mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2025-04-28 19:34:46 +02:00
Deploying to gh-pages from @ TREX-CoE/qmckl@c8a452dc55 🚀
This commit is contained in:
scemama
parent
15b658d59f
commit
9ba9d42bac
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-02-14 Mon 23:46 -->
|
||||
<!-- 2022-02-15 Tue 10:11 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>QMCkl source code documentation</title>
|
||||
@ -361,7 +361,7 @@ and bug reports should be submitted at
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-14 Mon 23:46</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 10:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-02-14 Mon 23:46 -->
|
||||
<!-- 2022-02-15 Tue 10:11 -->
|
||||
<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="#org509b7fa">1. Installing QMCkl</a>
|
||||
<li><a href="#org78d158a">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#orgb520c27">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org901f10a">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#orgeebd851">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org45af7ad">1.2. Installing from the source repository (for developers)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org382af53">2. Using QMCkl</a></li>
|
||||
<li><a href="#orgcb509b3">3. Developing in QMCkl</a>
|
||||
<li><a href="#orgbc50a4a">2. Using QMCkl</a></li>
|
||||
<li><a href="#org7dc1762">3. Developing in QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#orga018b17">3.1. Literate programming</a></li>
|
||||
<li><a href="#org541a2cc">3.2. Source code editing</a></li>
|
||||
<li><a href="#orgcac879b">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org5bb41b8">3.4. Coding rules</a></li>
|
||||
<li><a href="#orgdf797b2">3.5. Design of the library</a></li>
|
||||
<li><a href="#org309531d">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org31dfeef">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org47e4b35">3.8. Global state</a></li>
|
||||
<li><a href="#org22e14fd">3.9. Headers</a></li>
|
||||
<li><a href="#org5383398">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org5fa94fd">3.11. High-level functions</a></li>
|
||||
<li><a href="#org0ae834c">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org98925d2">3.13. Algorithms</a></li>
|
||||
<li><a href="#orgc4bad0b">3.1. Literate programming</a></li>
|
||||
<li><a href="#org7dd431d">3.2. Source code editing</a></li>
|
||||
<li><a href="#orgc1bbd57">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#orgfffce77">3.4. Coding rules</a></li>
|
||||
<li><a href="#orgecb918a">3.5. Design of the library</a></li>
|
||||
<li><a href="#org31dba07">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org53a45a3">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org00057cc">3.8. Global state</a></li>
|
||||
<li><a href="#orgf62f26d">3.9. Headers</a></li>
|
||||
<li><a href="#org5324c6d">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org0dff139">3.11. High-level functions</a></li>
|
||||
<li><a href="#org9430e62">3.12. Numerical precision</a></li>
|
||||
<li><a href="#orgd2491d3">3.13. Algorithms</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org509b7fa" class="outline-2">
|
||||
<h2 id="org509b7fa"><span class="section-number-2">1</span> Installing QMCkl</h2>
|
||||
<div id="outline-container-org78d158a" class="outline-2">
|
||||
<h2 id="org78d158a"><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-orgb520c27" class="outline-3">
|
||||
<h3 id="orgb520c27"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
|
||||
<div id="outline-container-orgeebd851" class="outline-3">
|
||||
<h3 id="orgeebd851"><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-org901f10a" class="outline-3">
|
||||
<h3 id="org901f10a"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
|
||||
<div id="outline-container-org45af7ad" class="outline-3">
|
||||
<h3 id="org45af7ad"><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-org382af53" class="outline-2">
|
||||
<h2 id="org382af53"><span class="section-number-2">2</span> Using QMCkl</h2>
|
||||
<div id="outline-container-orgbc50a4a" class="outline-2">
|
||||
<h2 id="orgbc50a4a"><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-orgcb509b3" class="outline-2">
|
||||
<h2 id="orgcb509b3"><span class="section-number-2">3</span> Developing in QMCkl</h2>
|
||||
<div id="outline-container-org7dc1762" class="outline-2">
|
||||
<h2 id="org7dc1762"><span class="section-number-2">3</span> Developing in QMCkl</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orga018b17" class="outline-3">
|
||||
<h3 id="orga018b17"><span class="section-number-3">3.1</span> Literate programming</h3>
|
||||
<div id="outline-container-orgc4bad0b" class="outline-3">
|
||||
<h3 id="orgc4bad0b"><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-org541a2cc" class="outline-3">
|
||||
<h3 id="org541a2cc"><span class="section-number-3">3.2</span> Source code editing</h3>
|
||||
<div id="outline-container-org7dd431d" class="outline-3">
|
||||
<h3 id="org7dd431d"><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-orgcac879b" class="outline-3">
|
||||
<h3 id="orgcac879b"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
|
||||
<div id="outline-container-orgc1bbd57" class="outline-3">
|
||||
<h3 id="orgc1bbd57"><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-org5bb41b8" class="outline-3">
|
||||
<h3 id="org5bb41b8"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-orgfffce77" class="outline-3">
|
||||
<h3 id="orgfffce77"><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-orgdf797b2" class="outline-3">
|
||||
<h3 id="orgdf797b2"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-orgecb918a" class="outline-3">
|
||||
<h3 id="orgecb918a"><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-org309531d" class="outline-3">
|
||||
<h3 id="org309531d"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org31dba07" class="outline-3">
|
||||
<h3 id="org31dba07"><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-org31dfeef" class="outline-3">
|
||||
<h3 id="org31dfeef"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org53a45a3" class="outline-3">
|
||||
<h3 id="org53a45a3"><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-org47e4b35" class="outline-3">
|
||||
<h3 id="org47e4b35"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org00057cc" class="outline-3">
|
||||
<h3 id="org00057cc"><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="org3898b3b">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org07bca70">=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-org22e14fd" class="outline-3">
|
||||
<h3 id="org22e14fd"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-orgf62f26d" class="outline-3">
|
||||
<h3 id="orgf62f26d"><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-org5383398" class="outline-3">
|
||||
<h3 id="org5383398"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org5324c6d" class="outline-3">
|
||||
<h3 id="org5324c6d"><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="#org3898b3b"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org07bca70"><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-org5fa94fd" class="outline-3">
|
||||
<h3 id="org5fa94fd"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org0dff139" class="outline-3">
|
||||
<h3 id="org0dff139"><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-org0ae834c" class="outline-3">
|
||||
<h3 id="org0ae834c"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org9430e62" class="outline-3">
|
||||
<h3 id="org9430e62"><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="#org3898b3b"><code>context</code></a> variable.
|
||||
specified in the <a href="#org07bca70"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -896,8 +896,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org98925d2" class="outline-3">
|
||||
<h3 id="org98925d2"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-orgd2491d3" class="outline-3">
|
||||
<h3 id="orgd2491d3"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-3-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -913,7 +913,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-14 Mon 23:46</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 10:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
170
qmckl_ao.html
170
qmckl_ao.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-02-14 Mon 23:46 -->
|
||||
<!-- 2022-02-15 Tue 10:11 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Atomic Orbitals</title>
|
||||
@ -333,59 +333,59 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org9aeb487">1. Introduction</a></li>
|
||||
<li><a href="#org2159e08">2. Context</a>
|
||||
<li><a href="#orgf6832da">1. Introduction</a></li>
|
||||
<li><a href="#org5c9e698">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org6379823">2.1. Constant data</a>
|
||||
<li><a href="#org590f09d">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#orgbeb6f34">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org0882348">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org4723b89">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgc149bfe">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org8fe59c6">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org39c8366">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org76836ca">2.1.2. Access functions</a>
|
||||
<li><a href="#org3d65a02">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org711006a">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org6f6924c">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org015e21a">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orga018d24">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga133e75">2.2. Computed data</a>
|
||||
<li><a href="#orgbff60cd">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org9b4b065">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgc3eedd2">2.2.2. Access functions</a></li>
|
||||
<li><a href="#orga1e0d39">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgd2aebcc">2.2.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcd4696b">3. Radial part</a>
|
||||
<li><a href="#org0dd23b2">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org390200c">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgb829bad">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org62a9922">3.3. Computation of shells</a></li>
|
||||
<li><a href="#orgebf4dfa">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org08caf43">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org9380964">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfe6f126">4. Polynomial part</a>
|
||||
<li><a href="#orgb3b557b">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orge794a40">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgcd3d192">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org91289a9">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgecdb16f">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org07be2dc">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#orgdb6c2a0">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org2231718">5.1. Unoptimized version</a></li>
|
||||
<li><a href="#org4e81cce">5.2. HPC version</a></li>
|
||||
<li><a href="#org6805bbb">5.3. Interfaces</a></li>
|
||||
<li><a href="#org8e16752">5.1. Unoptimized version</a></li>
|
||||
<li><a href="#org88a67ac">5.2. HPC version</a></li>
|
||||
<li><a href="#orgf0bbcd3">5.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9aeb487" class="outline-2">
|
||||
<h2 id="org9aeb487"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-orgf6832da" class="outline-2">
|
||||
<h2 id="orgf6832da"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The atomic basis set is defined as a list of shells. Each shell \(s\) is
|
||||
@ -438,19 +438,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2159e08" class="outline-2">
|
||||
<h2 id="org2159e08"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org5c9e698" class="outline-2">
|
||||
<h2 id="org5c9e698"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org6379823" class="outline-3">
|
||||
<h3 id="org6379823"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org590f09d" class="outline-3">
|
||||
<h3 id="org590f09d"><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="orgca33bd0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdcfa195" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -624,7 +624,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="orgf9d2eee"><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="org406c2f1"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$);
|
||||
|
||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_$V$</span> ( <span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -661,7 +661,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="orga7210e3"><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="orgd6076c5"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
|
||||
@ -699,17 +699,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbeb6f34" class="outline-4">
|
||||
<h4 id="orgbeb6f34"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org0882348" class="outline-4">
|
||||
<h4 id="org0882348"><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="#org2159e08">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org5c9e698">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4723b89" class="outline-5">
|
||||
<h5 id="org4723b89"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org8fe59c6" class="outline-5">
|
||||
<h5 id="org8fe59c6"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-1">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -833,8 +833,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc149bfe" class="outline-5">
|
||||
<h5 id="orgc149bfe"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org39c8366" class="outline-5">
|
||||
<h5 id="org39c8366"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1017,17 +1017,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org76836ca" class="outline-4">
|
||||
<h4 id="org76836ca"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org3d65a02" class="outline-4">
|
||||
<h4 id="org3d65a02"><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="#org2159e08">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org5c9e698">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org711006a" class="outline-5">
|
||||
<h5 id="org711006a"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org015e21a" class="outline-5">
|
||||
<h5 id="org015e21a"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1149,8 +1149,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6f6924c" class="outline-5">
|
||||
<h5 id="org6f6924c"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orga018d24" class="outline-5">
|
||||
<h5 id="orga018d24"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1334,8 +1334,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga133e75" class="outline-3">
|
||||
<h3 id="orga133e75"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-orgbff60cd" class="outline-3">
|
||||
<h3 id="orgbff60cd"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following data is computed as described in the next sections:
|
||||
@ -1399,8 +1399,8 @@ The following data is computed as described in the next sections:
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org9b4b065" class="outline-4">
|
||||
<h4 id="org9b4b065"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-orga1e0d39" class="outline-4">
|
||||
<h4 id="orga1e0d39"><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-orgc3eedd2" class="outline-4">
|
||||
<h4 id="orgc3eedd2"><span class="section-number-4">2.2.2</span> Access functions</h4>
|
||||
<div id="outline-container-orgd2aebcc" class="outline-4">
|
||||
<h4 id="orgd2aebcc"><span class="section-number-4">2.2.2</span> Access functions</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1428,7 +1428,7 @@ the context.
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of primitive
|
||||
basis functions evaluated at the current coordinates.
|
||||
See section <a href="#orgb829bad">3.2</a>.
|
||||
See section <a href="#org08caf43">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1441,7 +1441,7 @@ See section <a href="#orgb829bad">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org62a9922">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org9380964">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1455,19 +1455,19 @@ evaluated at the current coordinates. See section <a href="#org62a9922">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="#org07be2dc">5</a>.
