mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2025-01-08 04:19:15 +01:00
Deploying to gh-pages from @ TREX-CoE/qmckl@be2a7199c2 🚀
This commit is contained in:
scemama
parent
3dbb454229
commit
dc6ad35d72
@ -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>
|
||||
<!-- 2024-02-14 Wed 10:00 -->
|
||||
<!-- 2024-02-14 Wed 10:15 -->
|
||||
<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>
|
||||
@ -375,7 +375,7 @@ and bug reports should be submitted at
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-14 Wed 10:00</p>
|
||||
<p class="date">Created: 2024-02-14 Wed 10:15</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>
|
||||
<!-- 2024-02-14 Wed 10:00 -->
|
||||
<!-- 2024-02-14 Wed 10:15 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Introduction</title>
|
||||
@ -346,36 +346,36 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org284a53c">1. Installing QMCkl</a>
|
||||
<li><a href="#org7cac93b">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org7c88dde">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#orgfca16e1">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org4377324">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org30e7e4a">1.2. Installing from the source repository (for developers)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org13e32f6">2. Using QMCkl</a></li>
|
||||
<li><a href="#org208e576">3. Developing in QMCkl</a>
|
||||
<li><a href="#orgdca5473">2. Using QMCkl</a></li>
|
||||
<li><a href="#org4a51043">3. Developing in QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#orga46f407">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgcf828f7">3.2. Source code editing</a></li>
|
||||
<li><a href="#org2e3f962">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org0cee9b5">3.4. Coding rules</a></li>
|
||||
<li><a href="#org6c6b573">3.5. Design of the library</a></li>
|
||||
<li><a href="#orgdbbc11f">3.6. Naming conventions</a></li>
|
||||
<li><a href="#orgbdc266e">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org50b426a">3.8. Global state</a></li>
|
||||
<li><a href="#org3e7a1cc">3.9. Headers</a></li>
|
||||
<li><a href="#orgb31ba26">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org5b48308">3.11. High-level functions</a></li>
|
||||
<li><a href="#org78bc714">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org8c7bd77">3.13. Algorithms</a></li>
|
||||
<li><a href="#orgbd672ae">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgeb1e63a">3.2. Source code editing</a></li>
|
||||
<li><a href="#org1b4c802">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#orgbec8883">3.4. Coding rules</a></li>
|
||||
<li><a href="#org6f07969">3.5. Design of the library</a></li>
|
||||
<li><a href="#orgf152c03">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org4e26d96">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org4352462">3.8. Global state</a></li>
|
||||
<li><a href="#org784b760">3.9. Headers</a></li>
|
||||
<li><a href="#orge847b38">3.10. Low-level functions</a></li>
|
||||
<li><a href="#orgc6cb4ff">3.11. High-level functions</a></li>
|
||||
<li><a href="#orgbb06627">3.12. Numerical precision</a></li>
|
||||
<li><a href="#orgffffe85">3.13. Algorithms</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org284a53c" class="outline-2">
|
||||
<h2 id="org284a53c"><span class="section-number-2">1</span> Installing QMCkl</h2>
|
||||
<div id="outline-container-org7cac93b" class="outline-2">
|
||||
<h2 id="org7cac93b"><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
|
||||
@ -384,8 +384,8 @@ The latest version fo QMCkl can be downloaded
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7c88dde" class="outline-3">
|
||||
<h3 id="org7c88dde"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
|
||||
<div id="outline-container-org4377324" class="outline-3">
|
||||
<h3 id="org4377324"><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
|
||||
@ -400,8 +400,8 @@ options are defined using <code>CFLAGS</code> and <code>FCFLAGS</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfca16e1" class="outline-3">
|
||||
<h3 id="orgfca16e1"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
|
||||
<div id="outline-container-org30e7e4a" class="outline-3">
|
||||
<h3 id="org30e7e4a"><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
|
||||
@ -422,8 +422,8 @@ to be executed first.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org13e32f6" class="outline-2">
|
||||
<h2 id="org13e32f6"><span class="section-number-2">2</span> Using QMCkl</h2>
|
||||
<div id="outline-container-orgdca5473" class="outline-2">
|
||||
<h2 id="orgdca5473"><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
|
||||
@ -452,12 +452,12 @@ Both files are located in the <code>include/</code> directory.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org208e576" class="outline-2">
|
||||
<h2 id="org208e576"><span class="section-number-2">3</span> Developing in QMCkl</h2>
|
||||
<div id="outline-container-org4a51043" class="outline-2">
|
||||
<h2 id="org4a51043"><span class="section-number-2">3</span> Developing in QMCkl</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orga46f407" class="outline-3">
|
||||
<h3 id="orga46f407"><span class="section-number-3">3.1</span> Literate programming</h3>
|
||||
<div id="outline-container-orgbd672ae" class="outline-3">
|
||||
<h3 id="orgbd672ae"><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
|
||||
@ -507,8 +507,8 @@ tarball contains the generated source code.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcf828f7" class="outline-3">
|
||||
<h3 id="orgcf828f7"><span class="section-number-3">3.2</span> Source code editing</h3>
|
||||
<div id="outline-container-orgeb1e63a" class="outline-3">
|
||||
<h3 id="orgeb1e63a"><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>.
|
||||
@ -539,8 +539,8 @@ org-mode.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2e3f962" class="outline-3">
|
||||
<h3 id="org2e3f962"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
|
||||
<div id="outline-container-org1b4c802" class="outline-3">
|
||||
<h3 id="org1b4c802"><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
|
||||
@ -604,8 +604,8 @@ For more guidelines on using Fortran to generate a C interface, see
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0cee9b5" class="outline-3">
|
||||
<h3 id="org0cee9b5"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-orgbec8883" class="outline-3">
|
||||
<h3 id="orgbec8883"><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
|
||||
@ -625,8 +625,8 @@ make cppcheck ; cat cppcheck.out
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6c6b573" class="outline-3">
|
||||
<h3 id="org6c6b573"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org6f07969" class="outline-3">
|
||||
<h3 id="org6f07969"><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
|
||||
@ -637,8 +637,8 @@ functions (see below).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdbbc11f" class="outline-3">
|
||||
<h3 id="orgdbbc11f"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-orgf152c03" class="outline-3">
|
||||
<h3 id="orgf152c03"><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
|
||||
@ -659,8 +659,8 @@ form is allowed.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbdc266e" class="outline-3">
|
||||
<h3 id="orgbdc266e"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org4e26d96" class="outline-3">
|
||||
<h3 id="org4e26d96"><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
|
||||
@ -692,15 +692,15 @@ bindings in other languages in other repositories.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org50b426a" class="outline-3">
|
||||
<h3 id="org50b426a"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org4352462" class="outline-3">
|
||||
<h3 id="org4352462"><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="orgc1ffdd5">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="orgebfd51b">=context=</a> contains the global
|
||||
state of the library, and is used as the first argument of many
|
||||
QMCkl functions.
|
||||
</p>
|
||||
@ -714,8 +714,8 @@ the state is done by setters and getters, prefixed by
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3e7a1cc" class="outline-3">
|
||||
<h3 id="org3e7a1cc"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org784b760" class="outline-3">
|
||||
<h3 id="org784b760"><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
|
||||
@ -803,8 +803,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb31ba26" class="outline-3">
|
||||
<h3 id="orgb31ba26"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-orge847b38" class="outline-3">
|
||||
<h3 id="orge847b38"><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
|
||||
@ -813,14 +813,14 @@ 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="#orgc1ffdd5"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#orgebfd51b"><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-org5b48308" class="outline-3">
|
||||
<h3 id="org5b48308"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-orgc6cb4ff" class="outline-3">
|
||||
<h3 id="orgc6cb4ff"><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.
|
||||
@ -832,8 +832,8 @@ temporary storage, to simplify the use of accelerators.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org78bc714" class="outline-3">
|
||||
<h3 id="org78bc714"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-orgbb06627" class="outline-3">
|
||||
<h3 id="orgbb06627"><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
|
||||
@ -841,7 +841,7 @@ 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="#orgc1ffdd5"><code>context</code></a> variable.
