651b" class="outline-4">
|
||||
<h4 id="org77a651b"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-6-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -734,8 +734,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaf74a8a" class="outline-4">
|
||||
<h4 id="orgaf74a8a"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-orge03798e" class="outline-4">
|
||||
<h4 id="orge03798e"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-6-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -746,8 +746,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org72df8e5" class="outline-3">
|
||||
<h3 id="org72df8e5"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org2cb5071" class="outline-3">
|
||||
<h3 id="org2cb5071"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div class="outline-text-3" id="text-1-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -830,12 +830,12 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org34eb9d8" class="outline-2">
|
||||
<h2 id="org34eb9d8"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org5619710" class="outline-2">
|
||||
<h2 id="org5619710"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org8cb5a7d" class="outline-3">
|
||||
<h3 id="org8cb5a7d"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org86cf83c" class="outline-3">
|
||||
<h3 id="org86cf83c"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Matrix multiplication with a BLAS interface:
|
||||
@ -847,7 +847,7 @@ Matrix multiplication with a BLAS interface:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orgc6399a9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8a1cc24" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1006,8 +1006,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5edc8fc" class="outline-3">
|
||||
<h3 id="org5edc8fc"><span class="section-number-3">2.2</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org3ffdcc6" class="outline-3">
|
||||
<h3 id="org3ffdcc6"><span class="section-number-3">2.2</span> <code>qmckl_matmul</code></h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
@ -1019,7 +1019,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orgdd4531d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8f862af" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1113,8 +1113,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd9152b1" class="outline-3">
|
||||
<h3 id="orgd9152b1"><span class="section-number-3">2.3</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org5c90d79" class="outline-3">
|
||||
<h3 id="org5c90d79"><span class="section-number-3">2.3</span> <code>qmckl_adjugate</code></h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
Given a matrix \(\mathbf{A}\), the adjugate matrix
|
||||
@ -1132,7 +1132,7 @@ of \(\mathbf{A}\).
|
||||
See also: <a href="https://en.wikipedia.org/wiki/Adjugate_matrix">https://en.wikipedia.org/wiki/Adjugate_matrix</a>
|
||||
</p>
|
||||
|
||||
<table id="org40c6724" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5c5b950" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1328,8 +1328,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org303b001" class="outline-3">
|
||||
<h3 id="org303b001"><span class="section-number-3">2.4</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-orgc0d1b80" class="outline-3">
|
||||
<h3 id="orgc0d1b80"><span class="section-number-3">2.4</span> <code>qmckl_transpose</code></h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -1392,7 +1392,7 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-04-20 Wed 13:57</p>
|
||||
<p class="date">Created: 2022-04-20 Wed 14:17</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>
|
||||
<!-- 2022-04-20 Wed 13:57 -->
|
||||
<!-- 2022-04-20 Wed 14:17 -->
|
||||
<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="#org69597da">1. Context handling</a>
|
||||
<li><a href="#orgc0aa165">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org3aedfa8">1.1. Data structure</a></li>
|
||||
<li><a href="#org8d9cc53">1.2. Creation</a></li>
|
||||
<li><a href="#org92640e3">1.3. Locking</a></li>
|
||||
<li><a href="#orgde49451">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org592d4ce">1.5. Destroy</a></li>
|
||||
<li><a href="#org07268e2">1.1. Data structure</a></li>
|
||||
<li><a href="#orgecd0089">1.2. Creation</a></li>
|
||||
<li><a href="#orgbe020cf">1.3. Locking</a></li>
|
||||
<li><a href="#orga7159b6">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org0cf9a26">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org69597da" class="outline-2">
|
||||
<h2 id="org69597da"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-orgc0aa165" class="outline-2">
|
||||
<h2 id="orgc0aa165"><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="org79de88f"><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="org900165d"><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-org3aedfa8" class="outline-3">
|
||||
<h3 id="org3aedfa8"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org07268e2" class="outline-3">
|
||||
<h3 id="org07268e2"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
A tag is used internally to check if the memory domain pointed
|
||||
@ -385,7 +385,7 @@ to be recomputed. The date is incremented when the context is touched.
|
||||
|
||||
<p>
|
||||
When a new element is added to the context, the functions
|
||||
<a href="#org8d9cc53"><code>qmckl_context_create</code></a> <a href="#org592d4ce"><code>qmckl_context_destroy</code></a> and <a href="#orgde49451"><code>qmckl_context_copy</code></a>
|
||||
<a href="#orgecd0089"><code>qmckl_context_create</code></a> <a href="#org0cf9a26"><code>qmckl_context_destroy</code></a> and <a href="#orga7159b6"><code>qmckl_context_copy</code></a>
|
||||
should be updated in order to make deep copies.
|
||||
</p>
|
||||
|
||||
@ -406,8 +406,8 @@ This has the effect to increment the date of the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d9cc53" class="outline-3">
|
||||
<h3 id="org8d9cc53"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orgecd0089" class="outline-3">
|
||||
<h3 id="orgecd0089"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
@ -424,8 +424,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org92640e3" class="outline-3">
|
||||
<h3 id="org92640e3"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orgbe020cf" class="outline-3">
|
||||
<h3 id="orgbe020cf"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
For thread safety, the context may be locked/unlocked. The lock is
|
||||
@ -441,8 +441,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgde49451" class="outline-3">
|
||||
<h3 id="orgde49451"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-orga7159b6" class="outline-3">
|
||||
<h3 id="orga7159b6"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
<code>qmckl_context_copy</code> makes a deep copy of a context. It returns
|
||||
@ -450,8 +450,8 @@ number of times the thread has locked it is saved in the
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org592d4ce" class="outline-3">
|
||||
<h3 id="org592d4ce"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org0cf9a26" class="outline-3">
|
||||
<h3 id="org0cf9a26"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||
@ -469,7 +469,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-04-20 Wed 13:57</p>
|
||||
<p class="date">Created: 2022-04-20 Wed 14:17</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>
|
||||
<!-- 2022-04-20 Wed 13:57 -->
|
||||
<!-- 2022-04-20 Wed 14:17 -->
|
||||
<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="#org8e60bde">1. Context</a>
|
||||
<li><a href="#org81c4547">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org189ce9d">1.1. Data structure</a></li>
|
||||
<li><a href="#orgdc4ff57">1.2. Access functions</a></li>
|
||||
<li><a href="#orgeed0a07">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org54fb9a2">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgd4a73eb">1.5. Test</a></li>
|
||||
<li><a href="#org38ff12b">1.1. Data structure</a></li>
|
||||
<li><a href="#org08c9720">1.2. Access functions</a></li>
|
||||
<li><a href="#org6da6872">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org2a24802">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orge0f5ac4">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org877c5c2">2. Computation</a>
|
||||
<li><a href="#orgffc9508">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org77bb631">2.1. Determinant matrix</a>
|
||||
<li><a href="#orgafdd217">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org36d7c89">2.1.1. Get</a></li>
|
||||
<li><a href="#orgfe6aca6">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgb8967c3">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgf86b0d6">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org8efa64a">2.1.5. Test</a></li>
|
||||
<li><a href="#orgaf6c22a">2.1.1. Get</a></li>
|
||||
<li><a href="#orgf197cc1">2.1.2. Provide</a></li>
|
||||
<li><a href="#org14b1188">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org2c2296e">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org8e24bad">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org290a67e">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#orgce46a3a">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org101184c">2.2.1. Get</a></li>
|
||||
<li><a href="#orgdfea7f7">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgaa8d4ba">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org6481733">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org46ab62e">2.2.1. Get</a></li>
|
||||
<li><a href="#org2672b0f">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgba3fdc8">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orge95266b">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-org8e60bde" class="outline-2">
|
||||
<h2 id="org8e60bde"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org81c4547" class="outline-2">
|
||||
<h2 id="org81c4547"><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-org189ce9d" class="outline-3">
|
||||
<h3 id="org189ce9d"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org38ff12b" class="outline-3">
|
||||
<h3 id="org38ff12b"><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-orgdc4ff57" class="outline-3">
|
||||
<h3 id="orgdc4ff57"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org08c9720" class="outline-3">
|
||||
<h3 id="org08c9720"><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-orgeed0a07" class="outline-3">
|
||||
<h3 id="orgeed0a07"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org6da6872" class="outline-3">
|
||||
<h3 id="org6da6872"><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-org54fb9a2" class="outline-3">
|
||||
<h3 id="org54fb9a2"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org2a24802" class="outline-3">
|
||||
<h3 id="org2a24802"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-orgd4a73eb" class="outline-3">
|
||||
<h3 id="orgd4a73eb"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orge0f5ac4" class="outline-3">
|
||||
<h3 id="orge0f5ac4"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org877c5c2" class="outline-2">
|
||||
<h2 id="org877c5c2"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgffc9508" class="outline-2">
|
||||
<h2 id="orgffc9508"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org77bb631" class="outline-3">
|
||||
<h3 id="org77bb631"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-orgafdd217" class="outline-3">
|
||||
<h3 id="orgafdd217"><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-org36d7c89" class="outline-4">
|
||||
<h4 id="org36d7c89"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgaf6c22a" class="outline-4">
|
||||
<h4 id="orgaf6c22a"><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-orgfe6aca6" class="outline-4">
|
||||
<h4 id="orgfe6aca6"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgf197cc1" class="outline-4">
|
||||
<h4 id="orgf197cc1"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb8967c3" class="outline-4">
|
||||
<h4 id="orgb8967c3"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org14b1188" class="outline-4">
|
||||
<h4 id="org14b1188"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orge3fc843" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org21d8b98" 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-orgf86b0d6" class="outline-4">
|
||||
<h4 id="orgf86b0d6"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org2c2296e" class="outline-4">
|
||||
<h4 id="org2c2296e"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="orgaec33db" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5183f59" 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-org8efa64a" class="outline-4">
|
||||
<h4 id="org8efa64a"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org8e24bad" class="outline-4">
|
||||
<h4 id="org8e24bad"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org290a67e" class="outline-3">
|
||||
<h3 id="org290a67e"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-orgce46a3a" class="outline-3">
|
||||
<h3 id="orgce46a3a"><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-org101184c" class="outline-4">
|
||||
<h4 id="org101184c"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org46ab62e" class="outline-4">
|
||||
<h4 id="org46ab62e"><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-orgdfea7f7" class="outline-4">
|
||||
<h4 id="orgdfea7f7"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org2672b0f" class="outline-4">
|
||||
<h4 id="org2672b0f"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaa8d4ba" class="outline-4">
|
||||
<h4 id="orgaa8d4ba"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orgba3fdc8" class="outline-4">
|
||||
<h4 id="orgba3fdc8"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org7766bff" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9721d72" 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-org6481733" class="outline-4">
|
||||
<h4 id="org6481733"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orge95266b" class="outline-4">
|
||||
<h4 id="orge95266b"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org040b352" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org712c8bb" 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: 2022-04-20 Wed 13:57</p>
|
||||
<p class="date">Created: 2022-04-20 Wed 14:17</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>
|
||||
<!-- 2022-04-20 Wed 13:57 -->
|
||||
<!-- 2022-04-20 Wed 14:17 -->
|
||||
<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="#org299d536">1. Squared distance</a>
|
||||
<li><a href="#org1aaf589">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org6493e86">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org588906f">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org2a344ab">1.1.1. Performance</a></li>
|
||||
<li><a href="#org2d0513d">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8ef048e">2. Distance</a>
|
||||
<li><a href="#org7dc3cba">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org7c6fdbb">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orgca90963">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org665a1b7">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org1f812fd">2.1.2. C header</a></li>
|
||||
<li><a href="#orga0b1414">2.1.3. Source</a></li>
|
||||
<li><a href="#orgf250ea9">2.1.4. Performance</a></li>
|
||||
<li><a href="#org1f352a1">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb02a2ca">2.1.2. C header</a></li>
|
||||
<li><a href="#org029fc5a">2.1.3. Source</a></li>
|
||||
<li><a href="#orga408a88">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3e6fb8c">3. Rescaled Distance</a>
|
||||
<li><a href="#org29e1f49">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org8f16e50">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#orgccb502c">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgde5e294">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgec74a94">3.1.2. C header</a></li>
|
||||
<li><a href="#orgdd68721">3.1.3. Source</a></li>
|
||||
<li><a href="#org80f3255">3.1.4. Performance</a></li>
|
||||
<li><a href="#orga8ae65f">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgca1fa52">3.1.2. C header</a></li>