|
||||
See section <a href="#orgdb6c2a0">5</a>.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcd4696b" class="outline-2">
|
||||
<h2 id="orgcd4696b"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org0dd23b2" class="outline-2">
|
||||
<h2 id="org0dd23b2"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org390200c" class="outline-3">
|
||||
<h3 id="org390200c"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-orgebf4dfa" class="outline-3">
|
||||
<h3 id="orgebf4dfa"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
||||
@ -1638,10 +1638,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb829bad" class="outline-3">
|
||||
<h3 id="orgb829bad"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org08caf43" class="outline-3">
|
||||
<h3 id="org08caf43"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="orgda5243a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org671ae40" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1800,10 +1800,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org62a9922" class="outline-3">
|
||||
<h3 id="org62a9922"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org9380964" class="outline-3">
|
||||
<h3 id="org9380964"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="orgd785eb6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3093949" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2055,8 +2055,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfe6f126" class="outline-2">
|
||||
<h2 id="orgfe6f126"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-orgb3b557b" class="outline-2">
|
||||
<h2 id="orgb3b557b"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Going from the atomic basis set to AOs implies a systematic
|
||||
@ -2076,8 +2076,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge794a40" class="outline-3">
|
||||
<h3 id="orge794a40"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org91289a9" class="outline-3">
|
||||
<h3 id="org91289a9"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
||||
@ -2089,7 +2089,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="org66c9fe9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc51eb77" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2227,8 +2227,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcd3d192" class="outline-3">
|
||||
<h3 id="orgcd3d192"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-orgecdb16f" class="outline-3">
|
||||
<h3 id="orgecdb16f"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div class="outline-text-3" id="text-4-2">
|
||||
<p>
|
||||
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
||||
@ -2273,7 +2273,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org8cdff2d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1e70b97" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2678,15 +2678,15 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org07be2dc" class="outline-2">
|
||||
<h2 id="org07be2dc"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orgdb6c2a0" class="outline-2">
|
||||
<h2 id="orgdb6c2a0"><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-org2231718" class="outline-3">
|
||||
<h3 id="org2231718"><span class="section-number-3">5.1</span> Unoptimized version</h3>
|
||||
<div id="outline-container-org8e16752" class="outline-3">
|
||||
<h3 id="org8e16752"><span class="section-number-3">5.1</span> Unoptimized version</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<table id="org784ffb2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga754906" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2951,10 +2951,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4e81cce" class="outline-3">
|
||||
<h3 id="org4e81cce"><span class="section-number-3">5.2</span> HPC version</h3>
|
||||
<div id="outline-container-org88a67ac" class="outline-3">
|
||||
<h3 id="org88a67ac"><span class="section-number-3">5.2</span> HPC version</h3>
|
||||
<div class="outline-text-3" id="text-5-2">
|
||||
<table id="orga668e3b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8f12d21" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3279,8 +3279,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6805bbb" class="outline-3">
|
||||
<h3 id="org6805bbb"><span class="section-number-3">5.3</span> Interfaces</h3>
|
||||
<div id="outline-container-orgf0bbcd3" class="outline-3">
|
||||
<h3 id="orgf0bbcd3"><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> (
|
||||
@ -3330,7 +3330,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-14 Mon 23:46</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 10:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
130
qmckl_blas.html
130
qmckl_blas.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-02-14 Mon 23:46 -->
|
||||
<!-- 2022-02-15 Tue 10:11 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>BLAS functions</title>
|
||||
@ -333,34 +333,34 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgebf24e0">1. Data types</a>
|
||||
<li><a href="#org38844f7">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#orgd7f2720">1.1. Vector</a></li>
|
||||
<li><a href="#org31d0bc4">1.2. Matrix</a></li>
|
||||
<li><a href="#org1708f83">1.3. Tensor</a></li>
|
||||
<li><a href="#org5337450">1.4. Reshaping</a>
|
||||
<li><a href="#org54e967f">1.1. Vector</a></li>
|
||||
<li><a href="#org608da68">1.2. Matrix</a></li>
|
||||
<li><a href="#org4f922c2">1.3. Tensor</a></li>
|
||||
<li><a href="#orge3bc50e">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org4ea9b85">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgd705861">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgf5f5519">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org404c0c7">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org6cf4488">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org9d3cf4e">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org9ee8004">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgba83200">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org65478b9">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org7a199cd">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org25ca9da">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgcb16dd0">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org81e2aad">1.5. Access macros</a></li>
|
||||
<li><a href="#orgd06020d">1.6. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org4493065">1.7. Tests</a></li>
|
||||
<li><a href="#org98db083">1.5. Access macros</a></li>
|
||||
<li><a href="#orgfd3c7db">1.6. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org3a06dd2">1.7. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org99e7f06">2. Matrix operations</a>
|
||||
<li><a href="#org53e487f">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org80448c9">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org94a950b">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orgfccbb3c">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org3f8ced8">2.4. <code>qmckl_transpose</code></a>
|
||||
<li><a href="#org9d5bf6b">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org1567150">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org82321d3">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org084f060">2.4. <code>qmckl_transpose</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf7aeb5d">2.4.1. Test</a></li>
|
||||
<li><a href="#org0ec1369">2.4.1. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -369,12 +369,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgebf24e0" class="outline-2">
|
||||
<h2 id="orgebf24e0"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org38844f7" class="outline-2">
|
||||
<h2 id="org38844f7"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgd7f2720" class="outline-3">
|
||||
<h3 id="orgd7f2720"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org54e967f" class="outline-3">
|
||||
<h3 id="org54e967f"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -483,8 +483,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org31d0bc4" class="outline-3">
|
||||
<h3 id="org31d0bc4"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org608da68" class="outline-3">
|
||||
<h3 id="org608da68"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -604,8 +604,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1708f83" class="outline-3">
|
||||
<h3 id="org1708f83"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org4f922c2" class="outline-3">
|
||||
<h3 id="org4f922c2"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -741,16 +741,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5337450" class="outline-3">
|
||||
<h3 id="org5337450"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-orge3bc50e" class="outline-3">
|
||||
<h3 id="orge3bc50e"><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-org4ea9b85" class="outline-4">
|
||||
<h4 id="org4ea9b85"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org9ee8004" class="outline-4">
|
||||
<h4 id="org9ee8004"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -786,8 +786,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd705861" class="outline-4">
|
||||
<h4 id="orgd705861"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-orgba83200" class="outline-4">
|
||||
<h4 id="orgba83200"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -825,8 +825,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf5f5519" class="outline-4">
|
||||
<h4 id="orgf5f5519"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org65478b9" class="outline-4">
|
||||
<h4 id="org65478b9"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -854,8 +854,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org404c0c7" class="outline-4">
|
||||
<h4 id="org404c0c7"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org7a199cd" class="outline-4">
|
||||
<h4 id="org7a199cd"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -893,8 +893,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6cf4488" class="outline-4">
|
||||
<h4 id="org6cf4488"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org25ca9da" class="outline-4">
|
||||
<h4 id="org25ca9da"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-4-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -927,8 +927,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9d3cf4e" class="outline-4">
|
||||
<h4 id="org9d3cf4e"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-orgcb16dd0" class="outline-4">
|
||||
<h4 id="orgcb16dd0"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-4-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -969,8 +969,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org81e2aad" class="outline-3">
|
||||
<h3 id="org81e2aad"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org98db083" class="outline-3">
|
||||
<h3 id="org98db083"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #0000ff;">qmckl_vec</span>(<span style="color: #a0522d;">v</span>, <span style="color: #a0522d;">i</span>) v.data[i]
|
||||
@ -984,8 +984,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd06020d" class="outline-3">
|
||||
<h3 id="orgd06020d"><span class="section-number-3">1.6</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-orgfd3c7db" class="outline-3">
|
||||
<h3 id="orgfd3c7db"><span class="section-number-3">1.6</span> Copy to/from to <code>double*</code></h3>
|
||||
<div class="outline-text-3" id="text-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1191,8 +1191,8 @@ Converts a matrix to a <code>double*</code>.
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-org4493065" class="outline-3">
|
||||
<h3 id="org4493065"><span class="section-number-3">1.7</span> Tests</h3>
|
||||
<div id="outline-container-org3a06dd2" class="outline-3">
|
||||
<h3 id="org3a06dd2"><span class="section-number-3">1.7</span> Tests</h3>
|
||||
<div class="outline-text-3" id="text-1-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1230,12 +1230,12 @@ Converts a matrix to a <code>double*</code>.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org99e7f06" class="outline-2">
|
||||
<h2 id="org99e7f06"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org53e487f" class="outline-2">
|
||||
<h2 id="org53e487f"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org80448c9" class="outline-3">
|
||||
<h3 id="org80448c9"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org9d5bf6b" class="outline-3">
|
||||
<h3 id="org9d5bf6b"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Matrix multiplication:
|
||||
@ -1247,7 +1247,7 @@ Matrix multiplication:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org0410f54" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6a1ac00" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1467,8 +1467,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org94a950b" class="outline-3">
|
||||
<h3 id="org94a950b"><span class="section-number-3">2.2</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org1567150" class="outline-3">
|
||||
<h3 id="org1567150"><span class="section-number-3">2.2</span> <code>qmckl_matmul</code></h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Matrix multiplication:
|
||||
@ -1480,7 +1480,7 @@ Matrix multiplication:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org5a7ede8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org66fcda7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1713,8 +1713,8 @@ Matrix multiplication:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfccbb3c" class="outline-3">
|
||||
<h3 id="orgfccbb3c"><span class="section-number-3">2.3</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org82321d3" class="outline-3">
|
||||
<h3 id="org82321d3"><span class="section-number-3">2.3</span> <code>qmckl_adjugate</code></h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
Given a matrix \(\mathbf{A}\), the adjugate matrix
|
||||
@ -1732,7 +1732,7 @@ of \(\mathbf{A}\).
|
||||
See also: <a href="https://en.wikipedia.org/wiki/Adjugate_matrix">https://en.wikipedia.org/wiki/Adjugate_matrix</a>
|
||||
</p>
|
||||
|
||||
<table id="org30acf4b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0b915e1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1985,8 +1985,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3f8ced8" class="outline-3">
|
||||
<h3 id="org3f8ced8"><span class="section-number-3">2.4</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org084f060" class="outline-3">
|
||||
<h3 id="org084f060"><span class="section-number-3">2.4</span> <code>qmckl_transpose</code></h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -2086,8 +2086,8 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf7aeb5d" class="outline-4">
|
||||
<h4 id="orgf7aeb5d"><span class="section-number-4">2.4.1</span> Test</h4>
|
||||
<div id="outline-container-org0ec1369" class="outline-4">
|
||||
<h4 id="org0ec1369"><span class="section-number-4">2.4.1</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -2121,7 +2121,7 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-14 Mon 23:46</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 10:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-02-14 Mon 23:46 -->
|
||||
<!-- 2022-02-15 Tue 10:11 -->
|
||||
<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="#org7fa8720">1. Context handling</a>
|
||||
<li><a href="#orgc7b81b3">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org73364bb">1.1. Data structure</a></li>
|
||||
<li><a href="#org9e2ed20">1.2. Creation</a></li>
|
||||
<li><a href="#orge3b9b92">1.3. Locking</a></li>
|
||||
<li><a href="#orge02b203">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org2355edf">1.5. Destroy</a></li>
|
||||
<li><a href="#orgfe63d59">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb3914c2">1.2. Creation</a></li>
|
||||
<li><a href="#orgeec784a">1.3. Locking</a></li>
|
||||
<li><a href="#org6af67b6">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org50fb68c">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7fa8720" class="outline-2">
|
||||
<h2 id="org7fa8720"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-orgc7b81b3" class="outline-2">
|
||||
<h2 id="orgc7b81b3"><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="org50cc436"><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="orgf72e142"><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-org73364bb" class="outline-3">
|
||||
<h3 id="org73364bb"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgfe63d59" class="outline-3">
|
||||
<h3 id="orgfe63d59"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
The context keeps a ``date'' that allows to check which data needs
|
||||
@ -367,7 +367,7 @@ coordinates are updated.
|
||||
|
||||
<p>
|
||||
When a new element is added to the context, the functions
|
||||
<a href="#org9e2ed20">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org2355edf">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#orge02b203">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
<a href="#orgb3914c2">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org50fb68c">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org6af67b6">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
should be updated inorder to make deep copies.
|
||||
</p>
|
||||
|
||||
@ -416,8 +416,8 @@ if the context is valid, <code>QMCKL_NULL_CONTEXT</code> otherwise.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9e2ed20" class="outline-3">
|
||||
<h3 id="org9e2ed20"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orgb3914c2" class="outline-3">
|
||||
<h3 id="orgb3914c2"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
@ -511,8 +511,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge3b9b92" class="outline-3">
|
||||
<h3 id="orge3b9b92"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orgeec784a" class="outline-3">
|
||||
<h3 id="orgeec784a"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
For thread safety, the context may be locked/unlocked. The lock is
|
||||
@ -557,8 +557,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge02b203" class="outline-3">
|
||||
<h3 id="orge02b203"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org6af67b6" class="outline-3">
|
||||
<h3 id="org6af67b6"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
<code>qmckl_context_copy</code> makes a deep copy of a context. It returns
|
||||
@ -606,8 +606,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org2355edf" class="outline-3">
|
||||
<h3 id="org2355edf"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org50fb68c" class="outline-3">
|
||||
<h3 id="org50fb68c"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||
@ -661,7 +661,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-14 Mon 23:46</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 10:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-02-14 Mon 23:46 -->
|
||||
<!-- 2022-02-15 Tue 10:11 -->
|
||||
<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="#org9749d3f">1. Context</a>
|
||||
<li><a href="#orgc24923d">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org6f87637">1.1. Data structure</a></li>
|
||||
<li><a href="#orge69ddaf">1.2. Access functions</a></li>
|
||||
<li><a href="#orga8b6cac">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org617f879">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org3c1af75">1.5. Test</a></li>
|
||||
<li><a href="#org6426945">1.1. Data structure</a></li>
|
||||
<li><a href="#org4aa35fa">1.2. Access functions</a></li>
|
||||
<li><a href="#org03bd82d">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org92cd3e3">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgdca8082">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc4b8490">2. Computation</a>
|
||||
<li><a href="#org882e135">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org0c4402b">2.1. Determinant matrix</a>
|
||||
<li><a href="#org603b081">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orge9b599a">2.1.1. Get</a></li>
|
||||
<li><a href="#org322e6b0">2.1.2. Provide</a></li>