|
||||
specified in the <a href="#orgebfd51b"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c7bd77" class="outline-3">
|
||||
<h3 id="org8c7bd77"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-orgffffe85" class="outline-3">
|
||||
<h3 id="orgffffe85"><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
|
||||
@ -926,7 +926,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-14 Wed 10:00</p>
|
||||
<p class="date">Created: 2024-02-14 Wed 10:15</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
218
qmckl_ao.html
218
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>
|
||||
<!-- 2024-02-14 Wed 10:00 -->
|
||||
<!-- 2024-02-14 Wed 10:15 -->
|
||||
<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>
|
||||
@ -346,62 +346,62 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgcf46cb6">1. Introduction</a></li>
|
||||
<li><a href="#org35d2bfb">2. Context</a>
|
||||
<li><a href="#org6761c5d">1. Introduction</a></li>
|
||||
<li><a href="#orga1a7ed0">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org8a34fdb">2.1. Constant data</a>
|
||||
<li><a href="#orgd63fcf4">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org47085a7">2.1.1. Initialization functions</a>
|
||||
<li><a href="#orgd1f8c14">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgc74c57f">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org6b25bb7">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org316b784">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgd84e938">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc2d63e3">2.1.2. Access functions</a>
|
||||
<li><a href="#orgf2ca03a">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org4e45bd8">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org2c98638">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org714590b">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org6c717a0">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8fd0443">2.2. Computed data</a>
|
||||
<li><a href="#org5d385f3">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#orgcc1e399">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org2a21885">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org4ee8cb3">2.2.3. Access functions</a></li>
|
||||
<li><a href="#orgfa7ee2c">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org79037e1">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org060c796">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org138c414">3. Radial part</a>
|
||||
<li><a href="#orgdfbf2f8">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orge9b7ff1">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgd9b6a14">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org3392a92">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org2292296">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgab45706">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org7445f8b">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0eabe8f">4. Polynomial part</a>
|
||||
<li><a href="#orgb1ab4c8">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org6277545">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org0fdd26e">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org8779eae">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgaed6ebb">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orged9c526">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#orga2bffe2">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#orgce52b87">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#orgd97c7f8">5.2. Values only</a>
|
||||
<li><a href="#orgdf42100">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#orgc5554ee">5.2. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org3bae860">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org337c6c7">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org2b7fb72">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#orga365e4e">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org8dd049a">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org38789ac">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdbccc61">5.3. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org798aeeb">5.3. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orge87c1ff">5.3.1. Reference version</a></li>
|
||||
<li><a href="#orgfc4a837">5.3.2. HPC version</a></li>
|
||||
<li><a href="#org510ae0e">5.3.3. Interfaces</a></li>
|
||||
<li><a href="#orgf4ee616">5.3.1. Reference version</a></li>
|
||||
<li><a href="#org15d38ed">5.3.2. HPC version</a></li>
|
||||
<li><a href="#orgbde76e0">5.3.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -410,8 +410,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcf46cb6" class="outline-2">
|
||||
<h2 id="orgcf46cb6"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org6761c5d" class="outline-2">
|
||||
<h2 id="org6761c5d"><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
|
||||
@ -464,19 +464,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org35d2bfb" class="outline-2">
|
||||
<h2 id="org35d2bfb"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orga1a7ed0" class="outline-2">
|
||||
<h2 id="orga1a7ed0"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org8a34fdb" class="outline-3">
|
||||
<h3 id="org8a34fdb"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-orgd63fcf4" class="outline-3">
|
||||
<h3 id="orgd63fcf4"><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="orgc6f7299" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5cf2087" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -710,7 +710,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="orgbb8487a"><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="orgca743e5"><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>,
|
||||
@ -747,7 +747,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="orgabdb78a"><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="org17866ba"><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>);
|
||||
|
||||
@ -785,17 +785,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org47085a7" class="outline-4">
|
||||
<h4 id="org47085a7"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-orgd1f8c14" class="outline-4">
|
||||
<h4 id="orgd1f8c14"><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="#org35d2bfb">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orga1a7ed0">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc74c57f" class="outline-5">
|
||||
<h5 id="orgc74c57f"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org316b784" class="outline-5">
|
||||
<h5 id="org316b784"><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
|
||||
@ -919,8 +919,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6b25bb7" class="outline-5">
|
||||
<h5 id="org6b25bb7"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgd84e938" class="outline-5">
|
||||
<h5 id="orgd84e938"><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>
|
||||
@ -1103,17 +1103,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc2d63e3" class="outline-4">
|
||||
<h4 id="orgc2d63e3"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-orgf2ca03a" class="outline-4">
|
||||
<h4 id="orgf2ca03a"><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="#org35d2bfb">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orga1a7ed0">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4e45bd8" class="outline-5">
|
||||
<h5 id="org4e45bd8"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org714590b" class="outline-5">
|
||||
<h5 id="org714590b"><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>
|
||||
@ -1235,8 +1235,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c98638" class="outline-5">
|
||||
<h5 id="org2c98638"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org6c717a0" class="outline-5">
|
||||
<h5 id="org6c717a0"><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>
|
||||
@ -1420,8 +1420,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8fd0443" class="outline-3">
|
||||
<h3 id="org8fd0443"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org5d385f3" class="outline-3">
|
||||
<h3 id="org5d385f3"><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:
|
||||
@ -1496,8 +1496,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcc1e399" class="outline-4">
|
||||
<h4 id="orgcc1e399"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-orgfa7ee2c" class="outline-4">
|
||||
<h4 id="orgfa7ee2c"><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
|
||||
@ -1511,8 +1511,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2a21885" class="outline-4">
|
||||
<h4 id="org2a21885"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org79037e1" class="outline-4">
|
||||
<h4 id="org79037e1"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<p>
|
||||
For faster access, we provide extra arrays for the shell information as:
|
||||
@ -1542,8 +1542,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4ee8cb3" class="outline-4">
|
||||
<h4 id="org4ee8cb3"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-org060c796" class="outline-4">
|
||||
<h4 id="org060c796"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1556,7 +1556,7 @@ which is a matrix-vector product.
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of primitive
|
||||
basis functions evaluated at the current coordinates.
|
||||
See section <a href="#orgd9b6a14">3.2</a>.
|
||||
See section <a href="#orgab45706">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1569,7 +1569,7 @@ See section <a href="#orgd9b6a14">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org3392a92">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org7445f8b">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1583,7 +1583,7 @@ evaluated at the current coordinates. See section <a href="#org3392a92">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="#orged9c526">5</a>.
|
||||
See section <a href="#orga2bffe2">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1608,7 +1608,7 @@ Uses the given array to compute the VGL.
|
||||
|
||||
<p>
|
||||
Returns the array of values of the atomic orbitals evaluated at
|
||||
the current coordinates. See section <a href="#orged9c526">5</a>.
|
||||
the current coordinates. See section <a href="#orga2bffe2">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1627,12 +1627,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org138c414" class="outline-2">
|
||||
<h2 id="org138c414"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-orgdfbf2f8" class="outline-2">
|
||||
<h2 id="orgdfbf2f8"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orge9b7ff1" class="outline-3">
|
||||
<h3 id="orge9b7ff1"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org2292296" class="outline-3">
|
||||
<h3 id="org2292296"><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
|
||||
@ -1806,10 +1806,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd9b6a14" class="outline-3">
|
||||
<h3 id="orgd9b6a14"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-orgab45706" class="outline-3">
|
||||
<h3 id="orgab45706"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="orgd07a4f8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf0cd827" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1972,10 +1972,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3392a92" class="outline-3">
|
||||
<h3 id="org3392a92"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org7445f8b" class="outline-3">
|
||||
<h3 id="org7445f8b"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org22c2597" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6fd53c9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2232,8 +2232,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0eabe8f" class="outline-2">
|
||||
<h2 id="org0eabe8f"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-orgb1ab4c8" class="outline-2">
|
||||
<h2 id="orgb1ab4c8"><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
|
||||
@ -2253,8 +2253,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6277545" class="outline-3">
|
||||
<h3 id="org6277545"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org8779eae" class="outline-3">
|
||||
<h3 id="org8779eae"><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>
|
||||
@ -2266,7 +2266,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="org32fdebf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga94abc5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2409,8 +2409,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0fdd26e" class="outline-3">
|
||||
<h3 id="org0fdd26e"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-orgaed6ebb" class="outline-3">
|
||||
<h3 id="orgaed6ebb"><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 \(\mathbf{R}_i\)
|
||||
@ -2455,7 +2455,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org05d3a3d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf895f95" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3250,12 +3250,12 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged9c526" class="outline-2">
|
||||
<h2 id="orged9c526"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orga2bffe2" class="outline-2">
|
||||
<h2 id="orga2bffe2"><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-orgce52b87" class="outline-3">
|
||||
<h3 id="orgce52b87"><span class="section-number-3">5.1</span> Determination of nucleus ranges</h3>
|
||||
<div id="outline-container-orgdf42100" class="outline-3">
|
||||
<h3 id="orgdf42100"><span class="section-number-3">5.1</span> Determination of nucleus ranges</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
The range of a nucleus is defined as the distance beyond which all
|
||||
@ -3422,14 +3422,14 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd97c7f8" class="outline-3">
|
||||
<h3 id="orgd97c7f8"><span class="section-number-3">5.2</span> Values only</h3>
|
||||
<div id="outline-container-orgc5554ee" class="outline-3">
|
||||
<h3 id="orgc5554ee"><span class="section-number-3">5.2</span> Values only</h3>
|
||||
<div class="outline-text-3" id="text-5-2">
|
||||
</div>
|
||||
<div id="outline-container-org3bae860" class="outline-4">
|
||||
<h4 id="org3bae860"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-orga365e4e" class="outline-4">
|
||||
<h4 id="orga365e4e"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org385e5c8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge84fb21" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3670,10 +3670,10 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org337c6c7" class="outline-4">
|
||||
<h4 id="org337c6c7"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-org8dd049a" class="outline-4">
|
||||
<h4 id="org8dd049a"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org2bc6946" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbd9af53" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3831,8 +3831,8 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2b7fb72" class="outline-4">
|
||||
<h4 id="org2b7fb72"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org38789ac" class="outline-4">
|
||||
<h4 id="org38789ac"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_value_doc</span> (
|
||||
@ -3881,14 +3881,14 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdbccc61" class="outline-3">
|
||||
<h3 id="orgdbccc61"><span class="section-number-3">5.3</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org798aeeb" class="outline-3">
|
||||
<h3 id="org798aeeb"><span class="section-number-3">5.3</span> Value, gradients, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-5-3">
|
||||
</div>
|
||||
<div id="outline-container-orge87c1ff" class="outline-4">
|
||||
<h4 id="orge87c1ff"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div id="outline-container-orgf4ee616" class="outline-4">
|
||||
<h4 id="orgf4ee616"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-1">
|
||||
<table id="org195e561" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8e611c1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4157,10 +4157,10 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc4a837" class="outline-4">
|
||||
<h4 id="orgfc4a837"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div id="outline-container-org15d38ed" class="outline-4">
|
||||
<h4 id="org15d38ed"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-2">
|
||||
<table id="orgc2ad50b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3e06e97" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4319,8 +4319,8 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org510ae0e" class="outline-4">
|
||||
<h4 id="org510ae0e"><span class="section-number-4">5.3.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orgbde76e0" class="outline-4">
|
||||
<h4 id="orgbde76e0"><span class="section-number-4">5.3.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-3-3">
|
||||
<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> (
|
||||
@ -4372,7 +4372,7 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-14 Wed 10:00</p>
|
||||
<p class="date">Created: 2024-02-14 Wed 10:15</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
184
qmckl_blas.html
184
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>
|
||||
<!-- 2024-02-14 Wed 10:00 -->
|
||||
<!-- 2024-02-14 Wed 10:15 -->
|
||||
<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>
|
||||
@ -346,56 +346,56 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org91c16db">-</a></li>
|
||||
<li><a href="#org271dfbc">1. Data types</a>
|
||||
<li><a href="#orgcbbfe86">-</a></li>
|
||||
<li><a href="#org767ad55">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#orgfd633e5">1.1. Vector</a></li>
|
||||
<li><a href="#orgfcbb6df">1.2. Matrix</a></li>
|
||||
<li><a href="#org236a04a">1.3. Tensor</a></li>
|
||||
<li><a href="#orgfcdbee8">1.4. Reshaping</a>
|
||||
<li><a href="#org5505d8d">1.1. Vector</a></li>
|
||||
<li><a href="#orgd0ba3f0">1.2. Matrix</a></li>
|
||||
<li><a href="#orgfe1ff50">1.3. Tensor</a></li>
|
||||
<li><a href="#orgd36d7ba">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org352fa9a">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org591bc26">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org127eb3d">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgddac45b">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org3b92008">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org6646e00">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#orgc1e05b9">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org152b917">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgbbcec30">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org15eabf3">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgb929c39">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org97f359b">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org193d21d">1.5. Access macros</a></li>
|
||||
<li><a href="#orgf590158">1.6. Set all elements</a>
|
||||
<li><a href="#org2282cf4">1.5. Access macros</a></li>
|
||||
<li><a href="#org4b23832">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#orgb4cfc1a">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgcdf8e97">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orge6d3d3a">1.6.3. Tensor</a></li>
|
||||
<li><a href="#orgc914e77">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgd3149a2">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org3c62599">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org91db5d8">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org046c3c5">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
<li><a href="#org59fdbfa">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orge2bc0fe">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf10f419">2. Matrix operations</a>
|
||||
<li><a href="#orge3fe602">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org3e610f5">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orge2ee0bb">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org35fd82b">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org53f02d9">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org9507884">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org178341b">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgf1dedd6">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org5335c63">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org6c7fc85">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org79753bf">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgbc69036">2.5.1. C interface</a></li>
|
||||
<li><a href="#orgd6878d6">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org91479f6">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#orgeaa8b43">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org03009d1">3. Utilities</a></li>
|
||||
<li><a href="#orgbc24a01">3. Utilities</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org91c16db" class="outline-2">
|
||||
<h2 id="org91c16db">-</h2>
|
||||
<div class="outline-text-2" id="text-org91c16db">
|
||||
<div id="outline-container-orgcbbfe86" class="outline-2">
|
||||
<h2 id="orgcbbfe86">-</h2>
|
||||
<div class="outline-text-2" id="text-orgcbbfe86">
|
||||
<p>
|
||||
Basic linear algebra data types and operations are described in this file.