|
||||
<li><a href="#orge84b1d0">3.1.3. Source</a></li>
|
||||
<li><a href="#org4f92216">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9664922">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org8ef5fba">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgc03bddc">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#orgc323d80">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org299d536" class="outline-2">
|
||||
<h2 id="org299d536"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org1aaf589" class="outline-2">
|
||||
<h2 id="org1aaf589"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org6493e86" class="outline-3">
|
||||
<h3 id="org6493e86"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org588906f" class="outline-3">
|
||||
<h3 id="org588906f"><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="org8ca5948" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org57a70a2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -659,8 +659,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2a344ab" class="outline-4">
|
||||
<h4 id="org2a344ab"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org2d0513d" class="outline-4">
|
||||
<h4 id="org2d0513d"><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-org8ef048e" class="outline-2">
|
||||
<h2 id="org8ef048e"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org7dc3cba" class="outline-2">
|
||||
<h2 id="org7dc3cba"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org7c6fdbb" class="outline-3">
|
||||
<h3 id="org7c6fdbb"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-orgca90963" class="outline-3">
|
||||
<h3 id="orgca90963"><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="orgc0ea856" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9973bbc" 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-org665a1b7" class="outline-4">
|
||||
<h4 id="org665a1b7"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org1f352a1" class="outline-4">
|
||||
<h4 id="org1f352a1"><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-org1f812fd" class="outline-4">
|
||||
<h4 id="org1f812fd"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgb02a2ca" class="outline-4">
|
||||
<h4 id="orgb02a2ca"><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-orga0b1414" class="outline-4">
|
||||
<h4 id="orga0b1414"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org029fc5a" class="outline-4">
|
||||
<h4 id="org029fc5a"><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-orgf250ea9" class="outline-4">
|
||||
<h4 id="orgf250ea9"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orga408a88" class="outline-4">
|
||||
<h4 id="orga408a88"><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-org3e6fb8c" class="outline-2">
|
||||
<h2 id="org3e6fb8c"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org29e1f49" class="outline-2">
|
||||
<h2 id="org29e1f49"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org8f16e50" class="outline-3">
|
||||
<h3 id="org8f16e50"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-orgccb502c" class="outline-3">
|
||||
<h3 id="orgccb502c"><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="org79e7deb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orged1cd54" 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-orgde5e294" class="outline-4">
|
||||
<h4 id="orgde5e294"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orga8ae65f" class="outline-4">
|
||||
<h4 id="orga8ae65f"><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-orgec74a94" class="outline-4">
|
||||
<h4 id="orgec74a94"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgca1fa52" class="outline-4">
|
||||
<h4 id="orgca1fa52"><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-orgdd68721" class="outline-4">
|
||||
<h4 id="orgdd68721"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orge84b1d0" class="outline-4">
|
||||
<h4 id="orge84b1d0"><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-org80f3255" class="outline-4">
|
||||
<h4 id="org80f3255"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org4f92216" class="outline-4">
|
||||
<h4 id="org4f92216"><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-org9664922" class="outline-2">
|
||||
<h2 id="org9664922"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org8ef5fba" class="outline-2">
|
||||
<h2 id="org8ef5fba"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgc03bddc" class="outline-3">
|
||||
<h3 id="orgc03bddc"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-orgc323d80" class="outline-3">
|
||||
<h3 id="orgc323d80"><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="orgd7517a3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc26f0cb" 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: 2022-04-20 Wed 13:57</p>
|
||||
<p class="date">Created: 2022-04-20 Wed 14:17</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>
|
||||
<!-- 2022-04-20 Wed 13:58 -->
|
||||
<!-- 2022-04-20 Wed 14:17 -->
|
||||
<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="#org50940fd">1. Context</a>
|
||||
<li><a href="#org552c0fa">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org58e74f3">1.1. Data structure</a></li>
|
||||
<li><a href="#org5eea502">1.2. Access functions</a>
|
||||
<li><a href="#org8b48f40">1.1. Data structure</a></li>
|
||||
<li><a href="#orgcaa6d68">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org60c3b24">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org6f9718b">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org842fb0d">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org8584288">1.2.4. Electron coordinates</a></li>
|
||||
<li><a href="#org1fdb01e">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#orga91ba3f">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#orgef48183">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org685a831">1.2.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1b03e02">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgab4c23a">1.4. Test</a></li>
|
||||
<li><a href="#orgcb4ee81">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org696a87d">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbc34439">2. Computation</a>
|
||||
<li><a href="#org63d4559">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org18d6c83">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org46ed245">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgec29997">2.1.1. Get</a></li>
|
||||
<li><a href="#org2b3a408">2.1.2. Compute</a></li>
|
||||
<li><a href="#org1a6f0e8">2.1.3. Test</a></li>
|
||||
<li><a href="#orgc757069">2.1.1. Get</a></li>
|
||||
<li><a href="#orgebcded9">2.1.2. Compute</a></li>
|
||||
<li><a href="#org61c5069">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org46eb579">2.2. Electron-electron rescaled distances</a>
|
||||
<li><a href="#org8fe72cb">2.2. Electron-electron rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org5c71740">2.2.1. Get</a></li>
|
||||
<li><a href="#orgfc6dd50">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgf853c65">2.2.3. Test</a></li>
|
||||
<li><a href="#org2a225ba">2.2.1. Get</a></li>
|
||||
<li><a href="#org56890f4">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgc0a43e5">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge00a7aa">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#orgab450aa">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org543aeb0">2.3.1. Get</a></li>
|
||||
<li><a href="#orgd5824e6">2.3.2. Compute</a></li>
|
||||
<li><a href="#org5b7242b">2.3.3. Test</a></li>
|
||||
<li><a href="#org7f0d221">2.3.1. Get</a></li>
|
||||
<li><a href="#org4bc4d80">2.3.2. Compute</a></li>
|
||||
<li><a href="#org1bee494">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6914e9a">2.4. Electron-electron potential</a>
|
||||
<li><a href="#orgdd084a7">2.4. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org824cd13">2.4.1. Get</a></li>
|
||||
<li><a href="#orgf8a24d3">2.4.2. Compute</a></li>
|
||||
<li><a href="#org7f0b9f8">2.4.3. Test</a></li>
|
||||
<li><a href="#org81cfc9a">2.4.1. Get</a></li>
|
||||
<li><a href="#org370642a">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgcac1478">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7896c4b">2.5. Electron-nucleus distances</a>
|
||||
<li><a href="#orgaa941f1">2.5. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org84dbe3e">2.5.1. Get</a></li>
|
||||
<li><a href="#org0854b46">2.5.2. Compute</a></li>
|
||||
<li><a href="#org1866d48">2.5.3. Test</a></li>
|
||||
<li><a href="#org81e657e">2.5.1. Get</a></li>
|
||||
<li><a href="#orgbf9de31">2.5.2. Compute</a></li>
|
||||
<li><a href="#orgd7c9d81">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd431ab8">2.6. Electron-nucleus rescaled distances</a>
|
||||
<li><a href="#org993e057">2.6. Electron-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org4fbbbf1">2.6.1. Get</a></li>
|
||||
<li><a href="#org74f74ff">2.6.2. Compute</a></li>
|
||||
<li><a href="#org4a6a16c">2.6.3. Test</a></li>
|
||||
<li><a href="#org059dbb8">2.6.1. Get</a></li>
|
||||
<li><a href="#org9f15804">2.6.2. Compute</a></li>
|
||||
<li><a href="#orgb9da7ca">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9929217">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#org33b0593">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org1a27c52">2.7.1. Get</a></li>
|
||||
<li><a href="#org9f1614c">2.7.2. Compute</a></li>
|
||||
<li><a href="#orgde669c5">2.7.3. Test</a></li>
|
||||
<li><a href="#org7237327">2.7.1. Get</a></li>
|
||||
<li><a href="#org6fbd2b1">2.7.2. Compute</a></li>
|
||||
<li><a href="#org8868839">2.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4c1fd61">2.8. Electron-nucleus potential</a>
|
||||
<li><a href="#org64d288b">2.8. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgc857b17">2.8.1. Get</a></li>
|
||||
<li><a href="#org2525f24">2.8.2. Compute</a></li>
|
||||
<li><a href="#orgc75e20a">2.8.3. Test</a></li>
|
||||
<li><a href="#org1cd2bc5">2.8.1. Get</a></li>
|
||||
<li><a href="#org1ee5aa5">2.8.2. Compute</a></li>
|
||||
<li><a href="#org6153c5f">2.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3272ff2">2.9. Generate initial coordinates</a></li>
|
||||
<li><a href="#org006caaa">2.9. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org50940fd" class="outline-2">
|
||||
<h2 id="org50940fd"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org552c0fa" class="outline-2">
|
||||
<h2 id="org552c0fa"><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-org58e74f3" class="outline-3">
|
||||
<h3 id="org58e74f3"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org8b48f40" class="outline-3">
|
||||
<h3 id="org8b48f40"><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-org5eea502" class="outline-3">
|
||||
<h3 id="org5eea502"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgcaa6d68" class="outline-3">
|
||||
<h3 id="orgcaa6d68"><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-org60c3b24" class="outline-4">
|
||||
<h4 id="org60c3b24"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org1fdb01e" class="outline-4">
|
||||
<h4 id="org1fdb01e"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6f9718b" class="outline-4">
|
||||
<h4 id="org6f9718b"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-orga91ba3f" class="outline-4">
|
||||
<h4 id="orga91ba3f"><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-org842fb0d" class="outline-4">
|
||||
<h4 id="org842fb0d"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
<div id="outline-container-orgef48183" class="outline-4">
|
||||
<h4 id="orgef48183"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8584288" class="outline-4">
|
||||
<h4 id="org8584288"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org685a831" class="outline-4">
|
||||
<h4 id="org685a831"><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-org1b03e02" class="outline-3">
|
||||
<h3 id="org1b03e02"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgcb4ee81" class="outline-3">
|
||||
<h3 id="orgcb4ee81"><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-orgab4c23a" class="outline-3">
|
||||
<h3 id="orgab4c23a"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org696a87d" class="outline-3">
|
||||
<h3 id="org696a87d"><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-orgbc34439" class="outline-2">
|
||||
<h2 id="orgbc34439"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org63d4559" class="outline-2">
|
||||
<h2 id="org63d4559"><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-org18d6c83" class="outline-3">
|
||||
<h3 id="org18d6c83"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org46ed245" class="outline-3">
|
||||
<h3 id="org46ed245"><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-orgec29997" class="outline-4">
|
||||
<h4 id="orgec29997"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgc757069" class="outline-4">
|
||||
<h4 id="orgc757069"><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-org2b3a408" class="outline-4">
|
||||
<h4 id="org2b3a408"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgebcded9" class="outline-4">
|
||||
<h4 id="orgebcded9"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org388e10a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc11ebbc" 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-org1a6f0e8" class="outline-4">
|
||||
<h4 id="org1a6f0e8"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org61c5069" class="outline-4">
|
||||
<h4 id="org61c5069"><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-org46eb579" class="outline-3">
|
||||
<h3 id="org46eb579"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div id="outline-container-org8fe72cb" class="outline-3">
|
||||
<h3 id="org8fe72cb"><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-org5c71740" class="outline-4">
|
||||
<h4 id="org5c71740"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org2a225ba" class="outline-4">
|
||||
<h4 id="org2a225ba"><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-orgfc6dd50" class="outline-4">
|
||||
<h4 id="orgfc6dd50"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org56890f4" class="outline-4">
|
||||
<h4 id="org56890f4"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orge7da563" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6ed75cf" 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-orgf853c65" class="outline-4">
|
||||
<h4 id="orgf853c65"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgc0a43e5" class="outline-4">
|
||||
<h4 id="orgc0a43e5"><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-orge00a7aa" class="outline-3">
|
||||
<h3 id="orge00a7aa"><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-orgab450aa" class="outline-3">
|
||||
<h3 id="orgab450aa"><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-org543aeb0" class="outline-4">
|
||||
<h4 id="org543aeb0"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org7f0d221" class="outline-4">
|
||||
<h4 id="org7f0d221"><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-orgd5824e6" class="outline-4">
|
||||
<h4 id="orgd5824e6"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org4bc4d80" class="outline-4">
|
||||
<h4 id="org4bc4d80"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org8f40596" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga3832a1" 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-org5b7242b" class="outline-4">
|
||||
<h4 id="org5b7242b"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org1bee494" class="outline-4">
|
||||
<h4 id="org1bee494"><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-org6914e9a" class="outline-3">
|
||||
<h3 id="org6914e9a"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-orgdd084a7" class="outline-3">
|
||||
<h3 id="orgdd084a7"><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-org824cd13" class="outline-4">
|
||||
<h4 id="org824cd13"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org81cfc9a" class="outline-4">
|
||||
<h4 id="org81cfc9a"><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-orgf8a24d3" class="outline-4">
|
||||