|
||||
<li><a href="#org497c326">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org6b1dd00">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org0ec9a45">2.1.5. Test</a></li>
|
||||
<li><a href="#org134132b">2.1.1. Get</a></li>
|
||||
<li><a href="#orgb63a96f">2.1.2. Provide</a></li>
|
||||
<li><a href="#orga2d6d4e">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org45346f8">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgd1a099c">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org925e878">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#orge34f069">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org589696c">2.2.1. Get</a></li>
|
||||
<li><a href="#org1a65dad">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgc7d035d">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org6e3f4e2">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org2c381ad">2.2.1. Get</a></li>
|
||||
<li><a href="#orga7748ca">2.2.2. Provide</a></li>
|
||||
<li><a href="#org9c5456a">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org94841be">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-org9749d3f" class="outline-2">
|
||||
<h2 id="org9749d3f"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgc24923d" class="outline-2">
|
||||
<h2 id="orgc24923d"><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-org6f87637" class="outline-3">
|
||||
<h3 id="org6f87637"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org6426945" class="outline-3">
|
||||
<h3 id="org6426945"><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-orge69ddaf" class="outline-3">
|
||||
<h3 id="orge69ddaf"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org4aa35fa" class="outline-3">
|
||||
<h3 id="org4aa35fa"><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-orga8b6cac" class="outline-3">
|
||||
<h3 id="orga8b6cac"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org03bd82d" class="outline-3">
|
||||
<h3 id="org03bd82d"><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-org617f879" class="outline-3">
|
||||
<h3 id="org617f879"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org92cd3e3" class="outline-3">
|
||||
<h3 id="org92cd3e3"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org3c1af75" class="outline-3">
|
||||
<h3 id="org3c1af75"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orgdca8082" class="outline-3">
|
||||
<h3 id="orgdca8082"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc4b8490" class="outline-2">
|
||||
<h2 id="orgc4b8490"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org882e135" class="outline-2">
|
||||
<h2 id="org882e135"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org0c4402b" class="outline-3">
|
||||
<h3 id="org0c4402b"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org603b081" class="outline-3">
|
||||
<h3 id="org603b081"><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-orge9b599a" class="outline-4">
|
||||
<h4 id="orge9b599a"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org134132b" class="outline-4">
|
||||
<h4 id="org134132b"><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-org322e6b0" class="outline-4">
|
||||
<h4 id="org322e6b0"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgb63a96f" class="outline-4">
|
||||
<h4 id="orgb63a96f"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org497c326" class="outline-4">
|
||||
<h4 id="org497c326"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orga2d6d4e" class="outline-4">
|
||||
<h4 id="orga2d6d4e"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgdd1f1c7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4920515" 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-org6b1dd00" class="outline-4">
|
||||
<h4 id="org6b1dd00"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org45346f8" class="outline-4">
|
||||
<h4 id="org45346f8"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org47b2c98" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2686fbe" 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-org0ec9a45" class="outline-4">
|
||||
<h4 id="org0ec9a45"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-orgd1a099c" class="outline-4">
|
||||
<h4 id="orgd1a099c"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org925e878" class="outline-3">
|
||||
<h3 id="org925e878"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-orge34f069" class="outline-3">
|
||||
<h3 id="orge34f069"><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-org589696c" class="outline-4">
|
||||
<h4 id="org589696c"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org2c381ad" class="outline-4">
|
||||
<h4 id="org2c381ad"><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-org1a65dad" class="outline-4">
|
||||
<h4 id="org1a65dad"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orga7748ca" class="outline-4">
|
||||
<h4 id="orga7748ca"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc7d035d" class="outline-4">
|
||||
<h4 id="orgc7d035d"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org9c5456a" class="outline-4">
|
||||
<h4 id="org9c5456a"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org03c5dd9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbf3be5d" 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-org6e3f4e2" class="outline-4">
|
||||
<h4 id="org6e3f4e2"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org94841be" class="outline-4">
|
||||
<h4 id="org94841be"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org34d4f55" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc47d643" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1387,7 +1387,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-14 Mon 23:46</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 10:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-02-14 Mon 23:46 -->
|
||||
<!-- 2022-02-15 Tue 10:11 -->
|
||||
<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="#org89e8ddd">1. Squared distance</a>
|
||||
<li><a href="#org6f13819">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org6e24a9f">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org8b5ac81">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org2a1bbbf">1.1.1. Performance</a></li>
|
||||
<li><a href="#org82ab594">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org544ed92">2. Distance</a>
|
||||
<li><a href="#org8edd3ff">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orga846ba8">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org7cc6df1">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org23a4e88">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgcff6c94">2.1.2. C header</a></li>
|
||||
<li><a href="#orga2889f8">2.1.3. Source</a></li>
|
||||
<li><a href="#orgb586550">2.1.4. Performance</a></li>
|
||||
<li><a href="#orge180024">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc4b4f74">2.1.2. C header</a></li>
|
||||
<li><a href="#org9521973">2.1.3. Source</a></li>
|
||||
<li><a href="#org25a78b2">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6870742">3. Rescaled Distance</a>
|
||||
<li><a href="#orga9eaa1e">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org1cdef51">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#orgd00d23f">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#orge93952a">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org033ae59">3.1.2. C header</a></li>
|
||||
<li><a href="#orgb2949e9">3.1.3. Source</a></li>
|
||||
<li><a href="#org4394671">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgeb4d07a">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org9dfd3c8">3.1.2. C header</a></li>
|
||||
<li><a href="#org1bff5f5">3.1.3. Source</a></li>
|
||||
<li><a href="#org0806b80">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2957ad9">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org2ebde4f">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org77f7f4a">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#orgf6d669c">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org89e8ddd" class="outline-2">
|
||||
<h2 id="org89e8ddd"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org6f13819" class="outline-2">
|
||||
<h2 id="org6f13819"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org6e24a9f" class="outline-3">
|
||||
<h3 id="org6e24a9f"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org8b5ac81" class="outline-3">
|
||||
<h3 id="org8b5ac81"><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="org1a2142d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge9506b3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -659,8 +659,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2a1bbbf" class="outline-4">
|
||||
<h4 id="org2a1bbbf"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org82ab594" class="outline-4">
|
||||
<h4 id="org82ab594"><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-org544ed92" class="outline-2">
|
||||
<h2 id="org544ed92"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org8edd3ff" class="outline-2">
|
||||
<h2 id="org8edd3ff"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orga846ba8" class="outline-3">
|
||||
<h3 id="orga846ba8"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org7cc6df1" class="outline-3">
|
||||
<h3 id="org7cc6df1"><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="orge05e52d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org704750f" 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-org23a4e88" class="outline-4">
|
||||
<h4 id="org23a4e88"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orge180024" class="outline-4">
|
||||
<h4 id="orge180024"><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-orgcff6c94" class="outline-4">
|
||||
<h4 id="orgcff6c94"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgc4b4f74" class="outline-4">
|
||||
<h4 id="orgc4b4f74"><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-orga2889f8" class="outline-4">
|
||||
<h4 id="orga2889f8"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org9521973" class="outline-4">
|
||||
<h4 id="org9521973"><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-orgb586550" class="outline-4">
|
||||
<h4 id="orgb586550"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org25a78b2" class="outline-4">
|
||||
<h4 id="org25a78b2"><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-org6870742" class="outline-2">
|
||||
<h2 id="org6870742"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-orga9eaa1e" class="outline-2">
|
||||
<h2 id="orga9eaa1e"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org1cdef51" class="outline-3">
|
||||
<h3 id="org1cdef51"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-orgd00d23f" class="outline-3">
|
||||
<h3 id="orgd00d23f"><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="org3196df6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgca012c7" 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-orge93952a" class="outline-4">
|
||||
<h4 id="orge93952a"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgeb4d07a" class="outline-4">
|
||||
<h4 id="orgeb4d07a"><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-org033ae59" class="outline-4">
|
||||
<h4 id="org033ae59"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org9dfd3c8" class="outline-4">
|
||||
<h4 id="org9dfd3c8"><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-orgb2949e9" class="outline-4">
|
||||
<h4 id="orgb2949e9"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org1bff5f5" class="outline-4">
|
||||
<h4 id="org1bff5f5"><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-org4394671" class="outline-4">
|
||||
<h4 id="org4394671"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org0806b80" class="outline-4">
|
||||
<h4 id="org0806b80"><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-org2957ad9" class="outline-2">
|
||||
<h2 id="org2957ad9"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org2ebde4f" class="outline-2">
|
||||
<h2 id="org2ebde4f"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org77f7f4a" class="outline-3">
|
||||
<h3 id="org77f7f4a"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-orgf6d669c" class="outline-3">
|
||||
<h3 id="orgf6d669c"><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="org7341c5e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org06f0669" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1776,7 +1776,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-14 Mon 23:46</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 10:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-02-14 Mon 23:46 -->
|
||||
<!-- 2022-02-15 Tue 10:11 -->
|
||||
<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="#org705a7eb">1. Context</a>
|
||||
<li><a href="#orgb00bbb8">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org2558c90">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb39d50c">1.2. Access functions</a>
|
||||
<li><a href="#org49ef65c">1.1. Data structure</a></li>
|
||||
<li><a href="#org25d478b">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgcdc724b">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#orgbfa6b0e">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org576ab60">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org78c3845">1.2.4. Electron coordinates</a></li>
|
||||
<li><a href="#orgc2cd72e">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#orge03fa71">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org69617e0">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org030158d">1.2.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9acff5a">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org47d2914">1.4. Test</a></li>
|
||||
<li><a href="#org95e8f62">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orged4d51d">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2f1c073">2. Computation</a>
|
||||
<li><a href="#org748686b">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org15fa338">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orgcd572b9">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgac3b7ff">2.1.1. Get</a></li>
|
||||
<li><a href="#org64a20d7">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgb655a38">2.1.3. Test</a></li>
|
||||
<li><a href="#orgd042c9a">2.1.1. Get</a></li>
|
||||
<li><a href="#orga8a1b83">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgc58579d">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org70a23e9">2.2. Electron-electron rescaled distances</a>
|
||||
<li><a href="#org668aea1">2.2. Electron-electron rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org451dfd7">2.2.1. Get</a></li>
|
||||
<li><a href="#org73ec829">2.2.2. Compute</a></li>
|
||||
<li><a href="#orga2da675">2.2.3. Test</a></li>
|
||||
<li><a href="#orgfcb46e5">2.2.1. Get</a></li>
|
||||
<li><a href="#orgf8e335b">2.2.2. Compute</a></li>
|
||||
<li><a href="#org908002d">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf0da72c">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#orgfd110fe">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#orgd43f456">2.3.1. Get</a></li>
|
||||
<li><a href="#org4b2590d">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgf30c14a">2.3.3. Test</a></li>
|
||||
<li><a href="#org4c2b151">2.3.1. Get</a></li>
|
||||
<li><a href="#orgbc43cb4">2.3.2. Compute</a></li>
|
||||
<li><a href="#org86c714c">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org441d8b3">2.4. Electron-electron potential</a>
|
||||
<li><a href="#org706bda2">2.4. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org0e7226c">2.4.1. Get</a></li>
|
||||
<li><a href="#orgcb245c3">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgda29316">2.4.3. Test</a></li>
|
||||
<li><a href="#org385f0ed">2.4.1. Get</a></li>
|
||||
<li><a href="#org40d1011">2.4.2. Compute</a></li>
|
||||
<li><a href="#org24a2b84">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org986f555">2.5. Electron-nucleus distances</a>
|
||||
<li><a href="#org10c515d">2.5. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgb72756b">2.5.1. Get</a></li>
|
||||
<li><a href="#org69ff5f6">2.5.2. Compute</a></li>
|
||||
<li><a href="#org2450eb2">2.5.3. Test</a></li>
|
||||
<li><a href="#org9e94567">2.5.1. Get</a></li>
|
||||
<li><a href="#orgd3b46ec">2.5.2. Compute</a></li>
|
||||
<li><a href="#org842ce37">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbb2c288">2.6. Electron-nucleus rescaled distances</a>
|
||||
<li><a href="#orgd135aee">2.6. Electron-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org4823a69">2.6.1. Get</a></li>
|
||||
<li><a href="#orgf0699b6">2.6.2. Compute</a></li>
|
||||
<li><a href="#org5543164">2.6.3. Test</a></li>
|
||||
<li><a href="#org287f17a">2.6.1. Get</a></li>
|
||||
<li><a href="#org86e9ce1">2.6.2. Compute</a></li>
|
||||
<li><a href="#orgf0a57e1">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge86a25a">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#org28a263e">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org662b6dc">2.7.1. Get</a></li>
|
||||
<li><a href="#org77a6202">2.7.2. Compute</a></li>
|
||||
<li><a href="#org249650d">2.7.3. Test</a></li>
|
||||
<li><a href="#org116faa3">2.7.1. Get</a></li>
|
||||
<li><a href="#org69df05b">2.7.2. Compute</a></li>
|
||||
<li><a href="#org3f44a3f">2.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org62464e7">2.8. Electron-nucleus potential</a>
|
||||
<li><a href="#org7bc92b5">2.8. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org561fbea">2.8.1. Get</a></li>
|
||||
<li><a href="#orgc1cbae5">2.8.2. Compute</a></li>
|
||||
<li><a href="#orgbeff3b8">2.8.3. Test</a></li>
|
||||
<li><a href="#orgdf3f52d">2.8.1. Get</a></li>
|
||||
<li><a href="#orgf3516be">2.8.2. Compute</a></li>
|
||||
<li><a href="#orgc0296d6">2.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf9c8b68">2.9. Generate initial coordinates</a></li>
|
||||
<li><a href="#org7d204ee">2.9. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org705a7eb" class="outline-2">
|
||||
<h2 id="org705a7eb"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgb00bbb8" class="outline-2">
|
||||
<h2 id="orgb00bbb8"><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-org2558c90" class="outline-3">
|
||||
<h3 id="org2558c90"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org49ef65c" class="outline-3">
|
||||
<h3 id="org49ef65c"><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-orgb39d50c" class="outline-3">
|
||||
<h3 id="orgb39d50c"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org25d478b" class="outline-3">
|
||||
<h3 id="org25d478b"><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-orgcdc724b" class="outline-4">
|
||||
<h4 id="orgcdc724b"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-orgc2cd72e" class="outline-4">
|
||||
<h4 id="orgc2cd72e"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbfa6b0e" class="outline-4">
|
||||
<h4 id="orgbfa6b0e"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-orge03fa71" class="outline-4">
|
||||
<h4 id="orge03fa71"><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-org576ab60" class="outline-4">
|
||||
<h4 id="org576ab60"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
<div id="outline-container-org69617e0" class="outline-4">
|
||||
<h4 id="org69617e0"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org78c3845" class="outline-4">
|
||||
<h4 id="org78c3845"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org030158d" class="outline-4">
|
||||
<h4 id="org030158d"><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-org9acff5a" class="outline-3">
|
||||
<h3 id="org9acff5a"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org95e8f62" class="outline-3">
|
||||
<h3 id="org95e8f62"><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-org47d2914" class="outline-3">
|
||||
<h3 id="org47d2914"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orged4d51d" class="outline-3">
|
||||