|
||||
The data types are private, so that HPC implementations can use
|
||||
@ -409,12 +409,12 @@ are not intended to be passed to external codes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org271dfbc" class="outline-2">
|
||||
<h2 id="org271dfbc"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org767ad55" class="outline-2">
|
||||
<h2 id="org767ad55"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgfd633e5" class="outline-3">
|
||||
<h3 id="orgfd633e5"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org5505d8d" class="outline-3">
|
||||
<h3 id="org5505d8d"><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">
|
||||
|
||||
@ -468,8 +468,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfcbb6df" class="outline-3">
|
||||
<h3 id="orgfcbb6df"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-orgd0ba3f0" class="outline-3">
|
||||
<h3 id="orgd0ba3f0"><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">
|
||||
|
||||
@ -529,8 +529,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org236a04a" class="outline-3">
|
||||
<h3 id="org236a04a"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-orgfe1ff50" class="outline-3">
|
||||
<h3 id="orgfe1ff50"><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">
|
||||
|
||||
@ -597,16 +597,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfcdbee8" class="outline-3">
|
||||
<h3 id="orgfcdbee8"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-orgd36d7ba" class="outline-3">
|
||||
<h3 id="orgd36d7ba"><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-org352fa9a" class="outline-4">
|
||||
<h4 id="org352fa9a"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-orgc1e05b9" class="outline-4">
|
||||
<h4 id="orgc1e05b9"><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>
|
||||
@ -622,8 +622,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org591bc26" class="outline-4">
|
||||
<h4 id="org591bc26"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org152b917" class="outline-4">
|
||||
<h4 id="org152b917"><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>
|
||||
@ -639,8 +639,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org127eb3d" class="outline-4">
|
||||
<h4 id="org127eb3d"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-orgbbcec30" class="outline-4">
|
||||
<h4 id="orgbbcec30"><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>
|
||||
@ -654,8 +654,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgddac45b" class="outline-4">
|
||||
<h4 id="orgddac45b"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org15eabf3" class="outline-4">
|
||||
<h4 id="org15eabf3"><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>
|
||||
@ -671,8 +671,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3b92008" class="outline-4">
|
||||
<h4 id="org3b92008"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-orgb929c39" class="outline-4">
|
||||
<h4 id="orgb929c39"><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>
|
||||
@ -686,8 +686,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6646e00" class="outline-4">
|
||||
<h4 id="org6646e00"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org97f359b" class="outline-4">
|
||||
<h4 id="org97f359b"><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>
|
||||
@ -704,8 +704,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org193d21d" class="outline-3">
|
||||
<h3 id="org193d21d"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org2282cf4" class="outline-3">
|
||||
<h3 id="org2282cf4"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
Macros are provided to ease the access to vectors, matrices and
|
||||
@ -730,12 +730,12 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf590158" class="outline-3">
|
||||
<h3 id="orgf590158"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org4b23832" class="outline-3">
|
||||
<h3 id="org4b23832"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div class="outline-text-3" id="text-1-6">
|
||||
</div>
|
||||
<div id="outline-container-orgb4cfc1a" class="outline-4">
|
||||
<h4 id="orgb4cfc1a"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-orgc914e77" class="outline-4">
|
||||
<h4 id="orgc914e77"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -745,8 +745,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcdf8e97" class="outline-4">
|
||||
<h4 id="orgcdf8e97"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-orgd3149a2" class="outline-4">
|
||||
<h4 id="orgd3149a2"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-6-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -756,8 +756,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge6d3d3a" class="outline-4">
|
||||
<h4 id="orge6d3d3a"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org3c62599" class="outline-4">
|
||||
<h4 id="org3c62599"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-6-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -768,8 +768,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org91db5d8" class="outline-3">
|
||||
<h3 id="org91db5d8"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org59fdbfa" class="outline-3">
|
||||
<h3 id="org59fdbfa"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div class="outline-text-3" id="text-1-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -851,8 +851,8 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org046c3c5" class="outline-3">
|
||||
<h3 id="org046c3c5"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div id="outline-container-orge2bc0fe" class="outline-3">
|
||||
<h3 id="orge2bc0fe"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div class="outline-text-3" id="text-1-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span>* <span style="color: #0000ff;">qmckl_alloc_double_of_vector</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -876,12 +876,12 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf10f419" class="outline-2">
|
||||
<h2 id="orgf10f419"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-orge3fe602" class="outline-2">
|
||||
<h2 id="orge3fe602"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org3e610f5" class="outline-3">
|
||||
<h3 id="org3e610f5"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org178341b" class="outline-3">
|
||||
<h3 id="org178341b"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Matrix multiplication with a BLAS interface:
|
||||
@ -893,7 +893,7 @@ Matrix multiplication with a BLAS interface:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orgcbe3177" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org697cd6b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1052,8 +1052,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge2ee0bb" class="outline-3">
|
||||
<h3 id="orge2ee0bb"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-orgf1dedd6" class="outline-3">
|
||||
<h3 id="orgf1dedd6"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
"Size-safe" proxy function with the same functionality as <code>qmckl_dgemm</code>
|
||||
@ -1062,7 +1062,7 @@ are required primarily for the Python API, where compatibility with
|
||||
NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
<table id="org07b7e23" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4b98c8c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1248,8 +1248,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org35fd82b" class="outline-3">
|
||||
<h3 id="org35fd82b"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org5335c63" class="outline-3">
|
||||
<h3 id="org5335c63"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
@ -1261,7 +1261,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org58c2081" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1ca6080" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1355,8 +1355,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org53f02d9" class="outline-3">
|
||||
<h3 id="org53f02d9"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org6c7fc85" class="outline-3">
|
||||
<h3 id="org6c7fc85"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
Given a matrix \(\mathbf{A}\), the adjugate matrix
|
||||
@ -1374,7 +1374,7 @@ 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="org0238891" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2cb3d17" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1570,8 +1570,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9507884" class="outline-3">
|
||||
<h3 id="org9507884"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-org79753bf" class="outline-3">
|
||||
<h3 id="org79753bf"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
<p>
|
||||
"Size-safe" proxy function with the same functionality as <code>qmckl_adjugate</code>
|
||||
@ -1581,7 +1581,7 @@ NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
|
||||
<table id="org087f739" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdf024a5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,13 +1703,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbc69036" class="outline-4">
|
||||
<h4 id="orgbc69036"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-orgd6878d6" class="outline-4">
|
||||
<h4 id="orgd6878d6"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org91479f6" class="outline-3">
|
||||
<h3 id="org91479f6"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-orgeaa8b43" class="outline-3">
|
||||
<h3 id="orgeaa8b43"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -1770,8 +1770,8 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org03009d1" class="outline-2">
|
||||
<h2 id="org03009d1"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div id="outline-container-orgbc24a01" class="outline-2">
|
||||
<h2 id="orgbc24a01"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Trick to make MKL efficient on AMD
|
||||
@ -1789,7 +1789,7 @@ Trick to make MKL efficient on AMD
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-14 Wed 10:00</p>
|
||||
<p class="date">Created: 2024-02-14 Wed 10:15</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>
|
||||
<!-- 2024-02-14 Wed 10:00 -->
|
||||
<!-- 2024-02-14 Wed 10:15 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Context</title>
|
||||
@ -324,21 +324,21 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgce61207">1. Context handling</a>
|
||||
<li><a href="#org0e348b2">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orgba21da9">1.1. Data structure</a></li>
|
||||
<li><a href="#org993093a">1.2. Creation</a></li>
|
||||
<li><a href="#orgfb5783c">1.3. Locking</a></li>
|
||||
<li><a href="#orgb2e7f91">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org0890903">1.5. Destroy</a></li>
|
||||
<li><a href="#org6017b6b">1.1. Data structure</a></li>
|
||||
<li><a href="#org77454dd">1.2. Creation</a></li>
|
||||
<li><a href="#org931fa94">1.3. Locking</a></li>
|
||||
<li><a href="#org057a86c">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgbe1d002">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgce61207" class="outline-2">
|
||||
<h2 id="orgce61207"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org0e348b2" class="outline-2">
|
||||
<h2 id="org0e348b2"><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,
|
||||
@ -351,7 +351,7 @@ 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="org314b124"><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="orga3cbf3e"><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>
|
||||
@ -369,8 +369,8 @@ and <code>ctx</code> is a <code>qmckl_context_struct*</code> pointer.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgba21da9" class="outline-3">
|
||||
<h3 id="orgba21da9"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org6017b6b" class="outline-3">
|
||||
<h3 id="org6017b6b"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
The qmckl<sub>extra</sub> pointer lets the other implementation of the library
|
||||
@ -406,7 +406,7 @@ to be recomputed. The date is incremented when the context is touched.