<h4 id="orgf8a24d3"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org370642a" class="outline-4">
|
||||
<h4 id="org370642a"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org684004c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgce6467f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1666,8 +1666,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f0b9f8" class="outline-4">
|
||||
<h4 id="org7f0b9f8"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orgcac1478" class="outline-4">
|
||||
<h4 id="orgcac1478"><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-org7896c4b" class="outline-3">
|
||||
<h3 id="org7896c4b"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-orgaa941f1" class="outline-3">
|
||||
<h3 id="orgaa941f1"><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-org84dbe3e" class="outline-4">
|
||||
<h4 id="org84dbe3e"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-org81e657e" class="outline-4">
|
||||
<h4 id="org81e657e"><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-org0854b46" class="outline-4">
|
||||
<h4 id="org0854b46"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-orgbf9de31" class="outline-4">
|
||||
<h4 id="orgbf9de31"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="orgf9b361d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga8d4d92" 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-org1866d48" class="outline-4">
|
||||
<h4 id="org1866d48"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-orgd7c9d81" class="outline-4">
|
||||
<h4 id="orgd7c9d81"><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-orgd431ab8" class="outline-3">
|
||||
<h3 id="orgd431ab8"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org993e057" class="outline-3">
|
||||
<h3 id="org993e057"><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-org4fbbbf1" class="outline-4">
|
||||
<h4 id="org4fbbbf1"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-org059dbb8" class="outline-4">
|
||||
<h4 id="org059dbb8"><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-org74f74ff" class="outline-4">
|
||||
<h4 id="org74f74ff"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org9f15804" class="outline-4">
|
||||
<h4 id="org9f15804"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="org2893023" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgaf5c72b" 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-org4a6a16c" class="outline-4">
|
||||
<h4 id="org4a6a16c"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-orgb9da7ca" class="outline-4">
|
||||
<h4 id="orgb9da7ca"><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-org9929217" class="outline-3">
|
||||
<h3 id="org9929217"><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-org33b0593" class="outline-3">
|
||||
<h3 id="org33b0593"><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-org1a27c52" class="outline-4">
|
||||
<h4 id="org1a27c52"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-org7237327" class="outline-4">
|
||||
<h4 id="org7237327"><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-org9f1614c" class="outline-4">
|
||||
<h4 id="org9f1614c"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-org6fbd2b1" class="outline-4">
|
||||
<h4 id="org6fbd2b1"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="org7255977" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org37e74d0" 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-orgde669c5" class="outline-4">
|
||||
<h4 id="orgde669c5"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-org8868839" class="outline-4">
|
||||
<h4 id="org8868839"><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-org4c1fd61" class="outline-3">
|
||||
<h3 id="org4c1fd61"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org64d288b" class="outline-3">
|
||||
<h3 id="org64d288b"><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-orgc857b17" class="outline-4">
|
||||
<h4 id="orgc857b17"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-org1cd2bc5" class="outline-4">
|
||||
<h4 id="org1cd2bc5"><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-org2525f24" class="outline-4">
|
||||
<h4 id="org2525f24"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org1ee5aa5" class="outline-4">
|
||||
<h4 id="org1ee5aa5"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="org8c85610" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org29cd7ca" 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-orgc75e20a" class="outline-4">
|
||||
<h4 id="orgc75e20a"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-org6153c5f" class="outline-4">
|
||||
<h4 id="org6153c5f"><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-org3272ff2" class="outline-3">
|
||||
<h3 id="org3272ff2"><span class="section-number-3">2.9</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org006caaa" class="outline-3">
|
||||
<h3 id="org006caaa"><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: 2022-04-20 Wed 13:58</p>
|
||||
<p class="date">Created: 2022-04-20 Wed 14:17</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>
|
||||
<!-- 2022-04-20 Wed 13:57 -->
|
||||
<!-- 2022-04-20 Wed 14:17 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Error handling</title>
|
||||
@ -311,19 +311,19 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orge5836df">-</a></li>
|
||||
<li><a href="#org14460e3">1. Decoding errors</a></li>
|
||||
<li><a href="#org419254c">2. Data structure in context</a></li>
|
||||
<li><a href="#orgfec7639">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org320531d">4. Get the error</a></li>
|
||||
<li><a href="#orga05a9d3">5. Failing</a></li>
|
||||
<li><a href="#org78bfafd">-</a></li>
|
||||
<li><a href="#org7d501f8">1. Decoding errors</a></li>
|
||||
<li><a href="#orgce04218">2. Data structure in context</a></li>
|
||||
<li><a href="#org54c8d29">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgabcd1d3">4. Get the error</a></li>
|
||||
<li><a href="#org39671a6">5. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge5836df" class="outline-2">
|
||||
<h2 id="orge5836df">-</h2>
|
||||
<div class="outline-text-2" id="text-orge5836df">
|
||||
<div id="outline-container-org78bfafd" class="outline-2">
|
||||
<h2 id="org78bfafd">-</h2>
|
||||
<div class="outline-text-2" id="text-org78bfafd">
|
||||
<p>
|
||||
The library should never make the calling programs abort, nor
|
||||
perform any input/output operations. This decision has to be taken
|
||||
@ -334,7 +334,7 @@ by the developer of the code calling the library.
|
||||
All the functions return with an exit code, defined as
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orgfdd1fd5"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
<pre class="src src-c" id="orgb9e2235"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -351,7 +351,7 @@ error code is returned to the program.
|
||||
Here is the complete list of exit codes.
|
||||
</p>
|
||||
|
||||
<table id="orgb24c42b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge20d85a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -553,8 +553,8 @@ string is assumed to be large enough to contain the error message
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org14460e3" class="outline-2">
|
||||
<h2 id="org14460e3"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org7d501f8" class="outline-2">
|
||||
<h2 id="org7d501f8"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
To decode the error messages, <code>qmckl_string_of_error</code> converts an
|
||||
@ -572,8 +572,8 @@ The text strings are extracted from the previous table.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org419254c" class="outline-2">
|
||||
<h2 id="org419254c"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orgce04218" class="outline-2">
|
||||
<h2 id="orgce04218"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The strings are declared internally with a maximum fixed size to avoid
|
||||
@ -596,8 +596,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfec7639" class="outline-2">
|
||||
<h2 id="orgfec7639"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org54c8d29" class="outline-2">
|
||||
<h2 id="org54c8d29"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
The error is updated in the context using <code>qmckl_set_error</code>.
|
||||
@ -616,8 +616,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org320531d" class="outline-2">
|
||||
<h2 id="org320531d"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-orgabcd1d3" class="outline-2">
|
||||
<h2 id="orgabcd1d3"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Upon error, the error type and message can be obtained from the
|
||||
@ -636,8 +636,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orga05a9d3" class="outline-2">
|
||||
<h2 id="orga05a9d3"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org39671a6" class="outline-2">
|
||||
<h2 id="org39671a6"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<p>
|
||||
To make a function fail, the <code>qmckl_failwith</code> function should be
|
||||
@ -676,7 +676,7 @@ For example, this function can be used as
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-04-20 Wed 13:57</p>
|
||||
<p class="date">Created: 2022-04-20 Wed 14:17</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>
|
||||
<!-- 2022-04-20 Wed 13:58 -->
|
||||
<!-- 2022-04-20 Wed 14:17 -->
|
||||
<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="#orgb1a768d">1. Introduction</a></li>
|
||||
<li><a href="#org66f5f15">2. Context</a>
|
||||
<li><a href="#org540d5d9">1. Introduction</a></li>
|
||||
<li><a href="#orgf2f69ed">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgc6d30a8">2.1. Data structure</a></li>
|
||||
<li><a href="#orgd1aa78d">2.2. Access functions</a></li>
|
||||
<li><a href="#org3fdd97d">2.3. Initialization functions</a></li>
|
||||
<li><a href="#org6a1803a">2.4. Test</a></li>
|
||||
<li><a href="#orgc2db9c0">2.1. Data structure</a></li>
|
||||
<li><a href="#org8ba77bb">2.2. Access functions</a></li>
|
||||
<li><a href="#org9cec507">2.3. Initialization functions</a></li>
|
||||
<li><a href="#orga5f6ae6">2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9ae9482">3. Computation</a>
|
||||
<li><a href="#org153c1d2">3. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org1f0a9a9">3.1. Asymptotic component for \(J_{ee}\)</a>
|
||||
<li><a href="#orged31367">3.1. Asymptotic component for \(J_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgcf23062">3.1.1. Get</a></li>
|
||||
<li><a href="#orga992711">3.1.2. Compute</a></li>
|
||||
<li><a href="#org414ea08">3.1.3. Test</a></li>
|
||||
<li><a href="#org9016302">3.1.1. Get</a></li>
|
||||
<li><a href="#org4161ad3">3.1.2. Compute</a></li>
|
||||
<li><a href="#org506d463">3.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9d21aa9">3.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<li><a href="#orge108add">3.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orga1c0dd5">3.2.1. Get</a></li>
|
||||
<li><a href="#org808f4cd">3.2.2. Compute</a></li>
|
||||
<li><a href="#org741cad9">3.2.3. Test</a></li>
|
||||
<li><a href="#org3a3641f">3.2.1. Get</a></li>
|
||||
<li><a href="#org72df39e">3.2.2. Compute</a></li>
|
||||
<li><a href="#orgcbbef37">3.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org67b7fba">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<li><a href="#orga883cfc">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org3e1625d">3.3.1. Get</a></li>
|
||||
<li><a href="#orge26b296">3.3.2. Compute</a></li>
|
||||
<li><a href="#orgb31fd43">3.3.3. Test</a></li>
|
||||
<li><a href="#org034636e">3.3.1. Get</a></li>
|
||||
<li><a href="#orgb2d38e8">3.3.2. Compute</a></li>
|
||||
<li><a href="#org4d7df2b">3.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd57f27a">3.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<li><a href="#org4a5f24b">3.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orga10199b">3.4.1. Get</a></li>
|
||||
<li><a href="#org13987ab">3.4.2. Compute</a></li>
|
||||
<li><a href="#org76bf22d">3.4.3. Test</a></li>
|
||||
<li><a href="#orge3c8424">3.4.1. Get</a></li>
|
||||
<li><a href="#orgfe09bdc">3.4.2. Compute</a></li>
|
||||
<li><a href="#org5210efa">3.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd450b24">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<li><a href="#org35ec858">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgf89f176">3.5.1. Get</a></li>
|
||||
<li><a href="#orga5c9b6a">3.5.2. Compute</a></li>
|
||||
<li><a href="#org38bf91d">3.5.3. Test</a></li>
|
||||
<li><a href="#org4007623">3.5.1. Get</a></li>
|
||||
<li><a href="#org8d44b61">3.5.2. Compute</a></li>
|
||||
<li><a href="#orgf76bfe0">3.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3ef4f91">3.6. Electron-electron rescaled distances for each order</a>
|
||||
<li><a href="#org5bf04c0">3.6. Electron-electron rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#org41afb28">3.6.1. Get</a></li>
|
||||
<li><a href="#org2bb3e6b">3.6.2. Compute</a></li>
|
||||
<li><a href="#org9e654f0">3.6.3. Test</a></li>
|
||||
<li><a href="#orgf7d98d0">3.6.1. Get</a></li>
|
||||
<li><a href="#orge295433">3.6.2. Compute</a></li>
|
||||
<li><a href="#orgd27baf4">3.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb603e12">3.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#orge1a3023">3.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgf0e91fc">3.7.1. Get</a></li>
|
||||
<li><a href="#org2322c90">3.7.2. Compute</a></li>
|
||||
<li><a href="#org84be9e6">3.7.3. Test</a></li>
|
||||
<li><a href="#org8af80f0">3.7.1. Get</a></li>
|
||||
<li><a href="#org9bcbb7d">3.7.2. Compute</a></li>
|
||||
<li><a href="#org714ce9b">3.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org799e2b2">3.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<li><a href="#orgae027fa">3.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#org0907f62">3.8.1. Get</a></li>
|
||||
<li><a href="#org98c010a">3.8.2. Compute</a></li>
|
||||
<li><a href="#orgb00d6d5">3.8.3. Test</a></li>
|
||||
<li><a href="#orgd5081c2">3.8.1. Get</a></li>
|
||||
<li><a href="#org40b6b2f">3.8.2. Compute</a></li>
|
||||
<li><a href="#org695f191">3.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3d5cdbc">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#org5f0c15a">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org1459ad8">3.9.1. Get</a></li>
|
||||
<li><a href="#org8c0b436">3.9.2. Compute</a></li>
|
||||
<li><a href="#org6e9fc49">3.9.3. Test</a></li>
|
||||
<li><a href="#org7b120fc">3.9.1. Get</a></li>
|
||||
<li><a href="#org946ae08">3.9.2. Compute</a></li>
|
||||
<li><a href="#org04bcf5f">3.9.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga714930">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#orga2805ee">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org97eecaa">3.10.1. Get</a></li>
|
||||
<li><a href="#orgc36b34a">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#org8ce1686">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#orgbcf4b02">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#orgdbb78c1">3.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#orgeb6d012">3.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#orgdab410c">3.10.7. Test</a></li>
|
||||
<li><a href="#org909fed7">3.10.1. Get</a></li>
|
||||
<li><a href="#org7387991">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#orgba5dfef">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#org62fb7fb">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#orgf170606">3.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#org7a1b9a3">3.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#orga19d2e8">3.10.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org62cb996">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org61bb321">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org76d365c">3.11.1. Get</a></li>
|
||||
<li><a href="#orgebb37fe">3.11.2. Compute naive</a></li>
|
||||
<li><a href="#orge320625">3.11.3. Compute</a></li>
|
||||
<li><a href="#org455ccda">3.11.4. Test</a></li>
|
||||
<li><a href="#org7d029bb">3.11.1. Get</a></li>
|
||||
<li><a href="#orgc0c8d90">3.11.2. Compute naive</a></li>