<h3 id="orged4d51d"><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-org2f1c073" class="outline-2">
|
||||
<h2 id="org2f1c073"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org748686b" class="outline-2">
|
||||
<h2 id="org748686b"><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-org15fa338" class="outline-3">
|
||||
<h3 id="org15fa338"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orgcd572b9" class="outline-3">
|
||||
<h3 id="orgcd572b9"><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-orgac3b7ff" class="outline-4">
|
||||
<h4 id="orgac3b7ff"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgd042c9a" class="outline-4">
|
||||
<h4 id="orgd042c9a"><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-org64a20d7" class="outline-4">
|
||||
<h4 id="org64a20d7"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orga8a1b83" class="outline-4">
|
||||
<h4 id="orga8a1b83"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orga97e147" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org280286f" 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-orgb655a38" class="outline-4">
|
||||
<h4 id="orgb655a38"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgc58579d" class="outline-4">
|
||||
<h4 id="orgc58579d"><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-org70a23e9" class="outline-3">
|
||||
<h3 id="org70a23e9"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div id="outline-container-org668aea1" class="outline-3">
|
||||
<h3 id="org668aea1"><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-org451dfd7" class="outline-4">
|
||||
<h4 id="org451dfd7"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgfcb46e5" class="outline-4">
|
||||
<h4 id="orgfcb46e5"><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-org73ec829" class="outline-4">
|
||||
<h4 id="org73ec829"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf8e335b" class="outline-4">
|
||||
<h4 id="orgf8e335b"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org1fed7ba" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdb6d209" 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-orga2da675" class="outline-4">
|
||||
<h4 id="orga2da675"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org908002d" class="outline-4">
|
||||
<h4 id="org908002d"><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-orgf0da72c" class="outline-3">
|
||||
<h3 id="orgf0da72c"><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-orgfd110fe" class="outline-3">
|
||||
<h3 id="orgfd110fe"><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-orgd43f456" class="outline-4">
|
||||
<h4 id="orgd43f456"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org4c2b151" class="outline-4">
|
||||
<h4 id="org4c2b151"><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-org4b2590d" class="outline-4">
|
||||
<h4 id="org4b2590d"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgbc43cb4" class="outline-4">
|
||||
<h4 id="orgbc43cb4"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org369055b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org969bc85" 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-orgf30c14a" class="outline-4">
|
||||
<h4 id="orgf30c14a"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org86c714c" class="outline-4">
|
||||
<h4 id="org86c714c"><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-org441d8b3" class="outline-3">
|
||||
<h3 id="org441d8b3"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org706bda2" class="outline-3">
|
||||
<h3 id="org706bda2"><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-org0e7226c" class="outline-4">
|
||||
<h4 id="org0e7226c"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org385f0ed" class="outline-4">
|
||||
<h4 id="org385f0ed"><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-orgcb245c3" class="outline-4">
|
||||
<h4 id="orgcb245c3"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org40d1011" class="outline-4">
|
||||
<h4 id="org40d1011"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org1307b9e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf343362" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1666,8 +1666,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgda29316" class="outline-4">
|
||||
<h4 id="orgda29316"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org24a2b84" class="outline-4">
|
||||
<h4 id="org24a2b84"><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-org986f555" class="outline-3">
|
||||
<h3 id="org986f555"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org10c515d" class="outline-3">
|
||||
<h3 id="org10c515d"><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-orgb72756b" class="outline-4">
|
||||
<h4 id="orgb72756b"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-org9e94567" class="outline-4">
|
||||
<h4 id="org9e94567"><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-org69ff5f6" class="outline-4">
|
||||
<h4 id="org69ff5f6"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd3b46ec" class="outline-4">
|
||||
<h4 id="orgd3b46ec"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="org3a867ed" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge13854e" 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-org2450eb2" class="outline-4">
|
||||
<h4 id="org2450eb2"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-org842ce37" class="outline-4">
|
||||
<h4 id="org842ce37"><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-orgbb2c288" class="outline-3">
|
||||
<h3 id="orgbb2c288"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-orgd135aee" class="outline-3">
|
||||
<h3 id="orgd135aee"><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-org4823a69" class="outline-4">
|
||||
<h4 id="org4823a69"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-org287f17a" class="outline-4">
|
||||
<h4 id="org287f17a"><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-orgf0699b6" class="outline-4">
|
||||
<h4 id="orgf0699b6"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org86e9ce1" class="outline-4">
|
||||
<h4 id="org86e9ce1"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="org1c3a68f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org52e03d7" 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-org5543164" class="outline-4">
|
||||
<h4 id="org5543164"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-orgf0a57e1" class="outline-4">
|
||||
<h4 id="orgf0a57e1"><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-orge86a25a" class="outline-3">
|
||||
<h3 id="orge86a25a"><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-org28a263e" class="outline-3">
|
||||
<h3 id="org28a263e"><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-org662b6dc" class="outline-4">
|
||||
<h4 id="org662b6dc"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-org116faa3" class="outline-4">
|
||||
<h4 id="org116faa3"><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-org77a6202" class="outline-4">
|
||||
<h4 id="org77a6202"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-org69df05b" class="outline-4">
|
||||
<h4 id="org69df05b"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="org08464ea" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdb8f8c1" 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-org249650d" class="outline-4">
|
||||
<h4 id="org249650d"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-org3f44a3f" class="outline-4">
|
||||
<h4 id="org3f44a3f"><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-org62464e7" class="outline-3">
|
||||
<h3 id="org62464e7"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org7bc92b5" class="outline-3">
|
||||
<h3 id="org7bc92b5"><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-org561fbea" class="outline-4">
|
||||
<h4 id="org561fbea"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-orgdf3f52d" class="outline-4">
|
||||
<h4 id="orgdf3f52d"><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-orgc1cbae5" class="outline-4">
|
||||
<h4 id="orgc1cbae5"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf3516be" class="outline-4">
|
||||
<h4 id="orgf3516be"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="orgf17e06f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9d635c1" 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-orgbeff3b8" class="outline-4">
|
||||
<h4 id="orgbeff3b8"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-orgc0296d6" class="outline-4">
|
||||
<h4 id="orgc0296d6"><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-orgf9c8b68" class="outline-3">
|
||||
<h3 id="orgf9c8b68"><span class="section-number-3">2.9</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org7d204ee" class="outline-3">
|
||||
<h3 id="org7d204ee"><span class="section-number-3">2.9</span> Generate initial coordinates</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-14 Mon 23:46</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 10:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-02-14 Mon 23:46 -->
|
||||
<!-- 2022-02-15 Tue 10:11 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Error handling</title>
|
||||
@ -311,17 +311,17 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org7e2ab32">1. Decoding errors</a></li>
|
||||
<li><a href="#org92c47a9">2. Data structure in context</a></li>
|
||||
<li><a href="#orgcefcf34">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orga835e98">4. Get the error</a></li>
|
||||
<li><a href="#orge5b5706">5. Failing</a></li>
|
||||
<li><a href="#org01d3699">1. Decoding errors</a></li>
|
||||
<li><a href="#org63b4499">2. Data structure in context</a></li>
|
||||
<li><a href="#org72bd422">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org497fa4c">4. Get the error</a></li>
|
||||
<li><a href="#orgce50d94">5. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e2ab32" class="outline-2">
|
||||
<h2 id="org7e2ab32"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org01d3699" class="outline-2">
|
||||
<h2 id="org01d3699"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
To decode the error messages, <code>qmckl_string_of_error</code> converts an
|
||||
@ -451,8 +451,8 @@ The text strings are extracted from the previous table.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org92c47a9" class="outline-2">
|
||||
<h2 id="org92c47a9"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org63b4499" class="outline-2">
|
||||
<h2 id="org63b4499"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The strings are declared with a maximum fixed size to avoid
|
||||
@ -475,8 +475,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcefcf34" class="outline-2">
|
||||
<h2 id="orgcefcf34"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org72bd422" class="outline-2">
|
||||
<h2 id="org72bd422"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
The error is updated in the context using <code>qmckl_set_error</code>.
|
||||
@ -522,8 +522,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga835e98" class="outline-2">
|
||||
<h2 id="orga835e98"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org497fa4c" class="outline-2">
|
||||
<h2 id="org497fa4c"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Upon error, the error type and message can be obtained from the
|
||||
@ -575,8 +575,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge5b5706" class="outline-2">
|
||||
<h2 id="orge5b5706"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-orgce50d94" class="outline-2">
|
||||
<h2 id="orgce50d94"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<p>
|
||||
To make a function fail, the <code>qmckl_failwith</code> function should be
|
||||
@ -639,7 +639,7 @@ For example, this function can be used as
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-14 Mon 23:46</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 10:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-02-14 Mon 23:46 -->
|
||||
<!-- 2022-02-15 Tue 10:11 -->
|
||||
<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="#org3704a6a">1. Introduction</a></li>
|
||||
<li><a href="#orgbb45472">2. Context</a>
|
||||
<li><a href="#org2f9a6c0">1. Introduction</a></li>
|
||||
<li><a href="#org020a17e">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org92ccbda">2.1. Data structure</a></li>
|
||||
<li><a href="#org70350a6">2.2. Access functions</a></li>
|
||||
<li><a href="#org2de7c4f">2.3. Initialization functions</a></li>
|
||||
<li><a href="#orge9eec57">2.4. Test</a></li>
|
||||
<li><a href="#org14460d0">2.1. Data structure</a></li>
|
||||
<li><a href="#org33de19f">2.2. Access functions</a></li>
|
||||
<li><a href="#org7491a67">2.3. Initialization functions</a></li>
|
||||
<li><a href="#orgd5940c4">2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org69978b1">3. Computation</a>
|
||||
<li><a href="#org0c8a4aa">3. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgffebae9">3.1. Asymptotic component for \(J_{ee}\)</a>
|
||||
<li><a href="#org1328a42">3.1. Asymptotic component for \(J_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org72fb91f">3.1.1. Get</a></li>
|
||||
<li><a href="#org782ba23">3.1.2. Compute</a></li>
|
||||
<li><a href="#org628a352">3.1.3. Test</a></li>
|
||||
<li><a href="#org6f92c27">3.1.1. Get</a></li>
|
||||
<li><a href="#orgf5e4dda">3.1.2. Compute</a></li>
|
||||
<li><a href="#org26bb530">3.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org38532e1">3.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<li><a href="#org52be1cf">3.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgb29645f">3.2.1. Get</a></li>
|
||||
<li><a href="#org657bfb7">3.2.2. Compute</a></li>
|
||||
<li><a href="#orgbe28224">3.2.3. Test</a></li>
|
||||
<li><a href="#orgcee00cc">3.2.1. Get</a></li>
|
||||
<li><a href="#org60d4f56">3.2.2. Compute</a></li>
|
||||
<li><a href="#orga17c3ca">3.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb8fa822">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<li><a href="#org56bdba0">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgf4b3ba0">3.3.1. Get</a></li>
|
||||
<li><a href="#org540edee">3.3.2. Compute</a></li>
|
||||
<li><a href="#orgc2fb44c">3.3.3. Test</a></li>
|
||||
<li><a href="#org796abcc">3.3.1. Get</a></li>
|
||||
<li><a href="#orgbcaa3db">3.3.2. Compute</a></li>
|
||||
<li><a href="#orgaf75545">3.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org73fd03f">3.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<li><a href="#orgf87963c">3.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org551337d">3.4.1. Get</a></li>
|
||||
<li><a href="#org2e1f81e">3.4.2. Compute</a></li>
|
||||
<li><a href="#org7b185b7">3.4.3. Test</a></li>
|
||||
<li><a href="#org83cf945">3.4.1. Get</a></li>
|
||||
<li><a href="#org147fa57">3.4.2. Compute</a></li>
|
||||
<li><a href="#org51f11a8">3.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb906231">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<li><a href="#org810752b">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgf0d2b16">3.5.1. Get</a></li>
|
||||
<li><a href="#org6018c07">3.5.2. Compute</a></li>
|
||||
<li><a href="#org97ae510">3.5.3. Test</a></li>
|
||||
<li><a href="#org2e6b233">3.5.1. Get</a></li>
|
||||
<li><a href="#org49f0462">3.5.2. Compute</a></li>
|
||||
<li><a href="#org3580a1f">3.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb228606">3.6. Electron-electron rescaled distances for each order</a>
|
||||
<li><a href="#orga861ded">3.6. Electron-electron rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#org70f54e5">3.6.1. Get</a></li>
|
||||
<li><a href="#org02588be">3.6.2. Compute</a></li>
|
||||
<li><a href="#org4f68c3f">3.6.3. Test</a></li>
|
||||
<li><a href="#org537a26b">3.6.1. Get</a></li>
|
||||
<li><a href="#org47ffe70">3.6.2. Compute</a></li>
|
||||
<li><a href="#org5177d60">3.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5b0e067">3.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#org155a5bc">3.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org14f078c">3.7.1. Get</a></li>
|
||||
<li><a href="#orga01f5f6">3.7.2. Compute</a></li>
|
||||
<li><a href="#org0b2524c">3.7.3. Test</a></li>
|
||||
<li><a href="#orgb6de773">3.7.1. Get</a></li>
|
||||
<li><a href="#orgb1c738a">3.7.2. Compute</a></li>
|
||||
<li><a href="#org15bd7cc">3.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3436c4a">3.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<li><a href="#org293ebb6">3.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#org4c77d7d">3.8.1. Get</a></li>
|
||||
<li><a href="#orge150b4a">3.8.2. Compute</a></li>
|
||||
<li><a href="#orgea2e0e7">3.8.3. Test</a></li>
|
||||
<li><a href="#org004da3d">3.8.1. Get</a></li>
|
||||
<li><a href="#org4a2da6e">3.8.2. Compute</a></li>
|
||||
<li><a href="#orge45efb5">3.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcadb158">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#orgc66fbd8">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgdaed14b">3.9.1. Get</a></li>
|
||||
<li><a href="#org9a68394">3.9.2. Compute</a></li>
|
||||
<li><a href="#org74ae420">3.9.3. Test</a></li>
|
||||
<li><a href="#org5c97a79">3.9.1. Get</a></li>
|
||||
<li><a href="#org5c902de">3.9.2. Compute</a></li>
|
||||
<li><a href="#orge302acf">3.9.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org37ce87c">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#orgac5bfa7">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org8890f63">3.10.1. Get</a></li>
|
||||
<li><a href="#orgcc5a661">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#org6a80662">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#org8e06145">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org69fe5b9">3.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#org5227b9b">3.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#org6164168">3.10.7. Test</a></li>
|
||||
<li><a href="#orga8c1c7e">3.10.1. Get</a></li>
|
||||
<li><a href="#org7242b8f">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#org2ed6f21">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#orgf35091c">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org99a345d">3.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#org86cc854">3.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#org8d9c0bf">3.10.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5ec5f40">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org2639db5">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org457f6c9">3.11.1. Get</a></li>
|
||||
<li><a href="#org94a3ab7">3.11.2. Compute naive</a></li>
|
||||
<li><a href="#orgfa07483">3.11.3. Compute</a></li>
|
||||
<li><a href="#org29bc7b8">3.11.4. Test</a></li>
|
||||
<li><a href="#org7f069aa">3.11.1. Get</a></li>
|
||||
<li><a href="#orgf19f4b3">3.11.2. Compute naive</a></li>
|
||||
<li><a href="#orgec855e1">3.11.3. Compute</a></li>
|
||||
<li><a href="#org5da4b95">3.11.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge107732">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<li><a href="#orge830d06">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<ul>
|
||||
<li><a href="#org37def59">3.12.1. Get</a></li>
|
||||
<li><a href="#org9fbd43c">3.12.2. Compute Naive</a></li>
|
||||
<li><a href="#org40e9ea0">3.12.3. Compute</a></li>
|
||||
<li><a href="#orgf74abc6">3.12.4. Test</a></li>
|
||||
<li><a href="#orge276ac4">3.12.1. Get</a></li>
|
||||
<li><a href="#org726170d">3.12.2. Compute Naive</a></li>
|
||||
<li><a href="#orgba4b00f">3.12.3. Compute</a></li>
|
||||
<li><a href="#org767cc0a">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-org3704a6a" class="outline-2">
|
||||
<h2 id="org3704a6a"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org2f9a6c0" class="outline-2">
|
||||
<h2 id="org2f9a6c0"><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-orgbb45472" class="outline-2">
|
||||
<h2 id="orgbb45472"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org020a17e" class="outline-2">
|
||||