|
||||
|
||||
<p>
|
||||
When a new element is added to the context, the functions
|
||||
<a href="#org993093a"><code>qmckl_context_create</code></a> <a href="#org0890903"><code>qmckl_context_destroy</code></a> and <a href="#orgb2e7f91"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org77454dd"><code>qmckl_context_create</code></a> <a href="#orgbe1d002"><code>qmckl_context_destroy</code></a> and <a href="#org057a86c"><code>qmckl_context_copy</code></a>
|
||||
should be updated in order to make deep copies.
|
||||
</p>
|
||||
|
||||
@ -427,8 +427,8 @@ This has the effect to increment the date of the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org993093a" class="outline-3">
|
||||
<h3 id="org993093a"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org77454dd" class="outline-3">
|
||||
<h3 id="org77454dd"><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.
|
||||
@ -445,8 +445,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgfb5783c" class="outline-3">
|
||||
<h3 id="orgfb5783c"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org931fa94" class="outline-3">
|
||||
<h3 id="org931fa94"><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
|
||||
@ -462,8 +462,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb2e7f91" class="outline-3">
|
||||
<h3 id="orgb2e7f91"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org057a86c" class="outline-3">
|
||||
<h3 id="org057a86c"><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
|
||||
@ -471,8 +471,8 @@ number of times the thread has locked it is saved in the
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0890903" class="outline-3">
|
||||
<h3 id="org0890903"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-orgbe1d002" class="outline-3">
|
||||
<h3 id="orgbe1d002"><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.
|
||||
@ -490,7 +490,7 @@ 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: 2024-02-14 Wed 10:00</p>
|
||||
<p class="date">Created: 2024-02-14 Wed 10:15</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>
|
||||
<!-- 2024-02-14 Wed 10:00 -->
|
||||
<!-- 2024-02-14 Wed 10:15 -->
|
||||
<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>
|
||||
@ -324,32 +324,32 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org0c8aecd">1. Context</a>
|
||||
<li><a href="#org573344a">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orge91ef1c">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc1e4e9d">1.2. Access functions</a></li>
|
||||
<li><a href="#orgf5f19f1">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org8c79db8">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org4ca3f7e">1.5. Test</a></li>
|
||||
<li><a href="#org274f10f">1.1. Data structure</a></li>
|
||||
<li><a href="#org7514018">1.2. Access functions</a></li>
|
||||
<li><a href="#org70f846b">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgccdc119">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org81d7418">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcaa2fe1">2. Computation</a>
|
||||
<li><a href="#org8e5ff3b">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgaa687f0">2.1. Determinant matrix</a>
|
||||
<li><a href="#org460c987">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org20ef22e">2.1.1. Get</a></li>
|
||||
<li><a href="#orgb1b797b">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgf5b8ba6">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orga90f7ec">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orge265af2">2.1.5. Test</a></li>
|
||||
<li><a href="#orgfaf7960">2.1.1. Get</a></li>
|
||||
<li><a href="#orga388f83">2.1.2. Provide</a></li>
|
||||
<li><a href="#orge4ddf95">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orge83a280">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org5bd75eb">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0a832b5">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org17f9dc0">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org9848b4c">2.2.1. Get</a></li>
|
||||
<li><a href="#orgd6493f4">2.2.2. Provide</a></li>
|
||||
<li><a href="#org960c8f0">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgf23587d">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#orgf33d185">2.2.1. Get</a></li>
|
||||
<li><a href="#org4456ebc">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgf61d937">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgb2e6562">2.2.4. Compute beta</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -358,8 +358,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0c8aecd" class="outline-2">
|
||||
<h2 id="org0c8aecd"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org573344a" class="outline-2">
|
||||
<h2 id="org573344a"><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:
|
||||
@ -535,8 +535,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge91ef1c" class="outline-3">
|
||||
<h3 id="orge91ef1c"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org274f10f" class="outline-3">
|
||||
<h3 id="org274f10f"><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> {
|
||||
@ -604,8 +604,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc1e4e9d" class="outline-3">
|
||||
<h3 id="orgc1e4e9d"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org7514018" class="outline-3">
|
||||
<h3 id="org7514018"><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
|
||||
@ -619,8 +619,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf5f19f1" class="outline-3">
|
||||
<h3 id="orgf5f19f1"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org70f846b" class="outline-3">
|
||||
<h3 id="org70f846b"><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
|
||||
@ -643,24 +643,24 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c79db8" class="outline-3">
|
||||
<h3 id="org8c79db8"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-orgccdc119" class="outline-3">
|
||||
<h3 id="orgccdc119"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org4ca3f7e" class="outline-3">
|
||||
<h3 id="org4ca3f7e"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org81d7418" class="outline-3">
|
||||
<h3 id="org81d7418"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgcaa2fe1" class="outline-2">
|
||||
<h2 id="orgcaa2fe1"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org8e5ff3b" class="outline-2">
|
||||
<h2 id="org8e5ff3b"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgaa687f0" class="outline-3">
|
||||
<h3 id="orgaa687f0"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org460c987" class="outline-3">
|
||||
<h3 id="org460c987"><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-org20ef22e" class="outline-4">
|
||||
<h4 id="org20ef22e"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgfaf7960" class="outline-4">
|
||||
<h4 id="orgfaf7960"><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>);
|
||||
@ -670,14 +670,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb1b797b" class="outline-4">
|
||||
<h4 id="orgb1b797b"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orga388f83" class="outline-4">
|
||||
<h4 id="orga388f83"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf5b8ba6" class="outline-4">
|
||||
<h4 id="orgf5b8ba6"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orge4ddf95" class="outline-4">
|
||||
<h4 id="orge4ddf95"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org40c0664" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgebd6f3e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -851,10 +851,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga90f7ec" class="outline-4">
|
||||
<h4 id="orga90f7ec"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orge83a280" class="outline-4">
|
||||
<h4 id="orge83a280"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org2fe3a87" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc7a6fb1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1028,18 +1028,18 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge265af2" class="outline-4">
|
||||
<h4 id="orge265af2"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org5bd75eb" class="outline-4">
|
||||
<h4 id="org5bd75eb"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a832b5" class="outline-3">
|
||||
<h3 id="org0a832b5"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org17f9dc0" class="outline-3">
|
||||
<h3 id="org17f9dc0"><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-org9848b4c" class="outline-4">
|
||||
<h4 id="org9848b4c"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgf33d185" class="outline-4">
|
||||
<h4 id="orgf33d185"><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>);
|
||||
@ -1053,14 +1053,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd6493f4" class="outline-4">
|
||||
<h4 id="orgd6493f4"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org4456ebc" class="outline-4">
|
||||
<h4 id="org4456ebc"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org960c8f0" class="outline-4">
|
||||
<h4 id="org960c8f0"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orgf61d937" class="outline-4">
|
||||
<h4 id="orgf61d937"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orge1f7588" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9fb0776" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1222,10 +1222,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf23587d" class="outline-4">
|
||||
<h4 id="orgf23587d"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgb2e6562" class="outline-4">
|
||||
<h4 id="orgb2e6562"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org368a3b5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9280104" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1392,7 +1392,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-14 Wed 10:00</p>
|
||||
<p class="date">Created: 2024-02-14 Wed 10:15</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>
|
||||
<!-- 2024-02-14 Wed 10:00 -->
|
||||
<!-- 2024-02-14 Wed 10:15 -->
|
||||
<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>
|
||||
@ -346,54 +346,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org0584334">1. Squared distance</a>
|
||||
<li><a href="#orgd43026e">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org9c493c8">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org98138d1">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org35c600e">1.1.1. Performance</a></li>
|
||||
<li><a href="#org7b0bb28">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org10f5339">2. Distance</a>
|
||||
<li><a href="#org7903ed2">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgaacca2e">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org99ea683">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgbc03473">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org8354d73">2.1.2. C header</a></li>
|
||||
<li><a href="#org6e83c5d">2.1.3. Source</a></li>
|
||||
<li><a href="#org4fca0e9">2.1.4. Performance</a></li>
|
||||
<li><a href="#org477c5ca">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orga41ce9c">2.1.2. C header</a></li>
|
||||
<li><a href="#org900c6f1">2.1.3. Source</a></li>
|
||||
<li><a href="#org599d8a9">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9c1f575">3. Rescaled Distance</a>
|
||||
<li><a href="#org6dff3c4">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org9120307">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org1cd72e5">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org859b0e0">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgeebd8e7">3.1.2. C header</a></li>
|
||||
<li><a href="#orgde3f59b">3.1.3. Source</a></li>
|
||||
<li><a href="#org361b4e4">3.1.4. Performance</a></li>
|
||||
<li><a href="#org5f6dd4a">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgeabdd90">3.1.2. C header</a></li>
|
||||
<li><a href="#org112b0f1">3.1.3. Source</a></li>
|
||||
<li><a href="#orgc1b1344">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3d3eb8a">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#orgd4f0ab1">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org107552a">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
<li><a href="#org354978a">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0584334" class="outline-2">
|
||||
<h2 id="org0584334"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-orgd43026e" class="outline-2">
|
||||
<h2 id="orgd43026e"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org9c493c8" class="outline-3">
|
||||
<h3 id="org9c493c8"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org98138d1" class="outline-3">
|
||||
<h3 id="org98138d1"><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
|
||||
@ -406,7 +406,7 @@ between all pairs of points in two sets, one point within each set:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orgabb1db2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc024b9b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -679,8 +679,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org35c600e" class="outline-4">
|
||||
<h4 id="org35c600e"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org7b0bb28" class="outline-4">
|
||||
<h4 id="org7b0bb28"><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
|
||||
@ -690,12 +690,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org10f5339" class="outline-2">
|
||||
<h2 id="org10f5339"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org7903ed2" class="outline-2">
|
||||
<h2 id="org7903ed2"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgaacca2e" class="outline-3">
|
||||
<h3 id="orgaacca2e"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org99ea683" class="outline-3">
|
||||
<h3 id="org99ea683"><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
|
||||
@ -713,7 +713,7 @@ 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="org75f9747" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9c13a0f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -814,8 +814,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbc03473" class="outline-4">
|
||||
<h4 id="orgbc03473"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org477c5ca" class="outline-4">
|
||||
<h4 id="org477c5ca"><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>
|
||||
@ -833,8 +833,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8354d73" class="outline-4">
|
||||
<h4 id="org8354d73"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orga41ce9c" class="outline-4">
|
||||
<h4 id="orga41ce9c"><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> (
|
||||
@ -854,8 +854,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6e83c5d" class="outline-4">
|
||||
<h4 id="org6e83c5d"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org900c6f1" class="outline-4">
|
||||
<h4 id="org900c6f1"><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: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_distance</span>(context, transa, transb, m, n, <span style="color: #a020f0;">&</span>
|
||||
@ -1006,8 +1006,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4fca0e9" class="outline-4">
|
||||
<h4 id="org4fca0e9"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org599d8a9" class="outline-4">
|
||||
<h4 id="org599d8a9"><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.