|
||||
<li><a href="#org9592aa3">3.11.3. Compute</a></li>
|
||||
<li><a href="#org8e19a89">3.11.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3cb9b6a">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<li><a href="#orgb7380a9">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<ul>
|
||||
<li><a href="#org3696d17">3.12.1. Get</a></li>
|
||||
<li><a href="#orgd2605d9">3.12.2. Compute Naive</a></li>
|
||||
<li><a href="#org4de9af1">3.12.3. Compute</a></li>
|
||||
<li><a href="#org5b0565d">3.12.4. Test</a></li>
|
||||
<li><a href="#orgd420788">3.12.1. Get</a></li>
|
||||
<li><a href="#org94efe34">3.12.2. Compute Naive</a></li>
|
||||
<li><a href="#org96e55ba">3.12.3. Compute</a></li>
|
||||
<li><a href="#org7dd48a3">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-orgb1a768d" class="outline-2">
|
||||
<h2 id="orgb1a768d"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org540d5d9" class="outline-2">
|
||||
<h2 id="org540d5d9"><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-org66f5f15" class="outline-2">
|
||||
<h2 id="org66f5f15"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orgf2f69ed" class="outline-2">
|
||||
<h2 id="orgf2f69ed"><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="org8f44265" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgce00c3c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -855,8 +855,8 @@ computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc6d30a8" class="outline-3">
|
||||
<h3 id="orgc6d30a8"><span class="section-number-3">2.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgc2db9c0" class="outline-3">
|
||||
<h3 id="orgc2db9c0"><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-orgd1aa78d" class="outline-3">
|
||||
<h3 id="orgd1aa78d"><span class="section-number-3">2.2</span> Access functions</h3>
|
||||
<div id="outline-container-org8ba77bb" class="outline-3">
|
||||
<h3 id="org8ba77bb"><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-org3fdd97d" class="outline-3">
|
||||
<h3 id="org3fdd97d"><span class="section-number-3">2.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org9cec507" class="outline-3">
|
||||
<h3 id="org9cec507"><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-org6a1803a" class="outline-3">
|
||||
<h3 id="org6a1803a"><span class="section-number-3">2.4</span> Test</h3>
|
||||
<div id="outline-container-orga5f6ae6" class="outline-3">
|
||||
<h3 id="orga5f6ae6"><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-org9ae9482" class="outline-2">
|
||||
<h2 id="org9ae9482"><span class="section-number-2">3</span> Computation</h2>
|
||||
<div id="outline-container-org153c1d2" class="outline-2">
|
||||
<h2 id="org153c1d2"><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-org1f0a9a9" class="outline-3">
|
||||
<h3 id="org1f0a9a9"><span class="section-number-3">3.1</span> Asymptotic component for \(J_{ee}\)</h3>
|
||||
<div id="outline-container-orged31367" class="outline-3">
|
||||
<h3 id="orged31367"><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-orgcf23062" class="outline-4">
|
||||
<h4 id="orgcf23062"><span class="section-number-4">3.1.1</span> Get</h4>
|
||||
<div id="outline-container-org9016302" class="outline-4">
|
||||
<h4 id="org9016302"><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-orga992711" class="outline-4">
|
||||
<h4 id="orga992711"><span class="section-number-4">3.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org4161ad3" class="outline-4">
|
||||
<h4 id="org4161ad3"><span class="section-number-4">3.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="orgf58875b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org87ab2dc" 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-org414ea08" class="outline-4">
|
||||
<h4 id="org414ea08"><span class="section-number-4">3.1.3</span> Test</h4>
|
||||
<div id="outline-container-org506d463" class="outline-4">
|
||||
<h4 id="org506d463"><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-org9d21aa9" class="outline-3">
|
||||
<h3 id="org9d21aa9"><span class="section-number-3">3.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div id="outline-container-orge108add" class="outline-3">
|
||||
<h3 id="orge108add"><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-orga1c0dd5" class="outline-4">
|
||||
<h4 id="orga1c0dd5"><span class="section-number-4">3.2.1</span> Get</h4>
|
||||
<div id="outline-container-org3a3641f" class="outline-4">
|
||||
<h4 id="org3a3641f"><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-org808f4cd" class="outline-4">
|
||||
<h4 id="org808f4cd"><span class="section-number-4">3.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org72df39e" class="outline-4">
|
||||
<h4 id="org72df39e"><span class="section-number-4">3.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-2-2">
|
||||
<table id="orga19866c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge701ec0" 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-org741cad9" class="outline-4">
|
||||
<h4 id="org741cad9"><span class="section-number-4">3.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgcbbef37" class="outline-4">
|
||||
<h4 id="orgcbbef37"><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-org67b7fba" class="outline-3">
|
||||
<h3 id="org67b7fba"><span class="section-number-3">3.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div id="outline-container-orga883cfc" class="outline-3">
|
||||
<h3 id="orga883cfc"><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-org3e1625d" class="outline-4">
|
||||
<h4 id="org3e1625d"><span class="section-number-4">3.3.1</span> Get</h4>
|
||||
<div id="outline-container-org034636e" class="outline-4">
|
||||
<h4 id="org034636e"><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-orge26b296" class="outline-4">
|
||||
<h4 id="orge26b296"><span class="section-number-4">3.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb2d38e8" class="outline-4">
|
||||
<h4 id="orgb2d38e8"><span class="section-number-4">3.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-3-2">
|
||||
<table id="org294a052" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org53b9331" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1889,8 +1889,8 @@ TODO: Add equation
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgb31fd43" class="outline-4">
|
||||
<h4 id="orgb31fd43"><span class="section-number-4">3.3.3</span> Test</h4>
|
||||
<div id="outline-container-org4d7df2b" class="outline-4">
|
||||
<h4 id="org4d7df2b"><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-orgd57f27a" class="outline-3">
|
||||
<h3 id="orgd57f27a"><span class="section-number-3">3.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div id="outline-container-org4a5f24b" class="outline-3">
|
||||
<h3 id="org4a5f24b"><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-orga10199b" class="outline-4">
|
||||
<h4 id="orga10199b"><span class="section-number-4">3.4.1</span> Get</h4>
|
||||
<div id="outline-container-orge3c8424" class="outline-4">
|
||||
<h4 id="orge3c8424"><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-org13987ab" class="outline-4">
|
||||
<h4 id="org13987ab"><span class="section-number-4">3.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgfe09bdc" class="outline-4">
|
||||
<h4 id="orgfe09bdc"><span class="section-number-4">3.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-4-2">
|
||||
<table id="orge95823f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7c76667" 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-org76bf22d" class="outline-4">
|
||||
<h4 id="org76bf22d"><span class="section-number-4">3.4.3</span> Test</h4>
|
||||
<div id="outline-container-org5210efa" class="outline-4">
|
||||
<h4 id="org5210efa"><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-orgd450b24" class="outline-3">
|
||||
<h3 id="orgd450b24"><span class="section-number-3">3.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div id="outline-container-org35ec858" class="outline-3">
|
||||
<h3 id="org35ec858"><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-orgf89f176" class="outline-4">
|
||||
<h4 id="orgf89f176"><span class="section-number-4">3.5.1</span> Get</h4>
|
||||
<div id="outline-container-org4007623" class="outline-4">
|
||||
<h4 id="org4007623"><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-orga5c9b6a" class="outline-4">
|
||||
<h4 id="orga5c9b6a"><span class="section-number-4">3.5.2</span> Compute</h4>
|
||||
<div id="outline-container-org8d44b61" class="outline-4">
|
||||
<h4 id="org8d44b61"><span class="section-number-4">3.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-5-2">
|
||||
<table id="org0dc281b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org24fa1fd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2396,8 +2396,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org38bf91d" class="outline-4">
|
||||
<h4 id="org38bf91d"><span class="section-number-4">3.5.3</span> Test</h4>
|
||||
<div id="outline-container-orgf76bfe0" class="outline-4">
|
||||
<h4 id="orgf76bfe0"><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-org3ef4f91" class="outline-3">
|
||||
<h3 id="org3ef4f91"><span class="section-number-3">3.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div id="outline-container-org5bf04c0" class="outline-3">
|
||||
<h3 id="org5bf04c0"><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-org41afb28" class="outline-4">
|
||||
<h4 id="org41afb28"><span class="section-number-4">3.6.1</span> Get</h4>
|
||||
<div id="outline-container-orgf7d98d0" class="outline-4">
|
||||
<h4 id="orgf7d98d0"><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-org2bb3e6b" class="outline-4">
|
||||
<h4 id="org2bb3e6b"><span class="section-number-4">3.6.2</span> Compute</h4>
|
||||
<div id="outline-container-orge295433" class="outline-4">
|
||||
<h4 id="orge295433"><span class="section-number-4">3.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-6-2">
|
||||
<table id="org3c06a53" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1b6139a" 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-org9e654f0" class="outline-4">
|
||||
<h4 id="org9e654f0"><span class="section-number-4">3.6.3</span> Test</h4>
|
||||
<div id="outline-container-orgd27baf4" class="outline-4">
|
||||
<h4 id="orgd27baf4"><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-orgb603e12" class="outline-3">
|
||||
<h3 id="orgb603e12"><span class="section-number-3">3.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-orge1a3023" class="outline-3">
|
||||
<h3 id="orge1a3023"><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-orgf0e91fc" class="outline-4">
|
||||
<h4 id="orgf0e91fc"><span class="section-number-4">3.7.1</span> Get</h4>
|
||||
<div id="outline-container-org8af80f0" class="outline-4">
|
||||
<h4 id="org8af80f0"><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-org2322c90" class="outline-4">
|
||||
<h4 id="org2322c90"><span class="section-number-4">3.7.2</span> Compute</h4>
|
||||
<div id="outline-container-org9bcbb7d" class="outline-4">
|
||||
<h4 id="org9bcbb7d"><span class="section-number-4">3.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-7-2">
|
||||
<table id="org9ee5acb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org951d63e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2876,8 +2876,8 @@ TODO: write formulae
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org84be9e6" class="outline-4">
|
||||
<h4 id="org84be9e6"><span class="section-number-4">3.7.3</span> Test</h4>
|
||||
<div id="outline-container-org714ce9b" class="outline-4">
|
||||
<h4 id="org714ce9b"><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-org799e2b2" class="outline-3">
|
||||
<h3 id="org799e2b2"><span class="section-number-3">3.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div id="outline-container-orgae027fa" class="outline-3">
|
||||
<h3 id="orgae027fa"><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-org0907f62" class="outline-4">
|
||||
<h4 id="org0907f62"><span class="section-number-4">3.8.1</span> Get</h4>
|
||||
<div id="outline-container-orgd5081c2" class="outline-4">
|
||||
<h4 id="orgd5081c2"><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-org98c010a" class="outline-4">
|
||||
<h4 id="org98c010a"><span class="section-number-4">3.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org40b6b2f" class="outline-4">
|
||||
<h4 id="org40b6b2f"><span class="section-number-4">3.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-8-2">
|
||||
<table id="org8101e0a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5104f03" 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-orgb00d6d5" class="outline-4">
|
||||
<h4 id="orgb00d6d5"><span class="section-number-4">3.8.3</span> Test</h4>
|
||||
<div id="outline-container-org695f191" class="outline-4">
|
||||
<h4 id="org695f191"><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-org3d5cdbc" class="outline-3">
|
||||
<h3 id="org3d5cdbc"><span class="section-number-3">3.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-org5f0c15a" class="outline-3">
|
||||
<h3 id="org5f0c15a"><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-org1459ad8" class="outline-4">
|
||||
<h4 id="org1459ad8"><span class="section-number-4">3.9.1</span> Get</h4>
|
||||
<div id="outline-container-org7b120fc" class="outline-4">
|
||||
<h4 id="org7b120fc"><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-org8c0b436" class="outline-4">
|
||||
<h4 id="org8c0b436"><span class="section-number-4">3.9.2</span> Compute</h4>
|
||||
<div id="outline-container-org946ae08" class="outline-4">
|
||||
<h4 id="org946ae08"><span class="section-number-4">3.9.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-9-2">
|
||||
<table id="org2fdae50" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf75a205" 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-org6e9fc49" class="outline-4">
|
||||
<h4 id="org6e9fc49"><span class="section-number-4">3.9.3</span> Test</h4>
|
||||
<div id="outline-container-org04bcf5f" class="outline-4">
|
||||
<h4 id="org04bcf5f"><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-orga714930" class="outline-3">
|
||||
<h3 id="orga714930"><span class="section-number-3">3.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-orga2805ee" class="outline-3">
|
||||
<h3 id="orga2805ee"><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-org97eecaa" class="outline-4">
|
||||
<h4 id="org97eecaa"><span class="section-number-4">3.10.1</span> Get</h4>
|
||||
<div id="outline-container-org909fed7" class="outline-4">
|
||||
<h4 id="org909fed7"><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-orgc36b34a" class="outline-4">
|
||||
<h4 id="orgc36b34a"><span class="section-number-4">3.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div id="outline-container-org7387991" class="outline-4">
|
||||
<h4 id="org7387991"><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="orga9d02c4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd0c47ed" 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-org8ce1686" class="outline-4">
|
||||
<h4 id="org8ce1686"><span class="section-number-4">3.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div id="outline-container-orgba5dfef" class="outline-4">
|
||||
<h4 id="orgba5dfef"><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="orgb05c090" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge78896e" 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-orgbcf4b02" class="outline-4">
|
||||
<h4 id="orgbcf4b02"><span class="section-number-4">3.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div id="outline-container-org62fb7fb" class="outline-4">
|
||||
<h4 id="org62fb7fb"><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="org1995e3c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf2e5d26" 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-orgdbb78c1" class="outline-4">
|
||||
<h4 id="orgdbb78c1"><span class="section-number-4">3.10.5</span> Compute tmp<sub>c</sub></h4>
|
||||
<div id="outline-container-orgf170606" class="outline-4">
|
||||