<h2 id="org020a17e"><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="org6cdcc2a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcb6218f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -855,8 +855,8 @@ computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org92ccbda" class="outline-3">
|
||||
<h3 id="org92ccbda"><span class="section-number-3">2.1</span> Data structure</h3>
|
||||
<div id="outline-container-org14460d0" class="outline-3">
|
||||
<h3 id="org14460d0"><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-org70350a6" class="outline-3">
|
||||
<h3 id="org70350a6"><span class="section-number-3">2.2</span> Access functions</h3>
|
||||
<div id="outline-container-org33de19f" class="outline-3">
|
||||
<h3 id="org33de19f"><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-org2de7c4f" class="outline-3">
|
||||
<h3 id="org2de7c4f"><span class="section-number-3">2.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org7491a67" class="outline-3">
|
||||
<h3 id="org7491a67"><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-orge9eec57" class="outline-3">
|
||||
<h3 id="orge9eec57"><span class="section-number-3">2.4</span> Test</h3>
|
||||
<div id="outline-container-orgd5940c4" class="outline-3">
|
||||
<h3 id="orgd5940c4"><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-org69978b1" class="outline-2">
|
||||
<h2 id="org69978b1"><span class="section-number-2">3</span> Computation</h2>
|
||||
<div id="outline-container-org0c8a4aa" class="outline-2">
|
||||
<h2 id="org0c8a4aa"><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-orgffebae9" class="outline-3">
|
||||
<h3 id="orgffebae9"><span class="section-number-3">3.1</span> Asymptotic component for \(J_{ee}\)</h3>
|
||||
<div id="outline-container-org1328a42" class="outline-3">
|
||||
<h3 id="org1328a42"><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-org72fb91f" class="outline-4">
|
||||
<h4 id="org72fb91f"><span class="section-number-4">3.1.1</span> Get</h4>
|
||||
<div id="outline-container-org6f92c27" class="outline-4">
|
||||
<h4 id="org6f92c27"><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-org782ba23" class="outline-4">
|
||||
<h4 id="org782ba23"><span class="section-number-4">3.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf5e4dda" class="outline-4">
|
||||
<h4 id="orgf5e4dda"><span class="section-number-4">3.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="org580d507" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1253072" 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-org628a352" class="outline-4">
|
||||
<h4 id="org628a352"><span class="section-number-4">3.1.3</span> Test</h4>
|
||||
<div id="outline-container-org26bb530" class="outline-4">
|
||||
<h4 id="org26bb530"><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-org38532e1" class="outline-3">
|
||||
<h3 id="org38532e1"><span class="section-number-3">3.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div id="outline-container-org52be1cf" class="outline-3">
|
||||
<h3 id="org52be1cf"><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-orgb29645f" class="outline-4">
|
||||
<h4 id="orgb29645f"><span class="section-number-4">3.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgcee00cc" class="outline-4">
|
||||
<h4 id="orgcee00cc"><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-org657bfb7" class="outline-4">
|
||||
<h4 id="org657bfb7"><span class="section-number-4">3.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org60d4f56" class="outline-4">
|
||||
<h4 id="org60d4f56"><span class="section-number-4">3.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-2-2">
|
||||
<table id="orgaf9a556" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf8a5015" 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-orgbe28224" class="outline-4">
|
||||
<h4 id="orgbe28224"><span class="section-number-4">3.2.3</span> Test</h4>
|
||||
<div id="outline-container-orga17c3ca" class="outline-4">
|
||||
<h4 id="orga17c3ca"><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-orgb8fa822" class="outline-3">
|
||||
<h3 id="orgb8fa822"><span class="section-number-3">3.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div id="outline-container-org56bdba0" class="outline-3">
|
||||
<h3 id="org56bdba0"><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-orgf4b3ba0" class="outline-4">
|
||||
<h4 id="orgf4b3ba0"><span class="section-number-4">3.3.1</span> Get</h4>
|
||||
<div id="outline-container-org796abcc" class="outline-4">
|
||||
<h4 id="org796abcc"><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-org540edee" class="outline-4">
|
||||
<h4 id="org540edee"><span class="section-number-4">3.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgbcaa3db" class="outline-4">
|
||||
<h4 id="orgbcaa3db"><span class="section-number-4">3.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-3-2">
|
||||
<table id="orge12462a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org39ba1d0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1889,8 +1889,8 @@ TODO: Add equation
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgc2fb44c" class="outline-4">
|
||||
<h4 id="orgc2fb44c"><span class="section-number-4">3.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgaf75545" class="outline-4">
|
||||
<h4 id="orgaf75545"><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-org73fd03f" class="outline-3">
|
||||
<h3 id="org73fd03f"><span class="section-number-3">3.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div id="outline-container-orgf87963c" class="outline-3">
|
||||
<h3 id="orgf87963c"><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-org551337d" class="outline-4">
|
||||
<h4 id="org551337d"><span class="section-number-4">3.4.1</span> Get</h4>
|
||||
<div id="outline-container-org83cf945" class="outline-4">
|
||||
<h4 id="org83cf945"><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-org2e1f81e" class="outline-4">
|
||||
<h4 id="org2e1f81e"><span class="section-number-4">3.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org147fa57" class="outline-4">
|
||||
<h4 id="org147fa57"><span class="section-number-4">3.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-4-2">
|
||||
<table id="orgb2deff2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org996bebe" 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-org7b185b7" class="outline-4">
|
||||
<h4 id="org7b185b7"><span class="section-number-4">3.4.3</span> Test</h4>
|
||||
<div id="outline-container-org51f11a8" class="outline-4">
|
||||
<h4 id="org51f11a8"><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-orgb906231" class="outline-3">
|
||||
<h3 id="orgb906231"><span class="section-number-3">3.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div id="outline-container-org810752b" class="outline-3">
|
||||
<h3 id="org810752b"><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-orgf0d2b16" class="outline-4">
|
||||
<h4 id="orgf0d2b16"><span class="section-number-4">3.5.1</span> Get</h4>
|
||||
<div id="outline-container-org2e6b233" class="outline-4">
|
||||
<h4 id="org2e6b233"><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-org6018c07" class="outline-4">
|
||||
<h4 id="org6018c07"><span class="section-number-4">3.5.2</span> Compute</h4>
|
||||
<div id="outline-container-org49f0462" class="outline-4">
|
||||
<h4 id="org49f0462"><span class="section-number-4">3.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-5-2">
|
||||
<table id="org4d8cd9c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge2e9dcf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2396,8 +2396,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org97ae510" class="outline-4">
|
||||
<h4 id="org97ae510"><span class="section-number-4">3.5.3</span> Test</h4>
|
||||
<div id="outline-container-org3580a1f" class="outline-4">
|
||||
<h4 id="org3580a1f"><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-orgb228606" class="outline-3">
|
||||
<h3 id="orgb228606"><span class="section-number-3">3.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div id="outline-container-orga861ded" class="outline-3">
|
||||
<h3 id="orga861ded"><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-org70f54e5" class="outline-4">
|
||||
<h4 id="org70f54e5"><span class="section-number-4">3.6.1</span> Get</h4>
|
||||
<div id="outline-container-org537a26b" class="outline-4">
|
||||
<h4 id="org537a26b"><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-org02588be" class="outline-4">
|
||||
<h4 id="org02588be"><span class="section-number-4">3.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org47ffe70" class="outline-4">
|
||||
<h4 id="org47ffe70"><span class="section-number-4">3.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-6-2">
|
||||
<table id="orgd148039" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga41f944" 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-org4f68c3f" class="outline-4">
|
||||
<h4 id="org4f68c3f"><span class="section-number-4">3.6.3</span> Test</h4>
|
||||
<div id="outline-container-org5177d60" class="outline-4">
|
||||
<h4 id="org5177d60"><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-org5b0e067" class="outline-3">
|
||||
<h3 id="org5b0e067"><span class="section-number-3">3.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-org155a5bc" class="outline-3">
|
||||
<h3 id="org155a5bc"><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-org14f078c" class="outline-4">
|
||||
<h4 id="org14f078c"><span class="section-number-4">3.7.1</span> Get</h4>
|
||||
<div id="outline-container-orgb6de773" class="outline-4">
|
||||
<h4 id="orgb6de773"><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-orga01f5f6" class="outline-4">
|
||||
<h4 id="orga01f5f6"><span class="section-number-4">3.7.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb1c738a" class="outline-4">
|
||||
<h4 id="orgb1c738a"><span class="section-number-4">3.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-7-2">
|
||||
<table id="org63a3365" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7b1e606" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2876,8 +2876,8 @@ TODO: write formulae
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org0b2524c" class="outline-4">
|
||||
<h4 id="org0b2524c"><span class="section-number-4">3.7.3</span> Test</h4>
|
||||
<div id="outline-container-org15bd7cc" class="outline-4">
|
||||
<h4 id="org15bd7cc"><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-org3436c4a" class="outline-3">
|
||||
<h3 id="org3436c4a"><span class="section-number-3">3.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div id="outline-container-org293ebb6" class="outline-3">
|
||||
<h3 id="org293ebb6"><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-org4c77d7d" class="outline-4">
|
||||
<h4 id="org4c77d7d"><span class="section-number-4">3.8.1</span> Get</h4>
|
||||
<div id="outline-container-org004da3d" class="outline-4">
|
||||
<h4 id="org004da3d"><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-orge150b4a" class="outline-4">
|
||||
<h4 id="orge150b4a"><span class="section-number-4">3.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org4a2da6e" class="outline-4">
|
||||
<h4 id="org4a2da6e"><span class="section-number-4">3.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-8-2">
|
||||
<table id="orgc643660" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgebda2e0" 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-orgea2e0e7" class="outline-4">
|
||||
<h4 id="orgea2e0e7"><span class="section-number-4">3.8.3</span> Test</h4>
|
||||
<div id="outline-container-orge45efb5" class="outline-4">
|
||||
<h4 id="orge45efb5"><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-orgcadb158" class="outline-3">
|
||||
<h3 id="orgcadb158"><span class="section-number-3">3.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-orgc66fbd8" class="outline-3">
|
||||
<h3 id="orgc66fbd8"><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-orgdaed14b" class="outline-4">
|
||||
<h4 id="orgdaed14b"><span class="section-number-4">3.9.1</span> Get</h4>
|
||||
<div id="outline-container-org5c97a79" class="outline-4">
|
||||
<h4 id="org5c97a79"><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-org9a68394" class="outline-4">
|
||||
<h4 id="org9a68394"><span class="section-number-4">3.9.2</span> Compute</h4>
|
||||
<div id="outline-container-org5c902de" class="outline-4">
|
||||
<h4 id="org5c902de"><span class="section-number-4">3.9.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-9-2">
|
||||
<table id="org1c85e23" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb6dafcb" 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-org74ae420" class="outline-4">
|
||||
<h4 id="org74ae420"><span class="section-number-4">3.9.3</span> Test</h4>
|
||||
<div id="outline-container-orge302acf" class="outline-4">
|
||||
<h4 id="orge302acf"><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-org37ce87c" class="outline-3">
|
||||
<h3 id="org37ce87c"><span class="section-number-3">3.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-orgac5bfa7" class="outline-3">
|
||||
<h3 id="orgac5bfa7"><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-org8890f63" class="outline-4">
|
||||
<h4 id="org8890f63"><span class="section-number-4">3.10.1</span> Get</h4>
|
||||
<div id="outline-container-orga8c1c7e" class="outline-4">
|
||||
<h4 id="orga8c1c7e"><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-orgcc5a661" class="outline-4">
|
||||
<h4 id="orgcc5a661"><span class="section-number-4">3.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div id="outline-container-org7242b8f" class="outline-4">
|
||||
<h4 id="org7242b8f"><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="org0e8a5a1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdc1d9cc" 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-org6a80662" class="outline-4">
|
||||
<h4 id="org6a80662"><span class="section-number-4">3.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div id="outline-container-org2ed6f21" class="outline-4">
|
||||
<h4 id="org2ed6f21"><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="org68a46b5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf5fc661" 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-org8e06145" class="outline-4">
|
||||
<h4 id="org8e06145"><span class="section-number-4">3.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div id="outline-container-orgf35091c" class="outline-4">
|
||||
<h4 id="orgf35091c"><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="org8531ea2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb0a1448" 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-org69fe5b9" class="outline-4">
|
||||
<h4 id="org69fe5b9"><span class="section-number-4">3.10.5</span> Compute tmp<sub>c</sub></h4>
|
||||
<div id="outline-container-org99a345d" class="outline-4">
|
||||
<h4 id="org99a345d"><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="orgbfb1acc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org474b495" 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-org5227b9b" class="outline-4">
|
||||
<h4 id="org5227b9b"><span class="section-number-4">3.10.6</span> Compute dtmp<sub>c</sub></h4>
|
||||
<div id="outline-container-org86cc854" class="outline-4">
|
||||
<h4 id="org86cc854"><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="org5653ad9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb12a1df" 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-org6164168" class="outline-4">
|
||||
<h4 id="org6164168"><span class="section-number-4">3.10.7</span> Test</h4>
|
||||
<div id="outline-container-org8d9c0bf" class="outline-4">
|
||||
<h4 id="org8d9c0bf"><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-org5ec5f40" class="outline-3">
|
||||
<h3 id="org5ec5f40"><span class="section-number-3">3.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-org2639db5" class="outline-3">
|
||||
<h3 id="org2639db5"><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-org457f6c9" class="outline-4">
|
||||
<h4 id="org457f6c9"><span class="section-number-4">3.11.1</span> Get</h4>
|
||||
<div id="outline-container-org7f069aa" class="outline-4">
|
||||
<h4 id="org7f069aa"><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-org94a3ab7" class="outline-4">
|
||||
<h4 id="org94a3ab7"><span class="section-number-4">3.11.2</span> Compute naive</h4>
|
||||
<div id="outline-container-orgf19f4b3" class="outline-4">
|
||||
<h4 id="orgf19f4b3"><span class="section-number-4">3.11.2</span> Compute naive</h4>
|
||||
<div class="outline-text-4" id="text-3-11-2">
|
||||
<table id="org4f8d9f9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2506976" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4348,10 +4348,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfa07483" class="outline-4">
|
||||
<h4 id="orgfa07483"><span class="section-number-4">3.11.3</span> Compute</h4>
|
||||
<div id="outline-container-orgec855e1" class="outline-4">
|
||||
<h4 id="orgec855e1"><span class="section-number-4">3.11.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-11-3">
|
||||
<table id="org4fd7b55" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org050a1a8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4540,8 +4540,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org29bc7b8" class="outline-4">
|
||||
<h4 id="org29bc7b8"><span class="section-number-4">3.11.4</span> Test</h4>
|
||||
<div id="outline-container-org5da4b95" class="outline-4">
|
||||
<h4 id="org5da4b95"><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-orge107732" class="outline-3">
|
||||
<h3 id="orge107732"><span class="section-number-3">3.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div id="outline-container-orge830d06" class="outline-3">
|
||||
<h3 id="orge830d06"><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-org37def59" class="outline-4">
|
||||
<h4 id="org37def59"><span class="section-number-4">3.12.1</span> Get</h4>
|
||||
<div id="outline-container-orge276ac4" class="outline-4">
|
||||
<h4 id="orge276ac4"><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-org9fbd43c" class="outline-4">
|
||||
<h4 id="org9fbd43c"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
|
||||
<div id="outline-container-org726170d" class="outline-4">
|
||||
<h4 id="org726170d"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
|
||||
<div class="outline-text-4" id="text-3-12-2">
|
||||
<table id="org00df5da" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8d3acc4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4819,10 +4819,10 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org40e9ea0" class="outline-4">
|
||||
<h4 id="org40e9ea0"><span class="section-number-4">3.12.3</span> Compute</h4>
|
||||
<div id="outline-container-orgba4b00f" class="outline-4">
|
||||
<h4 id="orgba4b00f"><span class="section-number-4">3.12.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-12-3">
|
||||
<table id="org92b3798" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd6f0290" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5048,8 +5048,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgf74abc6" class="outline-4">
|
||||
<h4 id="orgf74abc6"><span class="section-number-4">3.12.4</span> Test</h4>
|
||||
<div id="outline-container-org767cc0a" class="outline-4">
|
||||
<h4 id="org767cc0a"><span class="section-number-4">3.12.4</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-12-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -5068,7 +5068,7 @@ rc = qmckl_get_jastrow_factor_een_deriv_e(context, &(factor_een_deriv_e[0][0
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-14 Mon 23:46</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 10:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-02-14 Mon 23:46 -->
|
||||
<!-- 2022-02-15 Tue 10:11 -->
|
||||
<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="#org539d1db">1. Context</a>
|
||||