|
||||
@ -1017,12 +1017,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c1f575" class="outline-2">
|
||||
<h2 id="org9c1f575"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org6dff3c4" class="outline-2">
|
||||
<h2 id="org6dff3c4"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org9120307" class="outline-3">
|
||||
<h3 id="org9120307"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org1cd72e5" class="outline-3">
|
||||
<h3 id="org1cd72e5"><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
|
||||
@ -1040,7 +1040,7 @@ 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="org9d2d268" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9c89043" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1148,8 +1148,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org859b0e0" class="outline-4">
|
||||
<h4 id="org859b0e0"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org5f6dd4a" class="outline-4">
|
||||
<h4 id="org5f6dd4a"><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>
|
||||
@ -1167,8 +1167,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeebd8e7" class="outline-4">
|
||||
<h4 id="orgeebd8e7"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgeabdd90" class="outline-4">
|
||||
<h4 id="orgeabdd90"><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> (
|
||||
@ -1189,8 +1189,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgde3f59b" class="outline-4">
|
||||
<h4 id="orgde3f59b"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org112b0f1" class="outline-4">
|
||||
<h4 id="org112b0f1"><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: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span>(context, transa, transb, m, n, <span style="color: #a020f0;">&</span>
|
||||
@ -1344,8 +1344,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org361b4e4" class="outline-4">
|
||||
<h4 id="org361b4e4"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgc1b1344" class="outline-4">
|
||||
<h4 id="orgc1b1344"><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.
|
||||
@ -1354,12 +1354,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org3d3eb8a" class="outline-2">
|
||||
<h2 id="org3d3eb8a"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-orgd4f0ab1" class="outline-2">
|
||||
<h2 id="orgd4f0ab1"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org107552a" class="outline-3">
|
||||
<h3 id="org107552a"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div id="outline-container-org354978a" class="outline-3">
|
||||
<h3 id="org354978a"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled_gl</code> computes the matrix of the gradient and Laplacian of the
|
||||
@ -1414,7 +1414,7 @@ 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="org29c9a14" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6085636" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1735,7 +1735,7 @@ 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: 2024-02-14 Wed 10:00</p>
|
||||
<p class="date">Created: 2024-02-14 Wed 10:15</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>
|
||||
<!-- 2024-02-14 Wed 10:00 -->
|
||||
<!-- 2024-02-14 Wed 10:15 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
@ -346,59 +346,59 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org3cdff8e">1. Context</a>
|
||||
<li><a href="#orgd818941">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org3726c18">1.1. Data structure</a></li>
|
||||
<li><a href="#org5a7e536">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org9bf851f">1.3. Access functions</a>
|
||||
<li><a href="#org34c99bb">1.1. Data structure</a></li>
|
||||
<li><a href="#orga417315">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgd65bab8">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org4b0d573">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orgc1bd138">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orgfcc060d">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#orgd3d8cfe">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org0f12380">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orge27fa43">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge134677">1.4. Test</a></li>
|
||||
<li><a href="#org1405e07">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9289240">2. Computation</a>
|
||||
<li><a href="#org160af35">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org69ef39b">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org01e1e20">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org810a143">2.1.1. Get</a></li>
|
||||
<li><a href="#org2f4f8a6">2.1.2. Compute</a></li>
|
||||
<li><a href="#org0807ab2">2.1.3. Test</a></li>
|
||||
<li><a href="#org45f3287">2.1.1. Get</a></li>
|
||||
<li><a href="#org21ca419">2.1.2. Compute</a></li>
|
||||
<li><a href="#org4e57bd3">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf44944f">2.2. Electron-electron potential</a>
|
||||
<li><a href="#org7ddb20a">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org64adb4f">2.2.1. Get</a></li>
|
||||
<li><a href="#orgf68dddf">2.2.2. Compute</a></li>
|
||||
<li><a href="#org90481e6">2.2.3. Test</a></li>
|
||||
<li><a href="#orgaac87c4">2.2.1. Get</a></li>
|
||||
<li><a href="#org2c0adc0">2.2.2. Compute</a></li>
|
||||
<li><a href="#org2aee8dd">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge3989d2">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#org3d05cc5">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgbae5dac">2.3.1. Get</a></li>
|
||||
<li><a href="#orgc171a6b">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgda6dec1">2.3.3. Test</a></li>
|
||||
<li><a href="#org3fa6164">2.3.1. Get</a></li>
|
||||
<li><a href="#orgecad9d6">2.3.2. Compute</a></li>
|
||||
<li><a href="#org0c38824">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org15e1881">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#org2ebd8dc">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgcdd332e">2.4.1. Get</a></li>
|
||||
<li><a href="#orgfad8ccf">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgb3e41ef">2.4.3. Test</a></li>
|
||||
<li><a href="#orgc382a7f">2.4.1. Get</a></li>
|
||||
<li><a href="#org15577e9">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgf650fce">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4202cf6">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#orgd8b74c3">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3cdff8e" class="outline-2">
|
||||
<h2 id="org3cdff8e"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgd818941" class="outline-2">
|
||||
<h2 id="orgd818941"><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:
|
||||
@ -539,8 +539,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3726c18" class="outline-3">
|
||||
<h3 id="org3726c18"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org34c99bb" class="outline-3">
|
||||
<h3 id="org34c99bb"><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">
|
||||
@ -609,8 +609,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5a7e536" class="outline-3">
|
||||
<h3 id="org5a7e536"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orga417315" class="outline-3">
|
||||
<h3 id="orga417315"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To set the data relative to the electrons in the context, the
|
||||
@ -683,8 +683,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9bf851f" class="outline-3">
|
||||
<h3 id="org9bf851f"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-orgd65bab8" class="outline-3">
|
||||
<h3 id="orgd65bab8"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
||||
@ -696,12 +696,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4b0d573" class="outline-4">
|
||||
<h4 id="org4b0d573"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-orgd3d8cfe" class="outline-4">
|
||||
<h4 id="orgd3d8cfe"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc1bd138" class="outline-4">
|
||||
<h4 id="orgc1bd138"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org0f12380" class="outline-4">
|
||||
<h4 id="org0f12380"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div class="outline-text-4" id="text-1-3-2">
|
||||
<p>
|
||||
A walker is a set of electron coordinates that are arguments of
|
||||
@ -710,8 +710,8 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfcc060d" class="outline-4">
|
||||
<h4 id="orgfcc060d"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-orge27fa43" class="outline-4">
|
||||
<h4 id="orge27fa43"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-3-3">
|
||||
<p>
|
||||
Returns the current electron coordinates. The pointer is assumed
|
||||
@ -776,8 +776,8 @@ current points.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge134677" class="outline-3">
|
||||
<h3 id="orge134677"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org1405e07" class="outline-3">
|
||||
<h3 id="org1405e07"><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> */
|
||||
@ -856,8 +856,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9289240" class="outline-2">
|
||||
<h2 id="org9289240"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org160af35" class="outline-2">
|
||||
<h2 id="org160af35"><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
|
||||
@ -870,12 +870,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org69ef39b" class="outline-3">
|
||||
<h3 id="org69ef39b"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org01e1e20" class="outline-3">
|
||||
<h3 id="org01e1e20"><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-org810a143" class="outline-4">
|
||||
<h4 id="org810a143"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org45f3287" class="outline-4">
|
||||
<h4 id="org45f3287"><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>);
|
||||
@ -884,10 +884,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f4f8a6" class="outline-4">
|
||||
<h4 id="org2f4f8a6"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org21ca419" class="outline-4">
|
||||
<h4 id="org21ca419"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgc7571ea" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org68f9fb2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -992,8 +992,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0807ab2" class="outline-4">
|
||||
<h4 id="org0807ab2"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org4e57bd3" class="outline-4">
|
||||
<h4 id="org4e57bd3"><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>));
|
||||
@ -1027,8 +1027,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf44944f" class="outline-3">
|
||||
<h3 id="orgf44944f"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org7ddb20a" class="outline-3">
|
||||
<h3 id="org7ddb20a"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
<code>ee_potential</code> is given by
|
||||
@ -1046,8 +1046,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org64adb4f" class="outline-4">
|
||||
<h4 id="org64adb4f"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgaac87c4" class="outline-4">
|
||||
<h4 id="orgaac87c4"><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_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_potential</span>);
|
||||
@ -1056,10 +1056,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf68dddf" class="outline-4">
|
||||
<h4 id="orgf68dddf"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org2c0adc0" class="outline-4">
|
||||
<h4 id="org2c0adc0"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org95be102" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org918060a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1175,8 +1175,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org90481e6" class="outline-4">