<h4 id="orgf170606"><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="org8b7c070" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org580d1ca" 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-orgeb6d012" class="outline-4">
|
||||
<h4 id="orgeb6d012"><span class="section-number-4">3.10.6</span> Compute dtmp<sub>c</sub></h4>
|
||||
<div id="outline-container-org7a1b9a3" class="outline-4">
|
||||
<h4 id="org7a1b9a3"><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="orgb561071" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7addf0e" 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-orgdab410c" class="outline-4">
|
||||
<h4 id="orgdab410c"><span class="section-number-4">3.10.7</span> Test</h4>
|
||||
<div id="outline-container-orga19d2e8" class="outline-4">
|
||||
<h4 id="orga19d2e8"><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-org62cb996" class="outline-3">
|
||||
<h3 id="org62cb996"><span class="section-number-3">3.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-org61bb321" class="outline-3">
|
||||
<h3 id="org61bb321"><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-org76d365c" class="outline-4">
|
||||
<h4 id="org76d365c"><span class="section-number-4">3.11.1</span> Get</h4>
|
||||
<div id="outline-container-org7d029bb" class="outline-4">
|
||||
<h4 id="org7d029bb"><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-orgebb37fe" class="outline-4">
|
||||
<h4 id="orgebb37fe"><span class="section-number-4">3.11.2</span> Compute naive</h4>
|
||||
<div id="outline-container-orgc0c8d90" class="outline-4">
|
||||
<h4 id="orgc0c8d90"><span class="section-number-4">3.11.2</span> Compute naive</h4>
|
||||
<div class="outline-text-4" id="text-3-11-2">
|
||||
<table id="org58c7da2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org59e01c4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4348,10 +4348,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge320625" class="outline-4">
|
||||
<h4 id="orge320625"><span class="section-number-4">3.11.3</span> Compute</h4>
|
||||
<div id="outline-container-org9592aa3" class="outline-4">
|
||||
<h4 id="org9592aa3"><span class="section-number-4">3.11.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-11-3">
|
||||
<table id="orgfd63ceb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf752786" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4540,8 +4540,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org455ccda" class="outline-4">
|
||||
<h4 id="org455ccda"><span class="section-number-4">3.11.4</span> Test</h4>
|
||||
<div id="outline-container-org8e19a89" class="outline-4">
|
||||
<h4 id="org8e19a89"><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-org3cb9b6a" class="outline-3">
|
||||
<h3 id="org3cb9b6a"><span class="section-number-3">3.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div id="outline-container-orgb7380a9" class="outline-3">
|
||||
<h3 id="orgb7380a9"><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-org3696d17" class="outline-4">
|
||||
<h4 id="org3696d17"><span class="section-number-4">3.12.1</span> Get</h4>
|
||||
<div id="outline-container-orgd420788" class="outline-4">
|
||||
<h4 id="orgd420788"><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-orgd2605d9" class="outline-4">
|
||||
<h4 id="orgd2605d9"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
|
||||
<div id="outline-container-org94efe34" class="outline-4">
|
||||
<h4 id="org94efe34"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
|
||||
<div class="outline-text-4" id="text-3-12-2">
|
||||
<table id="orgf52c0ec" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2faa494" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4819,10 +4819,10 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org4de9af1" class="outline-4">
|
||||
<h4 id="org4de9af1"><span class="section-number-4">3.12.3</span> Compute</h4>
|
||||
<div id="outline-container-org96e55ba" class="outline-4">
|
||||
<h4 id="org96e55ba"><span class="section-number-4">3.12.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-12-3">
|
||||
<table id="orge9e2011" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc960b09" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5048,8 +5048,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org5b0565d" class="outline-4">
|
||||
<h4 id="org5b0565d"><span class="section-number-4">3.12.4</span> Test</h4>
|
||||
<div id="outline-container-org7dd48a3" class="outline-4">
|
||||
<h4 id="org7dd48a3"><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: 2022-04-20 Wed 13:58</p>
|
||||
<p class="date">Created: 2022-04-20 Wed 14:17</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>
|
||||
<!-- 2022-04-20 Wed 13:57 -->
|
||||
<!-- 2022-04-20 Wed 14:17 -->
|
||||
<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="#orge24c907">1. Context</a>
|
||||
<li><a href="#orge35d6bc">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgbff2bcc">1.1. Data structure</a></li>
|
||||
<li><a href="#orge7413cb">1.1. Data structure</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4803d2f">2. Computation</a>
|
||||
<li><a href="#org2bdcbc0">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org8c22c84">2.1. Kinetic energy</a>
|
||||
<li><a href="#org70768f7">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org14b3502">2.1.1. Get</a></li>
|
||||
<li><a href="#orgc4a2602">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgaf5a65c">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgd1d3d16">2.1.4. Test</a></li>
|
||||
<li><a href="#org12530dc">2.1.1. Get</a></li>
|
||||
<li><a href="#org6504139">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgf2d0ac5">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orga633ba4">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org82caecb">2.2. Potential energy</a>
|
||||
<li><a href="#orgad4e49f">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgd0ded6c">2.2.1. Get</a></li>
|
||||
<li><a href="#org4c3f24f">2.2.2. Provide</a></li>
|
||||
<li><a href="#orga86623c">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org72c33cc">2.2.4. Test</a></li>
|
||||
<li><a href="#org57870fa">2.2.1. Get</a></li>
|
||||
<li><a href="#org2893d45">2.2.2. Provide</a></li>
|
||||
<li><a href="#org72fc9ac">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org1d8c119">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdcc34f6">2.3. Local energy</a>
|
||||
<li><a href="#orgabf829e">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org52a9ef6">2.3.1. Get</a></li>
|
||||
<li><a href="#orgbb97839">2.3.2. Provide</a></li>
|
||||
<li><a href="#org86d1e23">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org4898a04">2.3.4. Test</a></li>
|
||||
<li><a href="#org83fbc72">2.3.1. Get</a></li>
|
||||
<li><a href="#orgc7d9a70">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgc80908c">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org21a6b73">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org05f5a97">2.4. Drift vector</a>
|
||||
<li><a href="#org214799e">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#orga646e81">2.4.1. Get</a></li>
|
||||
<li><a href="#org2842b82">2.4.2. Provide</a></li>
|
||||
<li><a href="#org41f5859">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org7b65a6d">2.4.4. Test</a></li>
|
||||
<li><a href="#orgdf4e04b">2.4.1. Get</a></li>
|
||||
<li><a href="#org0a486a2">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgaf01552">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgc0432aa">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-orge24c907" class="outline-2">
|
||||
<h2 id="orge24c907"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orge35d6bc" class="outline-2">
|
||||
<h2 id="orge35d6bc"><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-orgbff2bcc" class="outline-3">
|
||||
<h3 id="orgbff2bcc"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orge7413cb" class="outline-3">
|
||||
<h3 id="orge7413cb"><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-org4803d2f" class="outline-2">
|
||||
<h2 id="org4803d2f"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org2bdcbc0" class="outline-2">
|
||||
<h2 id="org2bdcbc0"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org8c22c84" class="outline-3">
|
||||
<h3 id="org8c22c84"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org70768f7" class="outline-3">
|
||||
<h3 id="org70768f7"><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-org14b3502" class="outline-4">
|
||||
<h4 id="org14b3502"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org12530dc" class="outline-4">
|
||||
<h4 id="org12530dc"><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-orgc4a2602" class="outline-4">
|
||||
<h4 id="orgc4a2602"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org6504139" class="outline-4">
|
||||
<h4 id="org6504139"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaf5a65c" class="outline-4">
|
||||
<h4 id="orgaf5a65c"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-orgf2d0ac5" class="outline-4">
|
||||
<h4 id="orgf2d0ac5"><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="org1948b59" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfa19f09" 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-orgd1d3d16" class="outline-4">
|
||||
<h4 id="orgd1d3d16"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orga633ba4" class="outline-4">
|
||||
<h4 id="orga633ba4"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org82caecb" class="outline-3">
|
||||
<h3 id="org82caecb"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-orgad4e49f" class="outline-3">
|
||||
<h3 id="orgad4e49f"><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-orgd0ded6c" class="outline-4">
|
||||
<h4 id="orgd0ded6c"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org57870fa" class="outline-4">
|
||||
<h4 id="org57870fa"><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-org4c3f24f" class="outline-4">
|
||||
<h4 id="org4c3f24f"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org2893d45" class="outline-4">
|
||||
<h4 id="org2893d45"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga86623c" class="outline-4">
|
||||
<h4 id="orga86623c"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org72fc9ac" class="outline-4">
|
||||
<h4 id="org72fc9ac"><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="org014740a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5cdb124" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -949,12 +949,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org72c33cc" class="outline-4">
|
||||
<h4 id="org72c33cc"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org1d8c119" class="outline-4">
|
||||
<h4 id="org1d8c119"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgdcc34f6" class="outline-3">
|
||||
<h3 id="orgdcc34f6"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-orgabf829e" class="outline-3">
|
||||
<h3 id="orgabf829e"><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-org52a9ef6" class="outline-4">
|
||||
<h4 id="org52a9ef6"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org83fbc72" class="outline-4">
|
||||
<h4 id="org83fbc72"><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-orgbb97839" class="outline-4">
|
||||
<h4 id="orgbb97839"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgc7d9a70" class="outline-4">
|
||||
<h4 id="orgc7d9a70"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org86d1e23" class="outline-4">
|
||||
<h4 id="org86d1e23"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-orgc80908c" class="outline-4">
|
||||
<h4 id="orgc80908c"><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="org686ab3e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org581f725" 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-org4898a04" class="outline-4">
|
||||
<h4 id="org4898a04"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org21a6b73" class="outline-4">
|
||||
<h4 id="org21a6b73"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org05f5a97" class="outline-3">
|
||||
<h3 id="org05f5a97"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org214799e" class="outline-3">
|
||||
<h3 id="org214799e"><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-orga646e81" class="outline-4">
|
||||
<h4 id="orga646e81"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgdf4e04b" class="outline-4">
|
||||
<h4 id="orgdf4e04b"><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-org2842b82" class="outline-4">
|
||||
<h4 id="org2842b82"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org0a486a2" class="outline-4">
|
||||
<h4 id="org0a486a2"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org41f5859" class="outline-4">
|
||||
<h4 id="org41f5859"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-orgaf01552" class="outline-4">
|
||||
<h4 id="orgaf01552"><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="org63473a2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4fbe982" 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-org7b65a6d" class="outline-4">
|
||||
<h4 id="org7b65a6d"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-orgc0432aa" class="outline-4">
|
||||
<h4 id="orgc0432aa"><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: 2022-04-20 Wed 13:57</p>
|
||||
<p class="date">Created: 2022-04-20 Wed 14:17</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>
|
||||
<!-- 2022-04-20 Wed 13:58 -->
|
||||
<!-- 2022-04-20 Wed 14:17 -->
|
||||
<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="#org55172bc">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org0a9ef26">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org4db4f48">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org0cf11a0">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgaac521e">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org7ae3baa">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org55172bc" class="outline-2">
|
||||
<h2 id="org55172bc"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org0cf11a0" class="outline-2">
|
||||
<h2 id="org0cf11a0"><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-org0a9ef26" class="outline-2">
|
||||
<h2 id="org0a9ef26"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-orgaac521e" class="outline-2">
|
||||
<h2 id="orgaac521e"><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-org4db4f48" class="outline-2">
|
||||
<h2 id="org4db4f48"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org7ae3baa" class="outline-2">
|
||||
<h2 id="org7ae3baa"><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: 2022-04-20 Wed 13:58</p>
|
||||
<p class="date">Created: 2022-04-20 Wed 14:17</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>
|
||||
<!-- 2022-04-20 Wed 13:57 -->
|
||||
<!-- 2022-04-20 Wed 14:17 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Molecular Orbitals</title>
|
||||
@ -311,26 +311,26 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orga48ab63">1. Context</a>
|
||||
<li><a href="#orgf0d0233">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgf12f157">1.1. Data structure</a></li>
|
||||
<li><a href="#org4ecf36a">1.2. Access functions</a>
|
||||
<li><a href="#orgcf4e0d4">1.1. Data structure</a></li>
|
||||
<li><a href="#orged9047d">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org5090ea5">1.2.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org69056fa">1.2.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf88dc6f">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org6e61db9">1.3. Initialization functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org25446b7">2. Computation</a>
|
||||
<li><a href="#orgca40395">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgb535a4e">2.1. Computation of MOs</a>
|
||||
<li><a href="#orgb0df000">2.1. Computation of MOs</a>
|
||||
<ul>
|
||||
<li><a href="#orgb4b5f83">2.1.1. Get</a></li>
|
||||
<li><a href="#org1b9ef43">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgf4d9c6e">2.1.3. Compute</a></li>
|
||||
<li><a href="#orgfe22d77">2.1.4. HPC version</a></li>
|
||||
<li><a href="#orgb349d6b">2.1.5. Test</a></li>
|
||||
<li><a href="#org298cce2">2.1.1. Get</a></li>
|
||||
<li><a href="#org750f194">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgc6baff2">2.1.3. Compute</a></li>