<li><a href="#org8177522">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org8e95990">1.1. Data structure</a></li>
|
||||
<li><a href="#org3b120b4">1.1. Data structure</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3f2b977">2. Computation</a>
|
||||
<li><a href="#org3fc0755">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org833b130">2.1. Kinetic energy</a>
|
||||
<li><a href="#org036e698">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org2777daf">2.1.1. Get</a></li>
|
||||
<li><a href="#org50428ef">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgd6b65a7">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org3030f76">2.1.4. Test</a></li>
|
||||
<li><a href="#org6502d6a">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd42a291">2.1.2. Provide</a></li>
|
||||
<li><a href="#org3502814">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org165c794">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8385364">2.2. Potential energy</a>
|
||||
<li><a href="#orgcefbe5f">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgb720660">2.2.1. Get</a></li>
|
||||
<li><a href="#orgec7b8d7">2.2.2. Provide</a></li>
|
||||
<li><a href="#org8e52e2e">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org5d40b54">2.2.4. Test</a></li>
|
||||
<li><a href="#org183ce2d">2.2.1. Get</a></li>
|
||||
<li><a href="#org2600f4f">2.2.2. Provide</a></li>
|
||||
<li><a href="#org2ff0363">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org8648c85">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org948737a">2.3. Local energy</a>
|
||||
<li><a href="#orgf7291be">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org765f97f">2.3.1. Get</a></li>
|
||||
<li><a href="#org76fd154">2.3.2. Provide</a></li>
|
||||
<li><a href="#org5cd0d0a">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org932a0af">2.3.4. Test</a></li>
|
||||
<li><a href="#orgbfd0f42">2.3.1. Get</a></li>
|
||||
<li><a href="#orgf83fc70">2.3.2. Provide</a></li>
|
||||
<li><a href="#orge8d02f0">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orge6b2c7e">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org76f7977">2.4. Drift vector</a>
|
||||
<li><a href="#orgcb7a6f4">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#orgb5e3581">2.4.1. Get</a></li>
|
||||
<li><a href="#org3d4558f">2.4.2. Provide</a></li>
|
||||
<li><a href="#org5f82768">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgcbfc665">2.4.4. Test</a></li>
|
||||
<li><a href="#org689a8c5">2.4.1. Get</a></li>
|
||||
<li><a href="#org78061ef">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgfcb5d0d">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org7df7a48">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-org539d1db" class="outline-2">
|
||||
<h2 id="org539d1db"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org8177522" class="outline-2">
|
||||
<h2 id="org8177522"><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-org8e95990" class="outline-3">
|
||||
<h3 id="org8e95990"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org3b120b4" class="outline-3">
|
||||
<h3 id="org3b120b4"><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-org3f2b977" class="outline-2">
|
||||
<h2 id="org3f2b977"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org3fc0755" class="outline-2">
|
||||
<h2 id="org3fc0755"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org833b130" class="outline-3">
|
||||
<h3 id="org833b130"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org036e698" class="outline-3">
|
||||
<h3 id="org036e698"><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-org2777daf" class="outline-4">
|
||||
<h4 id="org2777daf"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org6502d6a" class="outline-4">
|
||||
<h4 id="org6502d6a"><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-org50428ef" class="outline-4">
|
||||
<h4 id="org50428ef"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgd42a291" class="outline-4">
|
||||
<h4 id="orgd42a291"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd6b65a7" class="outline-4">
|
||||
<h4 id="orgd6b65a7"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org3502814" class="outline-4">
|
||||
<h4 id="org3502814"><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="orge7cfc14" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga55d11a" 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-org3030f76" class="outline-4">
|
||||
<h4 id="org3030f76"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org165c794" class="outline-4">
|
||||
<h4 id="org165c794"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org8385364" class="outline-3">
|
||||
<h3 id="org8385364"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-orgcefbe5f" class="outline-3">
|
||||
<h3 id="orgcefbe5f"><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-orgb720660" class="outline-4">
|
||||
<h4 id="orgb720660"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org183ce2d" class="outline-4">
|
||||
<h4 id="org183ce2d"><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-orgec7b8d7" class="outline-4">
|
||||
<h4 id="orgec7b8d7"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org2600f4f" class="outline-4">
|
||||
<h4 id="org2600f4f"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8e52e2e" class="outline-4">
|
||||
<h4 id="org8e52e2e"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org2ff0363" class="outline-4">
|
||||
<h4 id="org2ff0363"><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="orge73003d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga7540b0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -949,12 +949,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5d40b54" class="outline-4">
|
||||
<h4 id="org5d40b54"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org8648c85" class="outline-4">
|
||||
<h4 id="org8648c85"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org948737a" class="outline-3">
|
||||
<h3 id="org948737a"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-orgf7291be" class="outline-3">
|
||||
<h3 id="orgf7291be"><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-org765f97f" class="outline-4">
|
||||
<h4 id="org765f97f"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgbfd0f42" class="outline-4">
|
||||
<h4 id="orgbfd0f42"><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-org76fd154" class="outline-4">
|
||||
<h4 id="org76fd154"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgf83fc70" class="outline-4">
|
||||
<h4 id="orgf83fc70"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5cd0d0a" class="outline-4">
|
||||
<h4 id="org5cd0d0a"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-orge8d02f0" class="outline-4">
|
||||
<h4 id="orge8d02f0"><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="org0bfd8cc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge1dab14" 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-org932a0af" class="outline-4">
|
||||
<h4 id="org932a0af"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-orge6b2c7e" class="outline-4">
|
||||
<h4 id="orge6b2c7e"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org76f7977" class="outline-3">
|
||||
<h3 id="org76f7977"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-orgcb7a6f4" class="outline-3">
|
||||
<h3 id="orgcb7a6f4"><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-orgb5e3581" class="outline-4">
|
||||
<h4 id="orgb5e3581"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org689a8c5" class="outline-4">
|
||||
<h4 id="org689a8c5"><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-org3d4558f" class="outline-4">
|
||||
<h4 id="org3d4558f"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org78061ef" class="outline-4">
|
||||
<h4 id="org78061ef"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5f82768" class="outline-4">
|
||||
<h4 id="org5f82768"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-orgfcb5d0d" class="outline-4">
|
||||
<h4 id="orgfcb5d0d"><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="org05b1238" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8510528" 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-orgcbfc665" class="outline-4">
|
||||
<h4 id="orgcbfc665"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org7df7a48" class="outline-4">
|
||||
<h4 id="org7df7a48"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-14 Mon 23:46</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 10:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-02-14 Mon 23:46 -->
|
||||
<!-- 2022-02-15 Tue 10:11 -->
|
||||
<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="#orgf63bd5d">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org0459050">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org2c577d6">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org165cf8c">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org5eebe79">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org021f4d4">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf63bd5d" class="outline-2">
|
||||
<h2 id="orgf63bd5d"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org165cf8c" class="outline-2">
|
||||
<h2 id="org165cf8c"><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-org0459050" class="outline-2">
|
||||
<h2 id="org0459050"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org5eebe79" class="outline-2">
|
||||
<h2 id="org5eebe79"><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-org2c577d6" class="outline-2">
|
||||
<h2 id="org2c577d6"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org021f4d4" class="outline-2">
|
||||
<h2 id="org021f4d4"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Memory allocation inside the library should be done with
|
||||
@ -535,7 +535,7 @@ allocation and needs to be updated.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-14 Mon 23:46</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 10:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-02-14 Mon 23:46 -->
|
||||
<!-- 2022-02-15 Tue 10:11 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Molecular Orbitals</title>
|
||||
@ -311,21 +311,21 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org26a3471">1. Context</a>
|
||||
<li><a href="#org25cd0bf">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgce77a46">1.1. Data structure</a></li>
|
||||
<li><a href="#org99e1d2a">1.2. Access functions</a></li>
|
||||
<li><a href="#org70d9803">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org3a6ea33">1.1. Data structure</a></li>
|
||||
<li><a href="#orga7ea3e6">1.2. Access functions</a></li>
|
||||
<li><a href="#org4fec203">1.3. Initialization functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org776fbf3">2. Computation</a>
|
||||
<li><a href="#org6b8d426">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org4d092b0">2.1. Computation of MOs</a>
|
||||
<li><a href="#org231561d">2.1. Computation of MOs</a>
|
||||
<ul>
|
||||
<li><a href="#org7d45c39">2.1.1. Get</a></li>
|
||||
<li><a href="#org0006e5e">2.1.2. Provide</a></li>
|
||||
<li><a href="#org872d72b">2.1.3. Compute</a></li>
|
||||
<li><a href="#org1f87fc9">2.1.4. Test</a></li>
|
||||
<li><a href="#orga3b3846">2.1.1. Get</a></li>
|
||||
<li><a href="#org0c33611">2.1.2. Provide</a></li>
|
||||
<li><a href="#org19c28fb">2.1.3. Compute</a></li>
|
||||
<li><a href="#org5fdefc6">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -334,8 +334,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org26a3471" class="outline-2">
|
||||
<h2 id="org26a3471"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org25cd0bf" class="outline-2">
|
||||
<h2 id="org25cd0bf"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -397,8 +397,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgce77a46" class="outline-3">
|
||||
<h3 id="orgce77a46"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org3a6ea33" class="outline-3">
|
||||
<h3 id="org3a6ea33"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_mo_basis_struct</span> {
|
||||
@ -447,8 +447,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org99e1d2a" class="outline-3">
|
||||
<h3 id="org99e1d2a"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orga7ea3e6" class="outline-3">
|
||||
<h3 id="orga7ea3e6"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data for the AOs have been provided, the following
|
||||
@ -462,8 +462,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org70d9803" class="outline-3">
|
||||
<h3 id="org70d9803"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org4fec203" class="outline-3">
|
||||
<h3 id="org4fec203"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -484,16 +484,16 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org776fbf3" class="outline-2">
|
||||
<h2 id="org776fbf3"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org6b8d426" class="outline-2">
|
||||
<h2 id="org6b8d426"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org4d092b0" class="outline-3">
|
||||
<h3 id="org4d092b0"><span class="section-number-3">2.1</span> Computation of MOs</h3>
|
||||
<div id="outline-container-org231561d" class="outline-3">
|
||||
<h3 id="org231561d"><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-org7d45c39" class="outline-4">
|
||||
<h4 id="org7d45c39"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orga3b3846" class="outline-4">
|
||||
<h4 id="orga3b3846"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_mo_basis_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_vgl</span>);
|
||||
@ -502,14 +502,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0006e5e" class="outline-4">
|
||||
<h4 id="org0006e5e"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org0c33611" class="outline-4">
|
||||
<h4 id="org0c33611"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org872d72b" class="outline-4">
|
||||
<h4 id="org872d72b"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-org19c28fb" class="outline-4">
|
||||
<h4 id="org19c28fb"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org12b9e63" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdc32909" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -628,15 +628,15 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org1f87fc9" class="outline-4">
|
||||
<h4 id="org1f87fc9"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org5fdefc6" class="outline-4">
|
||||
<h4 id="org5fdefc6"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-14 Mon 23:46</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 10:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-02-14 Mon 23:46 -->
|
||||
<!-- 2022-02-15 Tue 10:11 -->
|
||||
<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="#org762f97f">1. Context</a>
|
||||
<li><a href="#org6d1d50f">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org3a40787">1.1. Data structure</a></li>
|
||||
<li><a href="#org8c73970">1.2. Access functions</a></li>
|
||||
<li><a href="#orgc9b2537">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orga2eee5e">1.4. Test</a></li>
|
||||
<li><a href="#org93e2e81">1.1. Data structure</a></li>
|
||||
<li><a href="#org053bbde">1.2. Access functions</a></li>
|
||||
<li><a href="#org8263a77">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org64fae05">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgccbc671">2. Computation</a>
|
||||
<li><a href="#orgcc733fb">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org37bff46">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org210d5c1">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgd44fb7d">2.1.1. Get</a></li>
|
||||
<li><a href="#org675e36d">2.1.2. Compute</a></li>
|
||||
<li><a href="#org1346844">2.1.3. Test</a></li>
|
||||
<li><a href="#orgdac673d">2.1.1. Get</a></li>
|
||||
<li><a href="#org3adbd64">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgd40148c">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdee30bf">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<li><a href="#orgbaaafba">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org1f5bb50">2.2.1. Get</a></li>
|
||||
<li><a href="#orgd329260">2.2.2. Compute</a></li>
|
||||
<li><a href="#org737030f">2.2.3. Test</a></li>
|
||||
<li><a href="#orgc9f1bd9">2.2.1. Get</a></li>
|
||||
<li><a href="#org55b3b34">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgefeccd3">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8e6ab3b">2.3. Nuclear repulsion energy</a>
|
||||
<li><a href="#org15c99a0">2.3. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org5c7cf96">2.3.1. Get</a></li>
|
||||
<li><a href="#org118c343">2.3.2. Compute</a></li>
|
||||
<li><a href="#org63a538a">2.3.3. Test</a></li>
|
||||
<li><a href="#orgd142068">2.3.1. Get</a></li>
|
||||
<li><a href="#org6b6c25c">2.3.2. Compute</a></li>
|
||||
<li><a href="#org52fa5d4">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-org762f97f" class="outline-2">
|
||||
<h2 id="org762f97f"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org6d1d50f" class="outline-2">
|
||||
<h2 id="org6d1d50f"><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-org3a40787" class="outline-3">
|
||||
<h3 id="org3a40787"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org93e2e81" class="outline-3">
|
||||
<h3 id="org93e2e81"><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-org8c73970" class="outline-3">
|
||||
<h3 id="org8c73970"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org053bbde" class="outline-3">
|
||||
<h3 id="org053bbde"><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-orgc9b2537" class="outline-3">
|
||||
<h3 id="orgc9b2537"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org8263a77" class="outline-3">
|
||||
<h3 id="org8263a77"><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-orga2eee5e" class="outline-3">
|
||||
<h3 id="orga2eee5e"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org64fae05" class="outline-3">
|
||||
<h3 id="org64fae05"><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-orgccbc671" class="outline-2">
|
||||
<h2 id="orgccbc671"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgcc733fb" class="outline-2">
|
||||
<h2 id="orgcc733fb"><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-org37bff46" class="outline-3">
|
||||
<h3 id="org37bff46"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org210d5c1" class="outline-3">
|
||||
<h3 id="org210d5c1"><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-orgd44fb7d" class="outline-4">
|
||||
<h4 id="orgd44fb7d"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgdac673d" class="outline-4">
|
||||
<h4 id="orgdac673d"><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-org675e36d" class="outline-4">
|
||||
<h4 id="org675e36d"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org3adbd64" class="outline-4">
|
||||
<h4 id="org3adbd64"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgb5d03d3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4b90bf4" 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-org1346844" class="outline-4">
|
||||
<h4 id="org1346844"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgd40148c" class="outline-4">
|
||||
<h4 id="orgd40148c"><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-orgdee30bf" class="outline-3">
|
||||
<h3 id="orgdee30bf"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-orgbaaafba" class="outline-3">
|
||||
<h3 id="orgbaaafba"><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-org1f5bb50" class="outline-4">
|
||||
<h4 id="org1f5bb50"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgc9f1bd9" class="outline-4">
|
||||
<h4 id="orgc9f1bd9"><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-orgd329260" class="outline-4">
|
||||
<h4 id="orgd329260"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org55b3b34" class="outline-4">
|
||||
<h4 id="org55b3b34"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org7facb3d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9d0a3d9" 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-org737030f" class="outline-4">