|
||||
<h4 id="org90481e6"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org2aee8dd" class="outline-4">
|
||||
<h4 id="org2aee8dd"><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: #228b22;">double</span> <span style="color: #a0522d;">ee_potential</span>[walk_num];
|
||||
@ -1188,12 +1188,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge3989d2" class="outline-3">
|
||||
<h3 id="orge3989d2"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org3d05cc5" class="outline-3">
|
||||
<h3 id="org3d05cc5"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
</div>
|
||||
<div id="outline-container-orgbae5dac" class="outline-4">
|
||||
<h4 id="orgbae5dac"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org3fa6164" class="outline-4">
|
||||
<h4 id="org3fa6164"><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_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>);
|
||||
@ -1202,10 +1202,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc171a6b" class="outline-4">
|
||||
<h4 id="orgc171a6b"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgecad9d6" class="outline-4">
|
||||
<h4 id="orgecad9d6"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org10c6911" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4257b19" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1312,8 +1312,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgda6dec1" class="outline-4">
|
||||
<h4 id="orgda6dec1"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org0c38824" class="outline-4">
|
||||
<h4 id="org0c38824"><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">
|
||||
@ -1361,8 +1361,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org15e1881" class="outline-3">
|
||||
<h3 id="org15e1881"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org2ebd8dc" class="outline-3">
|
||||
<h3 id="org2ebd8dc"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
<code>en_potential</code> stores the <code>en</code> potential energy
|
||||
@ -1380,8 +1380,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcdd332e" class="outline-4">
|
||||
<h4 id="orgcdd332e"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgc382a7f" class="outline-4">
|
||||
<h4 id="orgc382a7f"><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_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_potential</span>);
|
||||
@ -1390,10 +1390,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfad8ccf" class="outline-4">
|
||||
<h4 id="orgfad8ccf"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org15577e9" class="outline-4">
|
||||
<h4 id="org15577e9"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="orgea46d4c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd3d4606" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1527,8 +1527,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb3e41ef" class="outline-4">
|
||||
<h4 id="orgb3e41ef"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orgf650fce" class="outline-4">
|
||||
<h4 id="orgf650fce"><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;">en_potential</span>[walk_num];
|
||||
@ -1541,14 +1541,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4202cf6" class="outline-3">
|
||||
<h3 id="org4202cf6"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-orgd8b74c3" class="outline-3">
|
||||
<h3 id="orgd8b74c3"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-14 Wed 10:00</p>
|
||||
<p class="date">Created: 2024-02-14 Wed 10:15</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>
|
||||
<!-- 2024-02-14 Wed 10:00 -->
|
||||
<!-- 2024-02-14 Wed 10:15 -->
|
||||
<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>
|
||||
@ -324,29 +324,29 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org0bf069e">-</a></li>
|
||||
<li><a href="#org1cbe281">1. Decoding errors</a></li>
|
||||
<li><a href="#org86a0397">2. Data structure in context</a></li>
|
||||
<li><a href="#org3cd2007">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orga644ee6">4. Get the error</a></li>
|
||||
<li><a href="#orgd3ab5b6">5. Failing</a></li>
|
||||
<li><a href="#orge3cef79">6. Last error</a>
|
||||
<li><a href="#orgaae3360">-</a></li>
|
||||
<li><a href="#orgbfe30f5">1. Decoding errors</a></li>
|
||||
<li><a href="#orgac1b37a">2. Data structure in context</a></li>
|
||||
<li><a href="#org7337b79">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgc488b07">4. Get the error</a></li>
|
||||
<li><a href="#orgebcca0c">5. Failing</a></li>
|
||||
<li><a href="#org0216bce">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#org462dde5">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org7932688">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb8a7afc">7. Helper functions for debugging</a>
|
||||
<li><a href="#org5438558">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#orgded8740">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#orgd96cfa9">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0bf069e" class="outline-2">
|
||||
<h2 id="org0bf069e">-</h2>
|
||||
<div class="outline-text-2" id="text-org0bf069e">
|
||||
<div id="outline-container-orgaae3360" class="outline-2">
|
||||
<h2 id="orgaae3360">-</h2>
|
||||
<div class="outline-text-2" id="text-orgaae3360">
|
||||
<p>
|
||||
The library should never make the calling programs abort, nor
|
||||
perform any input/output operations. This decision has to be taken
|
||||
@ -357,7 +357,7 @@ by the developer of the code calling the library.
|
||||
All the functions return with an exit code, defined as
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org70a7a8d"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
<pre class="src src-c" id="org30d23bb"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -374,7 +374,7 @@ error code is returned to the program.
|
||||
Here is the complete list of exit codes.
|
||||
</p>
|
||||
|
||||
<table id="org833d609" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2303254" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -582,8 +582,8 @@ string is assumed to be large enough to contain the error message
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1cbe281" class="outline-2">
|
||||
<h2 id="org1cbe281"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-orgbfe30f5" class="outline-2">
|
||||
<h2 id="orgbfe30f5"><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
|
||||
@ -601,8 +601,8 @@ The text strings are extracted from the previous table.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org86a0397" class="outline-2">
|
||||
<h2 id="org86a0397"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orgac1b37a" class="outline-2">
|
||||
<h2 id="orgac1b37a"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The strings are declared internally with a maximum fixed size to avoid
|
||||
@ -625,8 +625,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3cd2007" class="outline-2">
|
||||
<h2 id="org3cd2007"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org7337b79" class="outline-2">
|
||||
<h2 id="org7337b79"><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>.
|
||||
@ -645,8 +645,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orga644ee6" class="outline-2">
|
||||
<h2 id="orga644ee6"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-orgc488b07" class="outline-2">
|
||||
<h2 id="orgc488b07"><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
|
||||
@ -665,8 +665,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgd3ab5b6" class="outline-2">
|
||||
<h2 id="orgd3ab5b6"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-orgebcca0c" class="outline-2">
|
||||
<h2 id="orgebcca0c"><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
|
||||
@ -703,8 +703,8 @@ For example, this function can be used as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge3cef79" class="outline-2">
|
||||
<h2 id="orge3cef79"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-org0216bce" class="outline-2">
|
||||
<h2 id="org0216bce"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
<p>
|
||||
Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
||||
@ -716,13 +716,13 @@ Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org462dde5" class="outline-3">
|
||||
<h3 id="org462dde5"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org7932688" class="outline-3">
|
||||
<h3 id="org7932688"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb8a7afc" class="outline-2">
|
||||
<h2 id="orgb8a7afc"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-org5438558" class="outline-2">
|
||||
<h2 id="org5438558"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<p>
|
||||
The following function prints to <code>stderr</code> an error message is the return code is
|
||||
@ -748,14 +748,14 @@ It should be used as:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgded8740" class="outline-3">
|
||||
<h3 id="orgded8740"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orgd96cfa9" class="outline-3">
|
||||
<h3 id="orgd96cfa9"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-14 Wed 10:00</p>
|
||||
<p class="date">Created: 2024-02-14 Wed 10:15</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>
|
||||
<!-- 2024-02-14 Wed 10:00 -->
|
||||
<!-- 2024-02-14 Wed 10:15 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Code examples</title>
|
||||
@ -346,25 +346,25 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org4c42332">1. Overlap matrix in the MO basis</a>
|
||||
<li><a href="#org0246fd1">1. Overlap matrix in the MO basis</a>
|
||||
<ul>
|
||||
<li><a href="#org0dfb833">1.1. Python</a></li>
|
||||
<li><a href="#orgc6b5cc1">1.2. C</a></li>
|
||||
<li><a href="#org0ab2303">1.3. Fortran</a></li>
|
||||
<li><a href="#orgd2e4820">1.1. Python</a></li>
|
||||
<li><a href="#org65ebaec">1.2. C</a></li>
|
||||
<li><a href="#org71a860b">1.3. Fortran</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcd0d3ce">2. Fortran</a>
|
||||
<li><a href="#org5dfa699">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#orgbcef133">2.1. Checking errors</a></li>
|
||||
<li><a href="#org0d628d6">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org8a3ad4c">2.1. Checking errors</a></li>
|
||||
<li><a href="#org6c6ccf4">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c42332" class="outline-2">
|
||||
<h2 id="org4c42332"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||
<div id="outline-container-org0246fd1" class="outline-2">
|
||||
<h2 id="org0246fd1"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The focal point of this example is the numerical evaluation of the overlap
|
||||
@ -417,8 +417,8 @@ code.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0dfb833" class="outline-3">
|
||||
<h3 id="org0dfb833"><span class="section-number-3">1.1</span> Python</h3>
|
||||
<div id="outline-container-orgd2e4820" class="outline-3">
|
||||
<h3 id="orgd2e4820"><span class="section-number-3">1.1</span> Python</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
In this example, we will compute numerically the overlap
|
||||
@ -593,8 +593,8 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc6b5cc1" class="outline-3">
|
||||
<h3 id="orgc6b5cc1"><span class="section-number-3">1.2</span> C</h3>
|
||||
<div id="outline-container-org65ebaec" class="outline-3">
|
||||
<h3 id="org65ebaec"><span class="section-number-3">1.2</span> C</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
In this example, electron-nucleus cusp fitting is added.