|
||||
<li><a href="#org4f8dbf8">2.1.4. HPC version</a></li>
|
||||
<li><a href="#org4a53a40">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -339,8 +339,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga48ab63" class="outline-2">
|
||||
<h2 id="orga48ab63"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgf0d0233" class="outline-2">
|
||||
<h2 id="orgf0d0233"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -408,8 +408,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf12f157" class="outline-3">
|
||||
<h3 id="orgf12f157"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgcf4e0d4" class="outline-3">
|
||||
<h3 id="orgcf4e0d4"><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> {
|
||||
@ -459,8 +459,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4ecf36a" class="outline-3">
|
||||
<h3 id="org4ecf36a"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orged9047d" class="outline-3">
|
||||
<h3 id="orged9047d"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data for the AOs have been provided, the following
|
||||
@ -473,8 +473,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5090ea5" class="outline-4">
|
||||
<h4 id="org5090ea5"><span class="section-number-4">1.2.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org69056fa" class="outline-4">
|
||||
<h4 id="org69056fa"><span class="section-number-4">1.2.1</span> Fortran interfaces</h4>
|
||||
<div class="outline-text-4" id="text-1-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -496,7 +496,7 @@ function returns <code>true</code>.
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> coefficient(*)</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(int), <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> size_max</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> size_max</span>
|
||||
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_get_mo_basis_coefficient</span>
|
||||
<span style="color: #a020f0;">end interface</span>
|
||||
|
||||
@ -506,8 +506,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf88dc6f" class="outline-3">
|
||||
<h3 id="orgf88dc6f"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org6e61db9" class="outline-3">
|
||||
<h3 id="org6e61db9"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -528,16 +528,16 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org25446b7" class="outline-2">
|
||||
<h2 id="org25446b7"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgca40395" class="outline-2">
|
||||
<h2 id="orgca40395"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgb535a4e" class="outline-3">
|
||||
<h3 id="orgb535a4e"><span class="section-number-3">2.1</span> Computation of MOs</h3>
|
||||
<div id="outline-container-orgb0df000" class="outline-3">
|
||||
<h3 id="orgb0df000"><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-orgb4b5f83" class="outline-4">
|
||||
<h4 id="orgb4b5f83"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org298cce2" class="outline-4">
|
||||
<h4 id="org298cce2"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -561,14 +561,14 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b9ef43" class="outline-4">
|
||||
<h4 id="org1b9ef43"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org750f194" class="outline-4">
|
||||
<h4 id="org750f194"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf4d9c6e" class="outline-4">
|
||||
<h4 id="orgf4d9c6e"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-orgc6baff2" class="outline-4">
|
||||
<h4 id="orgc6baff2"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgd982ea7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9d53bea" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -735,8 +735,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgfe22d77" class="outline-4">
|
||||
<h4 id="orgfe22d77"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div id="outline-container-org4f8dbf8" class="outline-4">
|
||||
<h4 id="org4f8dbf8"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -881,15 +881,15 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb349d6b" class="outline-4">
|
||||
<h4 id="orgb349d6b"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org4a53a40" class="outline-4">
|
||||
<h4 id="org4a53a40"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-04-20 Wed 13:57</p>
|
||||
<p class="date">Created: 2022-04-20 Wed 14:17</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>
|
||||
<!-- 2022-04-20 Wed 13:57 -->
|
||||
<!-- 2022-04-20 Wed 14:17 -->
|
||||
<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="#orgd82519e">1. Context</a>
|
||||
<li><a href="#org7e2af80">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgc8c3651">1.1. Data structure</a></li>
|
||||
<li><a href="#org79a18f5">1.2. Access functions</a></li>
|
||||
<li><a href="#org4f77fe8">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org36b5b68">1.4. Test</a></li>
|
||||
<li><a href="#orgb95da52">1.1. Data structure</a></li>
|
||||
<li><a href="#org979462b">1.2. Access functions</a></li>
|
||||
<li><a href="#org67edd79">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org3b7d8a7">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9119d40">2. Computation</a>
|
||||
<li><a href="#orgfc4390e">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgc6d07d6">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org34251f9">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org49a46db">2.1.1. Get</a></li>
|
||||
<li><a href="#org0887413">2.1.2. Compute</a></li>
|
||||
<li><a href="#org24cc453">2.1.3. Test</a></li>
|
||||
<li><a href="#org4224246">2.1.1. Get</a></li>
|
||||
<li><a href="#org46d9c7a">2.1.2. Compute</a></li>
|
||||
<li><a href="#org5ad4e5e">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org82f8ef1">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<li><a href="#org619aded">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org8bfd4da">2.2.1. Get</a></li>
|
||||
<li><a href="#orgac7519d">2.2.2. Compute</a></li>
|
||||
<li><a href="#org91fe590">2.2.3. Test</a></li>
|
||||
<li><a href="#orgef4abb4">2.2.1. Get</a></li>
|
||||
<li><a href="#orge5e8b15">2.2.2. Compute</a></li>
|
||||
<li><a href="#org37e374f">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org06abc0c">2.3. Nuclear repulsion energy</a>
|
||||
<li><a href="#orgccca3bc">2.3. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org4e8891c">2.3.1. Get</a></li>
|
||||
<li><a href="#org4ba4930">2.3.2. Compute</a></li>
|
||||
<li><a href="#org48ebe6d">2.3.3. Test</a></li>
|
||||
<li><a href="#org4dcf481">2.3.1. Get</a></li>
|
||||
<li><a href="#orge95d777">2.3.2. Compute</a></li>
|
||||
<li><a href="#orge0681ea">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-orgd82519e" class="outline-2">
|
||||
<h2 id="orgd82519e"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org7e2af80" class="outline-2">
|
||||
<h2 id="org7e2af80"><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-orgc8c3651" class="outline-3">
|
||||
<h3 id="orgc8c3651"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgb95da52" class="outline-3">
|
||||
<h3 id="orgb95da52"><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-org79a18f5" class="outline-3">
|
||||
<h3 id="org79a18f5"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org979462b" class="outline-3">
|
||||
<h3 id="org979462b"><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-org4f77fe8" class="outline-3">
|
||||
<h3 id="org4f77fe8"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org67edd79" class="outline-3">
|
||||
<h3 id="org67edd79"><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-org36b5b68" class="outline-3">
|
||||
<h3 id="org36b5b68"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org3b7d8a7" class="outline-3">
|
||||
<h3 id="org3b7d8a7"><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-org9119d40" class="outline-2">
|
||||
<h2 id="org9119d40"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgfc4390e" class="outline-2">
|
||||
<h2 id="orgfc4390e"><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-orgc6d07d6" class="outline-3">
|
||||
<h3 id="orgc6d07d6"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org34251f9" class="outline-3">
|
||||
<h3 id="org34251f9"><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-org49a46db" class="outline-4">
|
||||
<h4 id="org49a46db"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org4224246" class="outline-4">
|
||||
<h4 id="org4224246"><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-org0887413" class="outline-4">
|
||||
<h4 id="org0887413"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org46d9c7a" class="outline-4">
|
||||
<h4 id="org46d9c7a"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgeb802b2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9a141ff" 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-org24cc453" class="outline-4">
|
||||
<h4 id="org24cc453"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org5ad4e5e" class="outline-4">
|
||||
<h4 id="org5ad4e5e"><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-org82f8ef1" class="outline-3">
|
||||
<h3 id="org82f8ef1"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org619aded" class="outline-3">
|
||||
<h3 id="org619aded"><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-org8bfd4da" class="outline-4">
|
||||
<h4 id="org8bfd4da"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgef4abb4" class="outline-4">
|
||||
<h4 id="orgef4abb4"><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-orgac7519d" class="outline-4">
|
||||
<h4 id="orgac7519d"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orge5e8b15" class="outline-4">
|
||||
<h4 id="orge5e8b15"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org40358c5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga8a5d03" 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-org91fe590" class="outline-4">
|
||||
<h4 id="org91fe590"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org37e374f" class="outline-4">
|
||||
<h4 id="org37e374f"><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-org06abc0c" class="outline-3">
|
||||
<h3 id="org06abc0c"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-orgccca3bc" class="outline-3">
|
||||
<h3 id="orgccca3bc"><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-org4e8891c" class="outline-4">
|
||||
<h4 id="org4e8891c"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org4dcf481" class="outline-4">
|
||||
<h4 id="org4dcf481"><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-org4ba4930" class="outline-4">
|
||||
<h4 id="org4ba4930"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orge95d777" class="outline-4">
|
||||
<h4 id="orge95d777"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org1369ecd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc824de9" 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-org48ebe6d" class="outline-4">
|
||||
<h4 id="org48ebe6d"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orge0681ea" class="outline-4">
|
||||
<h4 id="orge0681ea"><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: 2022-04-20 Wed 13:57</p>
|
||||
<p class="date">Created: 2022-04-20 Wed 14:17</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>
|
||||
<!-- 2022-04-20 Wed 13:57 -->
|
||||
<!-- 2022-04-20 Wed 14:17 -->
|
||||
<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="#orgb344344">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgc66484e">2. Precision</a></li>
|
||||
<li><a href="#org847b274">3. Range</a></li>
|
||||
<li><a href="#org75c5ad7">4. Helper functions</a></li>
|
||||
<li><a href="#org43c4dbc">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgfe9f078">2. Precision</a></li>
|
||||
<li><a href="#org4c4dabd">3. Range</a></li>
|
||||
<li><a href="#org64c8b74">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb344344" class="outline-2">
|
||||
<h2 id="orgb344344"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org43c4dbc" class="outline-2">
|
||||
<h2 id="org43c4dbc"><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="org5fdac72" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org454acfa" 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-orgc66484e" class="outline-2">
|
||||
<h2 id="orgc66484e"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orgfe9f078" class="outline-2">
|
||||
<h2 id="orgfe9f078"><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-org847b274" class="outline-2">
|
||||
<h2 id="org847b274"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org4c4dabd" class="outline-2">
|
||||
<h2 id="org4c4dabd"><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-org75c5ad7" class="outline-2">
|
||||
<h2 id="org75c5ad7"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org64c8b74" class="outline-2">
|
||||
<h2 id="org64c8b74"><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: 2022-04-20 Wed 13:57</p>
|
||||
<p class="date">Created: 2022-04-20 Wed 14:17</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>
|
||||
<!-- 2022-04-20 Wed 13:58 -->
|
||||
<!-- 2022-04-20 Wed 14:17 -->
|
||||
<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="#org6b45f90">1. Context</a>
|
||||
<li><a href="#orgb461cf0">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org831b37b">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd04635b">1.2. Access functions</a>
|
||||
<li><a href="#org689f374">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc376a54">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orga39d04f">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org56cee00">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#orgd3f434d">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orge283600">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgddd2f55">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org04e1af7">1.4. Test</a></li>
|
||||
<li><a href="#orgce98638">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgb4431c2">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6b45f90" class="outline-2">
|
||||
<h2 id="org6b45f90"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgb461cf0" class="outline-2">
|
||||
<h2 id="orgb461cf0"><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-org831b37b" class="outline-3">
|
||||
<h3 id="org831b37b"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org689f374" class="outline-3">
|
||||
<h3 id="org689f374"><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-orgd04635b" class="outline-3">
|
||||
<h3 id="orgd04635b"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgc376a54" class="outline-3">
|
||||
<h3 id="orgc376a54"><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-orga39d04f" class="outline-4">
|
||||
<h4 id="orga39d04f"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-orgd3f434d" class="outline-4">
|
||||
<h4 id="orgd3f434d"><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-org56cee00" class="outline-4">
|
||||
<h4 id="org56cee00"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-orge283600" class="outline-4">
|
||||
<h4 id="orge283600"><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-orgddd2f55" class="outline-3">
|
||||
<h3 id="orgddd2f55"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgce98638" class="outline-3">
|
||||
<h3 id="orgce98638"><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
|
||||
@ -626,8 +626,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org04e1af7" class="outline-3">
|
||||
<h3 id="org04e1af7"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgb4431c2" class="outline-3">
|
||||
<h3 id="orgb4431c2"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -686,7 +686,7 @@ rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord3,
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-04-20 Wed 13:58</p>
|
||||
<p class="date">Created: 2022-04-20 Wed 14:17</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>
|
||||
<!-- 2022-04-20 Wed 13:58 -->
|
||||
<!-- 2022-04-20 Wed 14:17 -->
|
||||
<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="#orgfa2ea07">1. Headers</a></li>
|
||||
<li><a href="#orgabd7b83">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org76bad80">1. Headers</a></li>