|
||||
<h4 id="org737030f"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgefeccd3" class="outline-4">
|
||||
<h4 id="orgefeccd3"><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-org8e6ab3b" class="outline-3">
|
||||
<h3 id="org8e6ab3b"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org15c99a0" class="outline-3">
|
||||
<h3 id="org15c99a0"><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-org5c7cf96" class="outline-4">
|
||||
<h4 id="org5c7cf96"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgd142068" class="outline-4">
|
||||
<h4 id="orgd142068"><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-org118c343" class="outline-4">
|
||||
<h4 id="org118c343"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org6b6c25c" class="outline-4">
|
||||
<h4 id="org6b6c25c"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org823a1d9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9df1934" 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-org63a538a" class="outline-4">
|
||||
<h4 id="org63a538a"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org52fa5d4" class="outline-4">
|
||||
<h4 id="org52fa5d4"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -1089,7 +1089,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-14 Mon 23:46</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 10:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-02-14 Mon 23:46 -->
|
||||
<!-- 2022-02-15 Tue 10:11 -->
|
||||
<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="#org9c4588c">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orge82f09d">2. Precision</a></li>
|
||||
<li><a href="#orgd598978">3. Range</a></li>
|
||||
<li><a href="#org7b06881">4. Helper functions</a></li>
|
||||
<li><a href="#org3b81926">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org9bfc4e3">2. Precision</a></li>
|
||||
<li><a href="#orgf164272">3. Range</a></li>
|
||||
<li><a href="#orgaf75e45">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c4588c" class="outline-2">
|
||||
<h2 id="org9c4588c"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org3b81926" class="outline-2">
|
||||
<h2 id="org3b81926"><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="orgf1738d8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc2091ff" 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-orge82f09d" class="outline-2">
|
||||
<h2 id="orge82f09d"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org9bfc4e3" class="outline-2">
|
||||
<h2 id="org9bfc4e3"><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-orgd598978" class="outline-2">
|
||||
<h2 id="orgd598978"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orgf164272" class="outline-2">
|
||||
<h2 id="orgf164272"><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-org7b06881" class="outline-2">
|
||||
<h2 id="org7b06881"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-orgaf75e45" class="outline-2">
|
||||
<h2 id="orgaf75e45"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -581,7 +581,7 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-14 Mon 23:46</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 10:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-02-14 Mon 23:46 -->
|
||||
<!-- 2022-02-15 Tue 10:11 -->
|
||||
<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="#org307ee79">1. Context</a>
|
||||
<li><a href="#org0f72c3c">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org275261f">1.1. Data structure</a></li>
|
||||
<li><a href="#org246575c">1.2. Access functions</a>
|
||||
<li><a href="#org53cb91b">1.1. Data structure</a></li>
|
||||
<li><a href="#org0877671">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org5b4259d">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgd63fee4">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org6e8765b">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgad0eaf3">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2a2087d">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgfc25669">1.4. Test</a></li>
|
||||
<li><a href="#org4cbcaf8">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org9f16aa9">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org307ee79" class="outline-2">
|
||||
<h2 id="org307ee79"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org0f72c3c" class="outline-2">
|
||||
<h2 id="org0f72c3c"><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-org275261f" class="outline-3">
|
||||
<h3 id="org275261f"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org53cb91b" class="outline-3">
|
||||
<h3 id="org53cb91b"><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-org246575c" class="outline-3">
|
||||
<h3 id="org246575c"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org0877671" class="outline-3">
|
||||
<h3 id="org0877671"><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-org5b4259d" class="outline-4">
|
||||
<h4 id="org5b4259d"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org6e8765b" class="outline-4">
|
||||
<h4 id="org6e8765b"><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-orgd63fee4" class="outline-4">
|
||||
<h4 id="orgd63fee4"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-orgad0eaf3" class="outline-4">
|
||||
<h4 id="orgad0eaf3"><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-org2a2087d" class="outline-3">
|
||||
<h3 id="org2a2087d"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org4cbcaf8" class="outline-3">
|
||||
<h3 id="org4cbcaf8"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
When the data is set in the context, if the arrays are large
|
||||
@ -616,8 +616,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgfc25669" class="outline-3">
|
||||
<h3 id="orgfc25669"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org9f16aa9" class="outline-3">
|
||||
<h3 id="org9f16aa9"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -676,7 +676,7 @@ rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord3,
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-14 Mon 23:46</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 10:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-02-14 Mon 23:46 -->
|
||||
<!-- 2022-02-15 Tue 10:11 -->
|
||||
<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="#orgcfc386e">1. Headers</a></li>
|
||||
<li><a href="#org8e9da1e">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org8451a27">1. Headers</a></li>
|
||||
<li><a href="#org5cff4b8">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org41a1d00">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#org93c9e7c">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#org4d87236">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orge74baf3">2.1.2. C header</a></li>
|
||||
<li><a href="#org8f18c08">2.1.3. C source</a></li>
|
||||
<li><a href="#orgb8dcb86">2.1.4. Performance</a></li>
|
||||
<li><a href="#org058fca8">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org6de3e1c">2.1.2. C header</a></li>
|
||||
<li><a href="#org99ade3c">2.1.3. C source</a></li>
|
||||
<li><a href="#org0a666dd">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgffcb727">3. Woodbury 2x2</a>
|
||||
<li><a href="#org3e449da">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org746a9b0">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#orgb46d1f4">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org32eaf0d">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf82d4cb">3.1.2. C header</a></li>
|
||||
<li><a href="#org03131f2">3.1.3. C source</a></li>
|
||||
<li><a href="#org8e8f492">3.1.4. Performance</a></li>
|
||||
<li><a href="#org4104d5f">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd171c28">3.1.2. C header</a></li>
|
||||
<li><a href="#org20ba149">3.1.3. C source</a></li>
|
||||
<li><a href="#org42a2726">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5226ba3">4. Woodbury 3x3</a>
|
||||
<li><a href="#org076f123">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org2671154">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#org4e2fd6d">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org1fbef51">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org87ee7c4">4.1.2. C header</a></li>
|
||||
<li><a href="#orgb19fa91">4.1.3. C source</a></li>
|
||||
<li><a href="#orge4e4271">4.1.4. Performance…</a></li>
|
||||
<li><a href="#org649b764">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org3041f2a">4.1.2. C header</a></li>
|
||||
<li><a href="#orgd58f1e7">4.1.3. C source</a></li>
|
||||
<li><a href="#orge322e5f">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1a8a262">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#orga65eb52">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org5995a34">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#org8006e30">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orga432dad">5.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb4a9737">5.1.2. C header</a></li>
|
||||
<li><a href="#orged10a41">5.1.3. C source</a></li>
|
||||
<li><a href="#orgf2a79d9">5.1.4. Performance…</a></li>
|
||||
<li><a href="#org85ba08f">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org5f078a0">5.1.2. C header</a></li>
|
||||
<li><a href="#orgfa5675e">5.1.3. C source</a></li>
|
||||
<li><a href="#org6ee4723">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9d7b43e">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#orgce7b81b">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orgc230ea9">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#org7fade54">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#org8d1853a">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org20f7881">6.1.2. C header</a></li>
|
||||
<li><a href="#org1156d28">6.1.3. C source</a></li>
|
||||
<li><a href="#orgdca45ac">6.1.4. Performance…</a></li>
|
||||
<li><a href="#orgfadf0bb">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org52322ac">6.1.2. C header</a></li>
|
||||
<li><a href="#orgf3691b3">6.1.3. C source</a></li>
|
||||
<li><a href="#org6f08e69">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org624c8e3">7. Helper Functions</a>
|
||||
<li><a href="#org3fcd1a4">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#org317b070">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#org7c2395a">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgc770106">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb2ad537">7.1.2. C header</a></li>
|
||||
<li><a href="#org8d757d3">7.1.3. C source</a></li>
|
||||
<li><a href="#org210b5ef">7.1.4. Performance</a></li>
|
||||
<li><a href="#org353a60a">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org935abb2">7.1.2. C header</a></li>
|
||||
<li><a href="#orgc3f084b">7.1.3. C source</a></li>
|
||||
<li><a href="#org6b2744b">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbfc3998">8. End of files</a></li>
|
||||
<li><a href="#org134d1ed">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcfc386e" class="outline-2">
|
||||
<h2 id="orgcfc386e"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org8451a27" class="outline-2">
|
||||
<h2 id="org8451a27"><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-org8e9da1e" class="outline-2">
|
||||
<h2 id="org8e9da1e"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org5cff4b8" class="outline-2">
|
||||
<h2 id="org5cff4b8"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org41a1d00" class="outline-3">
|
||||
<h3 id="org41a1d00"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-org93c9e7c" class="outline-3">
|
||||
<h3 id="org93c9e7c"><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="org656bfd4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge96bf75" 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-org4d87236" class="outline-4">
|
||||
<h4 id="org4d87236"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org058fca8" class="outline-4">
|
||||
<h4 id="org058fca8"><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-orge74baf3" class="outline-4">
|
||||
<h4 id="orge74baf3"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org6de3e1c" class="outline-4">
|
||||
<h4 id="org6de3e1c"><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-org8f18c08" class="outline-4">
|
||||
<h4 id="org8f18c08"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-org99ade3c" class="outline-4">
|
||||
<h4 id="org99ade3c"><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-orgb8dcb86" class="outline-4">
|
||||
<h4 id="orgb8dcb86"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org0a666dd" class="outline-4">
|
||||
<h4 id="org0a666dd"><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-orgffcb727" class="outline-2">
|
||||
<h2 id="orgffcb727"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org3e449da" class="outline-2">
|
||||
<h2 id="org3e449da"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org746a9b0" class="outline-3">
|
||||
<h3 id="org746a9b0"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-orgb46d1f4" class="outline-3">
|
||||
<h3 id="orgb46d1f4"><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="orgd9125d7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga794c99" 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-org32eaf0d" class="outline-4">
|
||||
<h4 id="org32eaf0d"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org4104d5f" class="outline-4">
|
||||
<h4 id="org4104d5f"><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-orgf82d4cb" class="outline-4">
|
||||
<h4 id="orgf82d4cb"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgd171c28" class="outline-4">
|
||||
<h4 id="orgd171c28"><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-org03131f2" class="outline-4">
|
||||
<h4 id="org03131f2"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-org20ba149" class="outline-4">
|
||||
<h4 id="org20ba149"><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-org8e8f492" class="outline-4">
|
||||
<h4 id="org8e8f492"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org42a2726" class="outline-4">
|
||||
<h4 id="org42a2726"><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-org5226ba3" class="outline-2">
|
||||
<h2 id="org5226ba3"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org076f123" class="outline-2">
|
||||
<h2 id="org076f123"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org2671154" class="outline-3">
|
||||
<h3 id="org2671154"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-org4e2fd6d" class="outline-3">
|
||||
<h3 id="org4e2fd6d"><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="orgccf2bbd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5c19b15" 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-org1fbef51" class="outline-4">
|
||||
<h4 id="org1fbef51"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org649b764" class="outline-4">
|
||||
<h4 id="org649b764"><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-org87ee7c4" class="outline-4">
|
||||
<h4 id="org87ee7c4"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org3041f2a" class="outline-4">
|
||||
<h4 id="org3041f2a"><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-orgb19fa91" class="outline-4">
|
||||
<h4 id="orgb19fa91"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgd58f1e7" class="outline-4">
|
||||
<h4 id="orgd58f1e7"><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-orge4e4271" class="outline-4">
|
||||
<h4 id="orge4e4271"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orge322e5f" class="outline-4">
|
||||
<h4 id="orge322e5f"><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-org1a8a262" class="outline-2">
|
||||
<h2 id="org1a8a262"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-orga65eb52" class="outline-2">
|
||||
<h2 id="orga65eb52"><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-org5995a34" class="outline-3">
|
||||
<h3 id="org5995a34"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-org8006e30" class="outline-3">
|
||||
<h3 id="org8006e30"><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="orgb00101d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org207d63a" 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-orga432dad" class="outline-4">
|
||||
<h4 id="orga432dad"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org85ba08f" class="outline-4">
|
||||
<h4 id="org85ba08f"><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-orgb4a9737" class="outline-4">
|
||||
<h4 id="orgb4a9737"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-org5f078a0" class="outline-4">
|
||||
<h4 id="org5f078a0"><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-orged10a41" class="outline-4">
|
||||
<h4 id="orged10a41"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgfa5675e" class="outline-4">
|
||||
<h4 id="orgfa5675e"><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-orgf2a79d9" class="outline-4">
|
||||
<h4 id="orgf2a79d9"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org6ee4723" class="outline-4">
|
||||
<h4 id="org6ee4723"><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-org9d7b43e" class="outline-2">
|
||||
<h2 id="org9d7b43e"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-orgce7b81b" class="outline-2">
|
||||
<h2 id="orgce7b81b"><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-orgc230ea9" class="outline-3">
|
||||
<h3 id="orgc230ea9"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-org7fade54" class="outline-3">
|
||||
<h3 id="org7fade54"><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="org431cad5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org95d17c3" 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-org8d1853a" class="outline-4">
|
||||
<h4 id="org8d1853a"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgfadf0bb" class="outline-4">
|
||||
<h4 id="orgfadf0bb"><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-org20f7881" class="outline-4">
|
||||
<h4 id="org20f7881"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-org52322ac" class="outline-4">
|
||||
<h4 id="org52322ac"><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-org1156d28" class="outline-4">
|
||||
<h4 id="org1156d28"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgf3691b3" class="outline-4">
|
||||
<h4 id="orgf3691b3"><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-orgdca45ac" class="outline-4">
|
||||
<h4 id="orgdca45ac"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org6f08e69" class="outline-4">
|
||||
<h4 id="org6f08e69"><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-org624c8e3" class="outline-2">
|
||||
<h2 id="org624c8e3"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-org3fcd1a4" class="outline-2">
|
||||
<h2 id="org3fcd1a4"><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-org317b070" class="outline-3">
|
||||
<h3 id="org317b070"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-org7c2395a" class="outline-3">
|
||||
<h3 id="org7c2395a"><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="org9269109" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org656a888" 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-orgc770106" class="outline-4">
|
||||
<h4 id="orgc770106"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org353a60a" class="outline-4">
|
||||
<h4 id="org353a60a"><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-orgb2ad537" class="outline-4">
|
||||
<h4 id="orgb2ad537"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-org935abb2" class="outline-4">
|
||||
<h4 id="org935abb2"><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-org8d757d3" class="outline-4">
|
||||
<h4 id="org8d757d3"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgc3f084b" class="outline-4">
|
||||
<h4 id="orgc3f084b"><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-org210b5ef" class="outline-4">
|
||||
<h4 id="org210b5ef"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org6b2744b" class="outline-4">
|