|
||||
@ -922,8 +922,8 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org0ab2303" class="outline-3">
|
||||
<h3 id="org0ab2303"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||
<div id="outline-container-org71a860b" class="outline-3">
|
||||
<h3 id="org71a860b"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
Here is the same piece of code translated in Fortran
|
||||
@ -1099,12 +1099,12 @@ Here is the same piece of code translated in Fortran
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgcd0d3ce" class="outline-2">
|
||||
<h2 id="orgcd0d3ce"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org5dfa699" class="outline-2">
|
||||
<h2 id="org5dfa699"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgbcef133" class="outline-3">
|
||||
<h3 id="orgbcef133"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org8a3ad4c" class="outline-3">
|
||||
<h3 id="org8a3ad4c"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
All QMCkl functions return an error code. A convenient way to handle
|
||||
@ -1113,7 +1113,7 @@ error in text format and exits the program.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90" id="org93af367"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="orga26c5d3"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span>(qmckl_exit_code), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rc</span>
|
||||
@ -1131,8 +1131,8 @@ error in text format and exits the program.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0d628d6" class="outline-3">
|
||||
<h3 id="org0d628d6"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org6c6ccf4" class="outline-3">
|
||||
<h3 id="org6c6ccf4"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following program, in Fortran, computes the values of an atomic
|
||||
@ -1351,7 +1351,7 @@ We finally print the value and Laplacian of the AO:
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-14 Wed 10:00</p>
|
||||
<p class="date">Created: 2024-02-14 Wed 10:15</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -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>
|
||||
<!-- 2024-02-14 Wed 10:00 -->
|
||||
<!-- 2024-02-14 Wed 10:15 -->
|
||||
<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>
|
||||
@ -346,44 +346,44 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org9bef475">1. Context</a>
|
||||
<li><a href="#org57aec35">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org11366ae">1.1. Data structure</a></li>
|
||||
<li><a href="#orgfd80e9b">1.2. Access functions</a></li>
|
||||
<li><a href="#org287bdc3">1.1. Data structure</a></li>
|
||||
<li><a href="#org6e241a0">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge4ca86d">2. Computation</a>
|
||||
<li><a href="#orgec7e821">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org83c275f">2.1. Kinetic energy</a>
|
||||
<li><a href="#org99566c0">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org72ba2fc">2.1.1. Get</a></li>
|
||||
<li><a href="#orge3abe99">2.1.2. Provide</a></li>
|
||||
<li><a href="#org0a30068">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgbddd2b8">2.1.4. Test</a></li>
|
||||
<li><a href="#org5f23062">2.1.1. Get</a></li>
|
||||
<li><a href="#org05c9437">2.1.2. Provide</a></li>
|
||||
<li><a href="#org92c0091">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org136249b">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6fab561">2.2. Potential energy</a>
|
||||
<li><a href="#org693f406">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org10418d3">2.2.1. Get</a></li>
|
||||
<li><a href="#org6eb110c">2.2.2. Provide</a></li>
|
||||
<li><a href="#org1b5029e">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orga915c8c">2.2.4. Test</a></li>
|
||||
<li><a href="#org0f7f7e3">2.2.1. Get</a></li>
|
||||
<li><a href="#org70656db">2.2.2. Provide</a></li>
|
||||
<li><a href="#org9791adc">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org83cc070">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org861c41a">2.3. Local energy</a>
|
||||
<li><a href="#orgc92741e">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org6b392fa">2.3.1. Get</a></li>
|
||||
<li><a href="#org912f954">2.3.2. Provide</a></li>
|
||||
<li><a href="#org9b59852">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org07315be">2.3.4. Test</a></li>
|
||||
<li><a href="#orgb9a1b5c">2.3.1. Get</a></li>
|
||||
<li><a href="#org1997dde">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgbf288b9">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgc9cb2bd">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgde103e6">2.4. Drift vector</a>
|
||||
<li><a href="#org95d3998">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org1a965dc">2.4.1. Get</a></li>
|
||||
<li><a href="#orgbe2382b">2.4.2. Provide</a></li>
|
||||
<li><a href="#org52dc080">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org28c628c">2.4.4. Test</a></li>
|
||||
<li><a href="#org37541cd">2.4.1. Get</a></li>
|
||||
<li><a href="#orgc1ca6f3">2.4.2. Provide</a></li>
|
||||
<li><a href="#org35d92a4">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orga2176d8">2.4.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -392,8 +392,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9bef475" class="outline-2">
|
||||
<h2 id="org9bef475"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org57aec35" class="outline-2">
|
||||
<h2 id="org57aec35"><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:
|
||||
@ -466,8 +466,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org11366ae" class="outline-3">
|
||||
<h3 id="org11366ae"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org287bdc3" class="outline-3">
|
||||
<h3 id="org287bdc3"><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> {
|
||||
@ -501,8 +501,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfd80e9b" class="outline-3">
|
||||
<h3 id="orgfd80e9b"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org6e241a0" class="outline-3">
|
||||
<h3 id="org6e241a0"><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 local energy have been provided, the following
|
||||
@ -517,12 +517,12 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge4ca86d" class="outline-2">
|
||||
<h2 id="orge4ca86d"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgec7e821" class="outline-2">
|
||||
<h2 id="orgec7e821"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org83c275f" class="outline-3">
|
||||
<h3 id="org83c275f"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org99566c0" class="outline-3">
|
||||
<h3 id="org99566c0"><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:
|
||||
@ -546,8 +546,8 @@ case is given as follows:
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org72ba2fc" class="outline-4">
|
||||
<h4 id="org72ba2fc"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org5f23062" class="outline-4">
|
||||
<h4 id="org5f23062"><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>);
|
||||
@ -556,14 +556,14 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge3abe99" class="outline-4">
|
||||
<h4 id="orge3abe99"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org05c9437" class="outline-4">
|
||||
<h4 id="org05c9437"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a30068" class="outline-4">
|
||||
<h4 id="org0a30068"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org92c0091" class="outline-4">
|
||||
<h4 id="org92c0091"><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="orgad6b0d1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf0e4556" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -792,12 +792,12 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbddd2b8" class="outline-4">
|
||||
<h4 id="orgbddd2b8"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org136249b" class="outline-4">
|
||||
<h4 id="org136249b"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org6fab561" class="outline-3">
|
||||
<h3 id="org6fab561"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org693f406" class="outline-3">
|
||||
<h3 id="org693f406"><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
|
||||
@ -833,8 +833,8 @@ contributions.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org10418d3" class="outline-4">
|
||||
<h4 id="org10418d3"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org0f7f7e3" class="outline-4">
|
||||
<h4 id="org0f7f7e3"><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>);
|
||||
@ -843,14 +843,14 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6eb110c" class="outline-4">
|
||||
<h4 id="org6eb110c"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org70656db" class="outline-4">
|
||||
<h4 id="org70656db"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b5029e" class="outline-4">
|
||||
<h4 id="org1b5029e"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org9791adc" class="outline-4">
|
||||
<h4 id="org9791adc"><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="orgff8aa1f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd403b0f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga915c8c" class="outline-4">
|
||||
<h4 id="orga915c8c"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org83cc070" class="outline-4">
|
||||
<h4 id="org83cc070"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org861c41a" class="outline-3">
|
||||
<h3 id="org861c41a"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-orgc92741e" class="outline-3">
|
||||
<h3 id="orgc92741e"><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.
|
||||
@ -996,8 +996,8 @@ E_L = KE + PE
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org6b392fa" class="outline-4">
|
||||
<h4 id="org6b392fa"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgb9a1b5c" class="outline-4">
|
||||
<h4 id="orgb9a1b5c"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_local_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">local_energy</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
@ -1006,14 +1006,14 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org912f954" class="outline-4">
|
||||
<h4 id="org912f954"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org1997dde" class="outline-4">
|
||||
<h4 id="org1997dde"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9b59852" class="outline-4">
|
||||
<h4 id="org9b59852"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-orgbf288b9" class="outline-4">
|
||||
<h4 id="orgbf288b9"><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="orgce16059" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org98600e8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1109,12 +1109,12 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org07315be" class="outline-4">
|
||||
<h4 id="org07315be"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-orgc9cb2bd" class="outline-4">
|
||||
<h4 id="orgc9cb2bd"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgde103e6" class="outline-3">
|
||||
<h3 id="orgde103e6"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org95d3998" class="outline-3">
|
||||
<h3 id="org95d3998"><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
|
||||
@ -1128,8 +1128,8 @@ with the determinant of the wavefunction.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1a965dc" class="outline-4">
|
||||
<h4 id="org1a965dc"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org37541cd" class="outline-4">
|
||||
<h4 id="org37541cd"><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>);
|
||||
@ -1138,14 +1138,14 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbe2382b" class="outline-4">
|
||||
<h4 id="orgbe2382b"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orgc1ca6f3" class="outline-4">
|
||||
<h4 id="orgc1ca6f3"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org52dc080" class="outline-4">
|
||||
<h4 id="org52dc080"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org35d92a4" class="outline-4">
|
||||
<h4 id="org35d92a4"><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="orgee1aed3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3049762" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1366,15 +1366,15 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org28c628c" class="outline-4">
|
||||
<h4 id="org28c628c"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-orga2176d8" class="outline-4">
|
||||
<h4 id="orga2176d8"><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: 2024-02-14 Wed 10:00</p>
|
||||
<p class="date">Created: 2024-02-14 Wed 10:15</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>
|
||||
<!-- 2024-02-14 Wed 10:00 -->
|
||||
<!-- 2024-02-14 Wed 10:15 -->
|
||||
<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>
|
||||
@ -324,16 +324,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgf2dd7f2">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org967587a">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org5ab226b">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org8ae68ee">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#orgd0e72b8">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org9f9dc33">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgf907e1a">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgcac1213">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf2dd7f2" class="outline-2">
|
||||
<h2 id="orgf2dd7f2"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-orgd0e72b8" class="outline-2">
|
||||
<h2 id="orgd0e72b8"><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
|
||||
@ -375,8 +375,8 @@ array, and the number of allocated blocks.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org967587a" class="outline-2">
|
||||
<h2 id="org967587a"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org9f9dc33" class="outline-2">
|
||||
<h2 id="org9f9dc33"><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
|
||||
@ -385,8 +385,8 @@ passing an instance of a <code>qmckl_memory_info_struct</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ab226b" class="outline-2">
|
||||
<h2 id="org5ab226b"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-orgf907e1a" class="outline-2">
|
||||
<h2 id="orgf907e1a"><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
|
||||
@ -645,8 +645,8 @@ successful deallocation of the memory block.</li>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org8ae68ee" class="outline-2">
|
||||
<h2 id="org8ae68ee"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-orgcac1213" class="outline-2">
|
||||
<h2 id="orgcac1213"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
All the blocks allocated with <code>qmckl_malloc</code> keep track of how many
|
||||
@ -741,7 +741,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-14 Wed 10:00</p>
|
||||
<p class="date">Created: 2024-02-14 Wed 10:15</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
192
qmckl_mo.html
192
qmckl_mo.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-02-14 Wed 10:00 -->
|
||||
<!-- 2024-02-14 Wed 10:15 -->
|
||||
<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>