|
||||
<li><a href="#orga6fa219">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org1abf80f">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#org1ea878e">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#org7a35b46">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orged1c8f2">2.1.2. C header</a></li>
|
||||
<li><a href="#org6ed1b07">2.1.3. C source</a></li>
|
||||
<li><a href="#orgab408da">2.1.4. Performance</a></li>
|
||||
<li><a href="#org474f8dc">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgbe1519e">2.1.2. C header</a></li>
|
||||
<li><a href="#orgba3144d">2.1.3. C source</a></li>
|
||||
<li><a href="#org7bd6f99">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org73bb50e">3. Woodbury 2x2</a>
|
||||
<li><a href="#org5dd056c">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org316e1d5">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#org0bde7ee">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org72578dd">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb458df0">3.1.2. C header</a></li>
|
||||
<li><a href="#orgf2d1cb6">3.1.3. C source</a></li>
|
||||
<li><a href="#org7114453">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgc36450f">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org137c206">3.1.2. C header</a></li>
|
||||
<li><a href="#orgc75ed2c">3.1.3. C source</a></li>
|
||||
<li><a href="#org16a5d60">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf01d30d">4. Woodbury 3x3</a>
|
||||
<li><a href="#org14f845d">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org66b991c">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#org22c581e">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org5004758">4.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc14dcae">4.1.2. C header</a></li>
|
||||
<li><a href="#orgcc6a720">4.1.3. C source</a></li>
|
||||
<li><a href="#org3121487">4.1.4. Performance…</a></li>
|
||||
<li><a href="#org2c4c8b8">4.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb819c3c">4.1.2. C header</a></li>
|
||||
<li><a href="#orgf997a76">4.1.3. C source</a></li>
|
||||
<li><a href="#org6494796">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc1ee4c2">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#org8cc05c5">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org15c312b">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#orgbd5cffb">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgc6181b9">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org9b635a5">5.1.2. C header</a></li>
|
||||
<li><a href="#org3ff9a3e">5.1.3. C source</a></li>
|
||||
<li><a href="#org69c9a27">5.1.4. Performance…</a></li>
|
||||
<li><a href="#org9315f5f">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org32084a5">5.1.2. C header</a></li>
|
||||
<li><a href="#orgf80f1fe">5.1.3. C source</a></li>
|
||||
<li><a href="#orgac20200">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge781799">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#org08f794b">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org8dc2b79">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#org874fe39">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#org0e2e970">6.1.1. Requirements</a></li>
|
||||
<li><a href="#orge8464c5">6.1.2. C header</a></li>
|
||||
<li><a href="#org1287341">6.1.3. C source</a></li>
|
||||
<li><a href="#orga0e1607">6.1.4. Performance…</a></li>
|
||||
<li><a href="#org7b710a1">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org5738c84">6.1.2. C header</a></li>
|
||||
<li><a href="#org21c19ea">6.1.3. C source</a></li>
|
||||
<li><a href="#org59f5aac">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0617e04">7. Helper Functions</a>
|
||||
<li><a href="#org6d4447c">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#org5406759">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#org7d17d86">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org7089cda">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orga30c123">7.1.2. C header</a></li>
|
||||
<li><a href="#org7b342eb">7.1.3. C source</a></li>
|
||||
<li><a href="#org266e58f">7.1.4. Performance</a></li>
|
||||
<li><a href="#org5c6caeb">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org4df86d3">7.1.2. C header</a></li>
|
||||
<li><a href="#org6a304ac">7.1.3. C source</a></li>
|
||||
<li><a href="#orgac4d3da">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6b48d00">8. End of files</a></li>
|
||||
<li><a href="#org5292aad">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfa2ea07" class="outline-2">
|
||||
<h2 id="orgfa2ea07"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org76bad80" class="outline-2">
|
||||
<h2 id="org76bad80"><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-orgabd7b83" class="outline-2">
|
||||
<h2 id="orgabd7b83"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-orga6fa219" class="outline-2">
|
||||
<h2 id="orga6fa219"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org1abf80f" class="outline-3">
|
||||
<h3 id="org1abf80f"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-org1ea878e" class="outline-3">
|
||||
<h3 id="org1ea878e"><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="orgcdc3351" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf027a2a" 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-org7a35b46" class="outline-4">
|
||||
<h4 id="org7a35b46"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org474f8dc" class="outline-4">
|
||||
<h4 id="org474f8dc"><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-orged1c8f2" class="outline-4">
|
||||
<h4 id="orged1c8f2"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgbe1519e" class="outline-4">
|
||||
<h4 id="orgbe1519e"><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-org6ed1b07" class="outline-4">
|
||||
<h4 id="org6ed1b07"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgba3144d" class="outline-4">
|
||||
<h4 id="orgba3144d"><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-orgab408da" class="outline-4">
|
||||
<h4 id="orgab408da"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org7bd6f99" class="outline-4">
|
||||
<h4 id="org7bd6f99"><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-org73bb50e" class="outline-2">
|
||||
<h2 id="org73bb50e"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org5dd056c" class="outline-2">
|
||||
<h2 id="org5dd056c"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org316e1d5" class="outline-3">
|
||||
<h3 id="org316e1d5"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-org0bde7ee" class="outline-3">
|
||||
<h3 id="org0bde7ee"><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="orgd62ee5e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org75d2404" 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-org72578dd" class="outline-4">
|
||||
<h4 id="org72578dd"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgc36450f" class="outline-4">
|
||||
<h4 id="orgc36450f"><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-orgb458df0" class="outline-4">
|
||||
<h4 id="orgb458df0"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org137c206" class="outline-4">
|
||||
<h4 id="org137c206"><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-orgf2d1cb6" class="outline-4">
|
||||
<h4 id="orgf2d1cb6"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgc75ed2c" class="outline-4">
|
||||
<h4 id="orgc75ed2c"><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-org7114453" class="outline-4">
|
||||
<h4 id="org7114453"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org16a5d60" class="outline-4">
|
||||
<h4 id="org16a5d60"><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-orgf01d30d" class="outline-2">
|
||||
<h2 id="orgf01d30d"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org14f845d" class="outline-2">
|
||||
<h2 id="org14f845d"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org66b991c" class="outline-3">
|
||||
<h3 id="org66b991c"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-org22c581e" class="outline-3">
|
||||
<h3 id="org22c581e"><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="org6e15fe7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6cd3946" 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-org5004758" class="outline-4">
|
||||
<h4 id="org5004758"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org2c4c8b8" class="outline-4">
|
||||
<h4 id="org2c4c8b8"><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-orgc14dcae" class="outline-4">
|
||||
<h4 id="orgc14dcae"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgb819c3c" class="outline-4">
|
||||
<h4 id="orgb819c3c"><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-orgcc6a720" class="outline-4">
|
||||
<h4 id="orgcc6a720"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgf997a76" class="outline-4">
|
||||
<h4 id="orgf997a76"><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-org3121487" class="outline-4">
|
||||
<h4 id="org3121487"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org6494796" class="outline-4">
|
||||
<h4 id="org6494796"><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-orgc1ee4c2" class="outline-2">
|
||||
<h2 id="orgc1ee4c2"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-org8cc05c5" class="outline-2">
|
||||
<h2 id="org8cc05c5"><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-org15c312b" class="outline-3">
|
||||
<h3 id="org15c312b"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-orgbd5cffb" class="outline-3">
|
||||
<h3 id="orgbd5cffb"><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="orgf70a7fa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge753db3" 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-orgc6181b9" class="outline-4">
|
||||
<h4 id="orgc6181b9"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org9315f5f" class="outline-4">
|
||||
<h4 id="org9315f5f"><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-org9b635a5" class="outline-4">
|
||||
<h4 id="org9b635a5"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-org32084a5" class="outline-4">
|
||||
<h4 id="org32084a5"><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-org3ff9a3e" class="outline-4">
|
||||
<h4 id="org3ff9a3e"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgf80f1fe" class="outline-4">
|
||||
<h4 id="orgf80f1fe"><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-org69c9a27" class="outline-4">
|
||||
<h4 id="org69c9a27"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgac20200" class="outline-4">
|
||||
<h4 id="orgac20200"><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-orge781799" class="outline-2">
|
||||
<h2 id="orge781799"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-org08f794b" class="outline-2">
|
||||
<h2 id="org08f794b"><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-org8dc2b79" class="outline-3">
|
||||
<h3 id="org8dc2b79"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-org874fe39" class="outline-3">
|
||||
<h3 id="org874fe39"><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="org28e6ecb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbd84002" 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-org0e2e970" class="outline-4">
|
||||
<h4 id="org0e2e970"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org7b710a1" class="outline-4">
|
||||
<h4 id="org7b710a1"><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-orge8464c5" class="outline-4">
|
||||
<h4 id="orge8464c5"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-org5738c84" class="outline-4">
|
||||
<h4 id="org5738c84"><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-org1287341" class="outline-4">
|
||||
<h4 id="org1287341"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-org21c19ea" class="outline-4">
|
||||
<h4 id="org21c19ea"><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-orga0e1607" class="outline-4">
|
||||
<h4 id="orga0e1607"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org59f5aac" class="outline-4">
|
||||
<h4 id="org59f5aac"><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-org0617e04" class="outline-2">
|
||||
<h2 id="org0617e04"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-org6d4447c" class="outline-2">
|
||||
<h2 id="org6d4447c"><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-org5406759" class="outline-3">
|
||||
<h3 id="org5406759"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-org7d17d86" class="outline-3">
|
||||
<h3 id="org7d17d86"><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="org69e2e7c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcfee51b" 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-org7089cda" class="outline-4">
|
||||
<h4 id="org7089cda"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org5c6caeb" class="outline-4">
|
||||
<h4 id="org5c6caeb"><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-orga30c123" class="outline-4">
|
||||
<h4 id="orga30c123"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-org4df86d3" class="outline-4">
|
||||
<h4 id="org4df86d3"><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-org7b342eb" class="outline-4">
|
||||
<h4 id="org7b342eb"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-org6a304ac" class="outline-4">
|
||||
<h4 id="org6a304ac"><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-org266e58f" class="outline-4">
|
||||
<h4 id="org266e58f"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgac4d3da" class="outline-4">
|
||||
<h4 id="orgac4d3da"><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-org6b48d00" class="outline-2">
|
||||
<h2 id="org6b48d00"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-org5292aad" class="outline-2">
|
||||
<h2 id="org5292aad"><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: 2022-04-20 Wed 13:58</p>
|
||||
<p class="date">Created: 2022-04-20 Wed 14:17</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>
|
||||
<!-- 2022-04-20 Wed 13:58 -->
|
||||
<!-- 2022-04-20 Wed 14:17 -->
|
||||
<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="#org4fc84e2">1. CHBrClF</a>
|
||||
<li><a href="#orgcd12012">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org5bf89fc">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgdb23ffa">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgfcc56e7">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org1d60b18">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org87bef5a">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org0876ae5">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org53f9948">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org4e0bdfd">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org996f0a3">2. N2</a>
|
||||
<li><a href="#org2d56674">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org724bd84">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgb173abf">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org0c691b2">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org9d2713a">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org8a8abf3">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgdfd5f65">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4fc84e2" class="outline-2">
|
||||
<h2 id="org4fc84e2"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-orgcd12012" class="outline-2">
|
||||
<h2 id="orgcd12012"><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-org5bf89fc" class="outline-3">
|
||||
<h3 id="org5bf89fc"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org87bef5a" class="outline-3">
|
||||
<h3 id="org87bef5a"><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-orgdb23ffa" class="outline-3">
|
||||
<h3 id="orgdb23ffa"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org0876ae5" class="outline-3">
|
||||
<h3 id="org0876ae5"><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-orgfcc56e7" class="outline-3">
|
||||
<h3 id="orgfcc56e7"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org53f9948" class="outline-3">
|
||||
<h3 id="org53f9948"><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-org1d60b18" class="outline-3">
|
||||