||||
<h4 id="org6b2744b"><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-orgbfc3998" class="outline-2">
|
||||
<h2 id="orgbfc3998"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-org134d1ed" class="outline-2">
|
||||
<h2 id="org134d1ed"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"> <span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
||||
@ -1848,7 +1848,7 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-14 Mon 23:46</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 10:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-02-14 Mon 23:46 -->
|
||||
<!-- 2022-02-15 Tue 10:11 -->
|
||||
<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="#org0946cfd">1. CHBrClF</a>
|
||||
<li><a href="#org383b46d">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org2c75916">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org79575ef">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orga2b460b">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgd027b3d">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org757cfb5">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org2c6638d">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org4c4ef94">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org7fa6d30">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6ffff0d">2. N2</a>
|
||||
<li><a href="#org372daff">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org4f02a31">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org2929f07">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgdf03e57">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org83f08ea">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org0c42943">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgc3b6bd1">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0946cfd" class="outline-2">
|
||||
<h2 id="org0946cfd"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org383b46d" class="outline-2">
|
||||
<h2 id="org383b46d"><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-org2c75916" class="outline-3">
|
||||
<h3 id="org2c75916"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org757cfb5" class="outline-3">
|
||||
<h3 id="org757cfb5"><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-org79575ef" class="outline-3">
|
||||
<h3 id="org79575ef"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org2c6638d" class="outline-3">
|
||||
<h3 id="org2c6638d"><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-orga2b460b" class="outline-3">
|
||||
<h3 id="orga2b460b"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org4c4ef94" class="outline-3">
|
||||
<h3 id="org4c4ef94"><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-orgd027b3d" class="outline-3">
|
||||
<h3 id="orgd027b3d"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org7fa6d30" class="outline-3">
|
||||
<h3 id="org7fa6d30"><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-org6ffff0d" class="outline-2">
|
||||
<h2 id="org6ffff0d"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org372daff" class="outline-2">
|
||||
<h2 id="org372daff"><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-org4f02a31" class="outline-3">
|
||||
<h3 id="org4f02a31"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org83f08ea" class="outline-3">
|
||||
<h3 id="org83f08ea"><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-org2929f07" class="outline-3">
|
||||
<h3 id="org2929f07"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org0c42943" class="outline-3">
|
||||
<h3 id="org0c42943"><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-orgdf03e57" class="outline-3">
|
||||
<h3 id="orgdf03e57"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-orgc3b6bd1" class="outline-3">
|
||||
<h3 id="orgc3b6bd1"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60573,7 +60573,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2022-02-14 Mon 23:46</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 10:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-02-14 Mon 23:46 -->
|
||||
<!-- 2022-02-15 Tue 10:11 -->
|
||||
<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="#org0eff72a">1. Local functions</a>
|
||||
<li><a href="#orgd6f6ba8">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org5db0723">1.1. Open file</a></li>
|
||||
<li><a href="#org23c324b">1.2. Electron</a></li>
|
||||
<li><a href="#orgc97009a">1.3. Nucleus</a>
|
||||
<li><a href="#orgd336594">1.1. Open file</a></li>
|
||||
<li><a href="#orgfb3b031">1.2. Electron</a></li>
|
||||
<li><a href="#org0882a99">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#orga2511f7">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org2f54c80">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org825d0c2">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#orgb3ef571">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org187f6df">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgabbb592">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb896bb9">1.4. Basis set and AOs</a>
|
||||
<li><a href="#orgbf0764b">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org23b9458">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org606a747">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org09cbaa1">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org2ea6e7d">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgf912f5a">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org1641c67">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org3320e47">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgaf131a4">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org6e5d88c">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org7e3bcfd">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org62167f1">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgb686524">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orge6d155c">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org5f453cd">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#orga629d5f">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgd9e95cf">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org92e59f2">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orga530a62">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org017c14f">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org8fa2361">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org8cd07f2">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgfcbdf9c">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org9d23502">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org9179cc5">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orge677e3b">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org2932660">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgc023f13">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org00b0f81">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org00c9165">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orgb1e2e95">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org8f248b6">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org92a1662">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#orga79fa47">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgc50625a">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org85dd885">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#orgd51a71b">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6506fdb">2. Read everything</a></li>
|
||||
<li><a href="#orgc26cfba">3. Test</a>
|
||||
<li><a href="#org0fd39b5">2. Read everything</a></li>
|
||||
<li><a href="#org765d296">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org5f4b4dc">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org41cfc94">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orge3fc5e3">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgd71b7a0">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org6689040">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgcf33206">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgfd39266">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org09959a1">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-org0eff72a" class="outline-2">
|
||||
<h2 id="org0eff72a"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-orgd6f6ba8" class="outline-2">
|
||||
<h2 id="orgd6f6ba8"><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-org5db0723" class="outline-3">
|
||||
<h3 id="org5db0723"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-orgd336594" class="outline-3">
|
||||
<h3 id="orgd336594"><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-org23c324b" class="outline-3">
|
||||
<h3 id="org23c324b"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-orgfb3b031" class="outline-3">
|
||||
<h3 id="orgfb3b031"><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-orgc97009a" class="outline-3">
|
||||
<h3 id="orgc97009a"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org0882a99" class="outline-3">
|
||||
<h3 id="org0882a99"><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-orga2511f7" class="outline-4">
|
||||
<h4 id="orga2511f7"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-orgb3ef571" class="outline-4">
|
||||
<h4 id="orgb3ef571"><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-org2f54c80" class="outline-4">
|
||||
<h4 id="org2f54c80"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org187f6df" class="outline-4">
|
||||
<h4 id="org187f6df"><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-org825d0c2" class="outline-4">
|
||||
<h4 id="org825d0c2"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-orgabbb592" class="outline-4">
|
||||
<h4 id="orgabbb592"><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-orgb896bb9" class="outline-3">
|
||||
<h3 id="orgb896bb9"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-orgbf0764b" class="outline-3">
|
||||
<h3 id="orgbf0764b"><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-org23b9458" class="outline-4">
|
||||
<h4 id="org23b9458"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-orga629d5f" class="outline-4">
|
||||
<h4 id="orga629d5f"><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-org606a747" class="outline-4">
|
||||
<h4 id="org606a747"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-orgd9e95cf" class="outline-4">
|
||||
<h4 id="orgd9e95cf"><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-org09cbaa1" class="outline-4">
|
||||
<h4 id="org09cbaa1"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org92e59f2" class="outline-4">
|
||||
<h4 id="org92e59f2"><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-org2ea6e7d" class="outline-4">
|
||||
<h4 id="org2ea6e7d"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-orga530a62" class="outline-4">
|
||||
<h4 id="orga530a62"><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-orgf912f5a" class="outline-4">
|
||||
<h4 id="orgf912f5a"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org017c14f" class="outline-4">
|
||||
<h4 id="org017c14f"><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">{
|
||||
@ -834,8 +834,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1641c67" class="outline-4">
|
||||
<h4 id="org1641c67"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org8fa2361" class="outline-4">
|
||||
<h4 id="org8fa2361"><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">{
|
||||
@ -920,8 +920,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3320e47" class="outline-4">
|
||||
<h4 id="org3320e47"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org8cd07f2" class="outline-4">
|
||||
<h4 id="org8cd07f2"><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">{
|
||||
@ -966,8 +966,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaf131a4" class="outline-4">
|
||||
<h4 id="orgaf131a4"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-orgfcbdf9c" class="outline-4">
|
||||
<h4 id="orgfcbdf9c"><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">{
|
||||
@ -1051,8 +1051,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6e5d88c" class="outline-4">
|
||||
<h4 id="org6e5d88c"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org9d23502" class="outline-4">
|
||||
<h4 id="org9d23502"><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">{
|
||||
@ -1132,8 +1132,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e3bcfd" class="outline-4">
|
||||
<h4 id="org7e3bcfd"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org9179cc5" class="outline-4">
|
||||
<h4 id="org9179cc5"><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">{
|
||||
@ -1178,8 +1178,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org62167f1" class="outline-4">
|
||||
<h4 id="org62167f1"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orge677e3b" class="outline-4">
|
||||
<h4 id="orge677e3b"><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">{
|
||||
@ -1224,8 +1224,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb686524" class="outline-4">
|
||||
<h4 id="orgb686524"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org2932660" class="outline-4">
|
||||
<h4 id="org2932660"><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">{
|
||||
@ -1270,8 +1270,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge6d155c" class="outline-4">
|
||||
<h4 id="orge6d155c"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-orgc023f13" class="outline-4">
|
||||
<h4 id="orgc023f13"><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">{
|
||||
@ -1316,8 +1316,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5f453cd" class="outline-4">
|
||||
<h4 id="org5f453cd"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org00b0f81" class="outline-4">
|
||||
<h4 id="org00b0f81"><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">{
|
||||
@ -1372,8 +1372,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org00c9165" class="outline-3">
|
||||
<h3 id="org00c9165"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgb1e2e95" class="outline-3">
|
||||
<h3 id="orgb1e2e95"><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.
|
||||
@ -1399,8 +1399,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f248b6" class="outline-4">
|
||||
<h4 id="org8f248b6"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-orga79fa47" class="outline-4">
|
||||
<h4 id="orga79fa47"><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;
|
||||
@ -1423,8 +1423,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org92a1662" class="outline-4">
|
||||
<h4 id="org92a1662"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-orgc50625a" class="outline-4">
|
||||
<h4 id="orgc50625a"><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">{
|
||||
@ -1473,12 +1473,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org85dd885" class="outline-3">
|
||||
<h3 id="org85dd885"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-orgd51a71b" class="outline-3">
|
||||
<h3 id="orgd51a71b"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org6506fdb" class="outline-2">
|
||||
<h2 id="org6506fdb"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org0fd39b5" class="outline-2">
|
||||
<h2 id="org0fd39b5"><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> <span style="color: #0000ff;">qmckl_trexio_read</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span>* <span style="color: #a0522d;">file_name</span>);
|
||||
@ -1559,8 +1559,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc26cfba" class="outline-2">
|
||||
<h2 id="orgc26cfba"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org765d296" class="outline-2">
|
||||
<h2 id="org765d296"><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
|
||||
@ -1594,8 +1594,8 @@ rc = qmckl_trexio_read(context, fname);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5f4b4dc" class="outline-4">
|
||||
<h4 id="org5f4b4dc"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org6689040" class="outline-4">
|
||||
<h4 id="org6689040"><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>);
|
||||
@ -1613,8 +1613,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org41cfc94" class="outline-4">
|
||||
<h4 id="org41cfc94"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-orgcf33206" class="outline-4">
|
||||
<h4 id="orgcf33206"><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>);
|
||||
@ -1654,8 +1654,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge3fc5e3" class="outline-4">
|
||||
<h4 id="orge3fc5e3"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-orgfd39266" class="outline-4">
|
||||
<h4 id="orgfd39266"><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>);
|
||||
@ -1763,8 +1763,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd71b7a0" class="outline-4">
|
||||
<h4 id="orgd71b7a0"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org09959a1" class="outline-4">
|
||||
<h4 id="org09959a1"><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>);
|
||||
@ -1794,7 +1794,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-14 Mon 23:46</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 10:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-02-14 Mon 23:46 -->
|
||||
<!-- 2022-02-15 Tue 10:11 -->
|
||||
<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="#orga13837a">1. Verificarlo probes</a>
|
||||
<li><a href="#org49ee920">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org5acb49e">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org632eb72">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org3a3209a">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgc79676c">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org2d8e89d">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org05d13f3">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org45d1f5c">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org7ca7da6">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgf36e96d">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgeeac3ff">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="#orgd5fa35d">2. Fortran wrappers</a></li>
|
||||
<li><a href="#orgd8eb185">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga13837a" class="outline-2">
|
||||
<h2 id="orga13837a"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org49ee920" class="outline-2">
|
||||
<h2 id="org49ee920"><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-org5acb49e" class="outline-3">
|
||||
<h3 id="org5acb49e"><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-org05d13f3" class="outline-3">
|
||||
<h3 id="org05d13f3"><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-org632eb72" class="outline-3">
|
||||
<h3 id="org632eb72"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org45d1f5c" class="outline-3">
|
||||
<h3 id="org45d1f5c"><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-org3a3209a" class="outline-3">
|
||||
<h3 id="org3a3209a"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org7ca7da6" class="outline-3">
|
||||
<h3 id="org7ca7da6"><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-orgc79676c" class="outline-3">
|
||||
<h3 id="orgc79676c"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-orgf36e96d" class="outline-3">
|
||||
<h3 id="orgf36e96d"><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-org2d8e89d" class="outline-3">
|
||||
<h3 id="org2d8e89d"><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-orgeeac3ff" class="outline-3">
|
||||
<h3 id="orgeeac3ff"><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-orgd5fa35d" class="outline-2">
|
||||
<h2 id="orgd5fa35d"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-orgd8eb185" class="outline-2">
|
||||
<h2 id="orgd8eb185"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||
@ -663,7 +663,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-02-14 Mon 23:46</p>
|
||||
<p class="date">Created: 2022-02-15 Tue 10:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
x
Reference in New Issue
Block a user