<h3 id="org1d60b18"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org4e0bdfd" class="outline-3">
|
||||
<h3 id="org4e0bdfd"><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-org996f0a3" class="outline-2">
|
||||
<h2 id="org996f0a3"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org2d56674" class="outline-2">
|
||||
<h2 id="org2d56674"><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-org724bd84" class="outline-3">
|
||||
<h3 id="org724bd84"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org9d2713a" class="outline-3">
|
||||
<h3 id="org9d2713a"><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-orgb173abf" class="outline-3">
|
||||
<h3 id="orgb173abf"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org8a8abf3" class="outline-3">
|
||||
<h3 id="org8a8abf3"><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-org0c691b2" class="outline-3">
|
||||
<h3 id="org0c691b2"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-orgdfd5f65" class="outline-3">
|
||||
<h3 id="orgdfd5f65"><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: 2022-04-20 Wed 13:58</p>
|
||||
<p class="date">Created: 2022-04-20 Wed 14:17</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>
|
||||
<!-- 2022-04-20 Wed 13:58 -->
|
||||
<!-- 2022-04-20 Wed 14:17 -->
|
||||
<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="#orga6c87aa">1. Local functions</a>
|
||||
<li><a href="#org2dfb7ff">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org0cbaa44">1.1. Open file</a></li>
|
||||
<li><a href="#org62018df">1.2. Electron</a></li>
|
||||
<li><a href="#org3c35288">1.3. Nucleus</a>
|
||||
<li><a href="#org2d61075">1.1. Open file</a></li>
|
||||
<li><a href="#org5427d75">1.2. Electron</a></li>
|
||||
<li><a href="#org146a5f1">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#orgd4580a2">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgbb57665">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org152da74">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org90b7b4e">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org077d4a6">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org839b31f">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6e3c793">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org4d7f788">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org4028970">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org3b25b38">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgdfb3b74">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orge714285">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgc9f1637">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgf9ce3d0">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orga72dfd0">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org91e42e1">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgec9f358">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org04bea3a">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org2ae8334">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgd8a1dc3">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org5b5829d">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org24385f4">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org583bfa5">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org2994c65">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org32f730f">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org2b22ad4">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org0a05a99">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org75f853c">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgeee9dab">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org235c10e">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org457a6c2">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org993871b">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org553fdc0">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orga3e8e90">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgdf547f0">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgd385742">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb470af8">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orgb8eae1c">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org50bea3c">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org3025fcc">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org04e8a1f">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgd68f81b">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaf45257">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org575a86f">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org036d81c">2. Read everything</a></li>
|
||||
<li><a href="#org976bb50">3. Test</a>
|
||||
<li><a href="#org0de37c5">2. Read everything</a></li>
|
||||
<li><a href="#orge192c33">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org53ff7d0">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgc458b7d">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org7cded91">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org61dcfe2">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org6d6abf0">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org4c6b089">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org8103302">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org014155d">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-orga6c87aa" class="outline-2">
|
||||
<h2 id="orga6c87aa"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org2dfb7ff" class="outline-2">
|
||||
<h2 id="org2dfb7ff"><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-org0cbaa44" class="outline-3">
|
||||
<h3 id="org0cbaa44"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org2d61075" class="outline-3">
|
||||
<h3 id="org2d61075"><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-org62018df" class="outline-3">
|
||||
<h3 id="org62018df"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org5427d75" class="outline-3">
|
||||
<h3 id="org5427d75"><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-org3c35288" class="outline-3">
|
||||
<h3 id="org3c35288"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org146a5f1" class="outline-3">
|
||||
<h3 id="org146a5f1"><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-orgd4580a2" class="outline-4">
|
||||
<h4 id="orgd4580a2"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org90b7b4e" class="outline-4">
|
||||
<h4 id="org90b7b4e"><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-orgbb57665" class="outline-4">
|
||||
<h4 id="orgbb57665"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org077d4a6" class="outline-4">
|
||||
<h4 id="org077d4a6"><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-org152da74" class="outline-4">
|
||||
<h4 id="org152da74"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org839b31f" class="outline-4">
|
||||
<h4 id="org839b31f"><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-org6e3c793" class="outline-3">
|
||||
<h3 id="org6e3c793"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org4d7f788" class="outline-3">
|
||||
<h3 id="org4d7f788"><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-org4028970" class="outline-4">
|
||||
<h4 id="org4028970"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org583bfa5" class="outline-4">
|
||||
<h4 id="org583bfa5"><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-org3b25b38" class="outline-4">
|
||||
<h4 id="org3b25b38"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org2994c65" class="outline-4">
|
||||
<h4 id="org2994c65"><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-orgdfb3b74" class="outline-4">
|
||||
<h4 id="orgdfb3b74"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org32f730f" class="outline-4">
|
||||
<h4 id="org32f730f"><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-orge714285" class="outline-4">
|
||||
<h4 id="orge714285"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org2b22ad4" class="outline-4">
|
||||
<h4 id="org2b22ad4"><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-orgc9f1637" class="outline-4">
|
||||
<h4 id="orgc9f1637"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org0a05a99" class="outline-4">
|
||||
<h4 id="org0a05a99"><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-orgf9ce3d0" class="outline-4">
|
||||
<h4 id="orgf9ce3d0"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org75f853c" class="outline-4">
|
||||
<h4 id="org75f853c"><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-orga72dfd0" class="outline-4">
|
||||
<h4 id="orga72dfd0"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-orgeee9dab" class="outline-4">
|
||||
<h4 id="orgeee9dab"><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-org91e42e1" class="outline-4">
|
||||
<h4 id="org91e42e1"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org235c10e" class="outline-4">
|
||||
<h4 id="org235c10e"><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-orgec9f358" class="outline-4">
|
||||
<h4 id="orgec9f358"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org457a6c2" class="outline-4">
|
||||
<h4 id="org457a6c2"><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-org04bea3a" class="outline-4">
|
||||
<h4 id="org04bea3a"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org993871b" class="outline-4">
|
||||
<h4 id="org993871b"><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-org2ae8334" class="outline-4">
|
||||
<h4 id="org2ae8334"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org553fdc0" class="outline-4">
|
||||
<h4 id="org553fdc0"><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-orgd8a1dc3" class="outline-4">
|
||||
<h4 id="orgd8a1dc3"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-orga3e8e90" class="outline-4">
|
||||
<h4 id="orga3e8e90"><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-org5b5829d" class="outline-4">
|
||||
<h4 id="org5b5829d"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-orgdf547f0" class="outline-4">
|
||||
<h4 id="orgdf547f0"><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-org24385f4" class="outline-4">
|
||||
<h4 id="org24385f4"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-orgd385742" class="outline-4">
|
||||
<h4 id="orgd385742"><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-orgb470af8" class="outline-3">
|
||||
<h3 id="orgb470af8"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgb8eae1c" class="outline-3">
|
||||
<h3 id="orgb8eae1c"><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-org50bea3c" class="outline-4">
|
||||
<h4 id="org50bea3c"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org04e8a1f" class="outline-4">
|
||||
<h4 id="org04e8a1f"><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-org3025fcc" class="outline-4">
|
||||
<h4 id="org3025fcc"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-orgd68f81b" class="outline-4">
|
||||
<h4 id="orgd68f81b"><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-orgaf45257" class="outline-3">
|
||||
<h3 id="orgaf45257"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org575a86f" class="outline-3">
|
||||
<h3 id="org575a86f"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org036d81c" class="outline-2">
|
||||
<h2 id="org036d81c"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org0de37c5" class="outline-2">
|
||||
<h2 id="org0de37c5"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1570,8 +1570,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org976bb50" class="outline-2">
|
||||
<h2 id="org976bb50"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-orge192c33" class="outline-2">
|
||||
<h2 id="orge192c33"><span class="section-number-2">3</span> Test</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO
|
||||
@ -1605,8 +1605,8 @@ rc = qmckl_trexio_read(context, fname, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org53ff7d0" class="outline-4">
|
||||
<h4 id="org53ff7d0"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org6d6abf0" class="outline-4">
|
||||
<h4 id="org6d6abf0"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div class="outline-text-4" id="text-3-0-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Electrons\n"</span>);
|
||||
@ -1624,8 +1624,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc458b7d" class="outline-4">
|
||||
<h4 id="orgc458b7d"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org4c6b089" class="outline-4">
|
||||
<h4 id="org4c6b089"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div class="outline-text-4" id="text-3-0-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Nuclei\n"</span>);
|
||||
@ -1665,8 +1665,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7cded91" class="outline-4">
|
||||
<h4 id="org7cded91"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org8103302" class="outline-4">
|
||||
<h4 id="org8103302"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Atomic basis\n"</span>);
|
||||
@ -1774,8 +1774,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org61dcfe2" class="outline-4">
|
||||
<h4 id="org61dcfe2"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org014155d" class="outline-4">
|
||||
<h4 id="org014155d"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
||||
@ -1805,7 +1805,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-04-20 Wed 13:58</p>
|
||||
<p class="date">Created: 2022-04-20 Wed 14:17</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>
|
||||
<!-- 2022-04-20 Wed 13:57 -->
|
||||
<!-- 2022-04-20 Wed 14:17 -->
|
||||
<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="#orgb4352ac">1. Verificarlo probes</a>
|
||||
<li><a href="#org7e2f345">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org8665efe">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgfed0915">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org3ee4b1e">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orga7040d0">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org2707dd8">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org2b91bec">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org1be8379">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org6a91d52">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgdd8e2f9">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgdffd8a0">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="#orgbde6f7a">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org8a07274">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb4352ac" class="outline-2">
|
||||
<h2 id="orgb4352ac"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org7e2f345" class="outline-2">
|
||||
<h2 id="org7e2f345"><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-org8665efe" class="outline-3">
|
||||
<h3 id="org8665efe"><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-org2b91bec" class="outline-3">
|
||||
<h3 id="org2b91bec"><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-orgfed0915" class="outline-3">
|
||||
<h3 id="orgfed0915"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org1be8379" class="outline-3">
|
||||
<h3 id="org1be8379"><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-org3ee4b1e" class="outline-3">
|
||||
<h3 id="org3ee4b1e"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org6a91d52" class="outline-3">
|
||||
<h3 id="org6a91d52"><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-orga7040d0" class="outline-3">
|
||||
<h3 id="orga7040d0"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-orgdd8e2f9" class="outline-3">
|
||||
<h3 id="orgdd8e2f9"><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-org2707dd8" class="outline-3">
|
||||
<h3 id="org2707dd8"><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-orgdffd8a0" class="outline-3">
|
||||
<h3 id="orgdffd8a0"><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-orgbde6f7a" class="outline-2">
|
||||
<h2 id="orgbde6f7a"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org8a07274" class="outline-2">
|
||||
<h2 id="org8a07274"><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: 2022-04-20 Wed 13:57</p>
|
||||
<p class="date">Created: 2022-04-20 Wed 14:17</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