|
||||
@ -346,72 +346,72 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org4c7c166">1. Context</a>
|
||||
<li><a href="#orgf602ddb">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org2c68f4a">1.1. Data structure</a></li>
|
||||
<li><a href="#org1e174c6">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgb654180">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org508ba2a">1.4. Access functions</a>
|
||||
<li><a href="#org767acbf">1.1. Data structure</a></li>
|
||||
<li><a href="#org32ada82">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgf4daef6">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org7597123">1.4. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgb27e87c">1.4.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org077cac4">1.4.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org01548e2">1.5. Update</a>
|
||||
<li><a href="#orgdc3e365">1.5. Update</a>
|
||||
<ul>
|
||||
<li><a href="#org62e903f">1.5.1. Fortran interface</a></li>
|
||||
<li><a href="#orgea5ce29">1.5.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org09458d4">2. Computation</a>
|
||||
<li><a href="#orgbadbe90">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org0579ab5">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org5a70878">2.2. Computation of MOs: values only</a>
|
||||
<li><a href="#org9281d4c">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#orgb1038f7">2.2. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org23ff835">2.2.1. Get</a></li>
|
||||
<li><a href="#orga2ed058">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgb6f39b1">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgaf64a48">2.2.4. HPC version</a>
|
||||
<li><a href="#orgb791946">2.2.1. Get</a></li>
|
||||
<li><a href="#org546e200">2.2.2. Provide</a></li>
|
||||
<li><a href="#org454ef48">2.2.3. Compute</a></li>
|
||||
<li><a href="#org046a640">2.2.4. HPC version</a>
|
||||
<ul>
|
||||
<li><a href="#org58218b6">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#org0116fe7">2.2.4.2. Double-precision</a></li>
|
||||
<li><a href="#orgddf7d7f">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#org325954f">2.2.4.2. Double-precision</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6ab05c9">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org690f6a1">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org5c46d01">2.3.1. Get</a></li>
|
||||
<li><a href="#org6f31a82">2.3.2. Provide</a></li>
|
||||
<li><a href="#orge39d77b">2.3.3. Compute</a></li>
|
||||
<li><a href="#orgf8995aa">2.3.1. Get</a></li>
|
||||
<li><a href="#org6c4078e">2.3.2. Provide</a></li>
|
||||
<li><a href="#org1f03fb3">2.3.3. Compute</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge34803d">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<li><a href="#orgcba226e">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgdfe45c2">2.4.1. Compute</a></li>
|
||||
<li><a href="#org56fd371">2.4.2. HPC version</a></li>
|
||||
<li><a href="#orgc07ffdf">2.4.1. Compute</a></li>
|
||||
<li><a href="#org7ba0506">2.4.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcae1863">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org39d9492">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org2c72fc1">2.5.1. Compute</a></li>
|
||||
<li><a href="#org3c9576e">2.5.2. HPC version</a></li>
|
||||
<li><a href="#orge11f91d">2.5.1. Compute</a></li>
|
||||
<li><a href="#org3e63c93">2.5.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0e50655">2.6. Rescaling of MO coefficients</a>
|
||||
<li><a href="#orgc52a088">2.6. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#orgfd189a5">2.6.1. Fortran interface</a></li>
|
||||
<li><a href="#org8c01bc8">2.6.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8a6e2b8">2.7. Test</a></li>
|
||||
<li><a href="#orgf018b90">2.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c7c166" class="outline-2">
|
||||
<h2 id="org4c7c166"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgf602ddb" class="outline-2">
|
||||
<h2 id="orgf602ddb"><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:
|
||||
@ -490,8 +490,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c68f4a" class="outline-3">
|
||||
<h3 id="org2c68f4a"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org767acbf" class="outline-3">
|
||||
<h3 id="org767acbf"><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> {
|
||||
@ -548,8 +548,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e174c6" class="outline-3">
|
||||
<h3 id="org1e174c6"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org32ada82" class="outline-3">
|
||||
<h3 id="org32ada82"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -570,8 +570,8 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb654180" class="outline-3">
|
||||
<h3 id="orgb654180"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div id="outline-container-orgf4daef6" class="outline-3">
|
||||
<h3 id="orgf4daef6"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To activate the cusp adjustment, the user must enter the radius of
|
||||
@ -586,8 +586,8 @@ of the non-\(s\) AOs at the center.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org508ba2a" class="outline-3">
|
||||
<h3 id="org508ba2a"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div id="outline-container-org7597123" class="outline-3">
|
||||
<h3 id="org7597123"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
When all the data for the AOs have been provided, the following
|
||||
@ -600,13 +600,13 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb27e87c" class="outline-4">
|
||||
<h4 id="orgb27e87c"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org077cac4" class="outline-4">
|
||||
<h4 id="org077cac4"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org01548e2" class="outline-3">
|
||||
<h3 id="org01548e2"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div id="outline-container-orgdc3e365" class="outline-3">
|
||||
<h3 id="orgdc3e365"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
It may be desirable to remove certain molecular orbitals (MOs) that
|
||||
@ -633,25 +633,25 @@ calculation. If the integer is non-zero, the MO will be kept.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org62e903f" class="outline-4">
|
||||
<h4 id="org62e903f"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgea5ce29" class="outline-4">
|
||||
<h4 id="orgea5ce29"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org09458d4" class="outline-2">
|
||||
<h2 id="org09458d4"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgbadbe90" class="outline-2">
|
||||
<h2 id="orgbadbe90"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org0579ab5" class="outline-3">
|
||||
<h3 id="org0579ab5"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
<div id="outline-container-org9281d4c" class="outline-3">
|
||||
<h3 id="org9281d4c"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-org5a70878" class="outline-3">
|
||||
<h3 id="org5a70878"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-orgb1038f7" class="outline-3">
|
||||
<h3 id="orgb1038f7"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-org23ff835" class="outline-4">
|
||||
<h4 id="org23ff835"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgb791946" class="outline-4">
|
||||
<h4 id="orgb791946"><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>
|
||||
@ -675,8 +675,8 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga2ed058" class="outline-4">
|
||||
<h4 id="orga2ed058"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org546e200" class="outline-4">
|
||||
<h4 id="org546e200"><span class="section-number-4">2.2.2</span> Provide</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> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_value</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -761,10 +761,10 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb6f39b1" class="outline-4">
|
||||
<h4 id="orgb6f39b1"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org454ef48" class="outline-4">
|
||||
<h4 id="org454ef48"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgdd2d867" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd4431cc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -919,8 +919,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaf64a48" class="outline-4">
|
||||
<h4 id="orgaf64a48"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org046a640" class="outline-4">
|
||||
<h4 id="org046a640"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -947,8 +947,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org58218b6" class="outline-5">
|
||||
<h5 id="org58218b6"><span class="section-number-5">2.2.4.1</span> Single-precision</h5>
|
||||
<div id="outline-container-orgddf7d7f" class="outline-5">
|
||||
<h5 id="orgddf7d7f"><span class="section-number-5">2.2.4.1</span> Single-precision</h5>
|
||||
<div class="outline-text-5" id="text-2-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1069,8 +1069,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0116fe7" class="outline-5">
|
||||
<h5 id="org0116fe7"><span class="section-number-5">2.2.4.2</span> Double-precision</h5>
|
||||
<div id="outline-container-org325954f" class="outline-5">
|
||||
<h5 id="org325954f"><span class="section-number-5">2.2.4.2</span> Double-precision</h5>
|
||||
<div class="outline-text-5" id="text-2-2-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1187,12 +1187,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6ab05c9" class="outline-3">
|
||||
<h3 id="org6ab05c9"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org690f6a1" class="outline-3">
|
||||
<h3 id="org690f6a1"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
</div>
|
||||
<div id="outline-container-org5c46d01" class="outline-4">
|
||||
<h4 id="org5c46d01"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgf8995aa" class="outline-4">
|
||||
<h4 id="orgf8995aa"><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>
|
||||
@ -1216,8 +1216,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6f31a82" class="outline-4">
|
||||
<h4 id="org6f31a82"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org6c4078e" class="outline-4">
|
||||
<h4 id="org6c4078e"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -1301,10 +1301,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge39d77b" class="outline-4">
|
||||
<h4 id="orge39d77b"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div id="outline-container-org1f03fb3" class="outline-4">
|
||||
<h4 id="org1f03fb3"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="org863dcd7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org269096f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1478,14 +1478,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge34803d" class="outline-3">
|
||||
<h3 id="orge34803d"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div id="outline-container-orgcba226e" class="outline-3">
|
||||
<h3 id="orgcba226e"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
</div>
|
||||
<div id="outline-container-orgdfe45c2" class="outline-4">
|
||||
<h4 id="orgdfe45c2"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div id="outline-container-orgc07ffdf" class="outline-4">
|
||||
<h4 id="orgc07ffdf"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<table id="orgfa7cdc3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org310cd05" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1724,8 +1724,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org56fd371" class="outline-4">
|
||||
<h4 id="org56fd371"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div id="outline-container-org7ba0506" class="outline-4">
|
||||
<h4 id="org7ba0506"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1863,14 +1863,14 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcae1863" class="outline-3">
|
||||
<h3 id="orgcae1863"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org39d9492" class="outline-3">
|
||||
<h3 id="org39d9492"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
</div>
|
||||
<div id="outline-container-org2c72fc1" class="outline-4">
|
||||
<h4 id="org2c72fc1"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div id="outline-container-orge11f91d" class="outline-4">
|
||||
<h4 id="orge11f91d"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<table id="org3617a17" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3bf2cf6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2166,8 +2166,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3c9576e" class="outline-4">
|
||||
<h4 id="org3c9576e"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div id="outline-container-org3e63c93" class="outline-4">
|
||||
<h4 id="org3e63c93"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -2366,8 +2366,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e50655" class="outline-3">
|
||||
<h3 id="org0e50655"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-orgc52a088" class="outline-3">
|
||||
<h3 id="orgc52a088"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
When evaluating Slater determinants, the value of the determinants
|
||||
@ -2384,19 +2384,19 @@ correct range.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfd189a5" class="outline-4">
|
||||
<h4 id="orgfd189a5"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org8c01bc8" class="outline-4">
|
||||
<h4 id="org8c01bc8"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8a6e2b8" class="outline-3">
|
||||
<h3 id="org8a6e2b8"><span class="section-number-3">2.7</span> Test</h3>
|
||||
<div id="outline-container-orgf018b90" class="outline-3">
|
||||
<h3 id="orgf018b90"><span class="section-number-3">2.7</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-14 Wed 10:00</p>
|
||||
<p class="date">Created: 2024-02-14 Wed 10:15</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>
|
||||
<!-- 2024-02-14 Wed 10:00 -->
|
||||
<!-- 2024-02-14 Wed 10:15 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Nucleus</title>
|
||||
@ -346,28 +346,28 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orge6f5ae7">1. Context</a>
|
||||
<li><a href="#orge4f7e69">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgd2eead4">1.1. Data structure</a></li>
|
||||
<li><a href="#org981f075">1.2. Access functions</a></li>
|
||||
<li><a href="#org75262f2">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org851be61">1.4. Test</a></li>
|
||||
<li><a href="#orga254be1">1.1. Data structure</a></li>
|
||||
<li><a href="#org4c4f31b">1.2. Access functions</a></li>
|
||||
<li><a href="#orgd2cbfc6">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgbea9464">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org172be0d">2. Computation</a>
|
||||
<li><a href="#org40f7932">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org4061789">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org6682a0a">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgb79031b">2.1.1. Get</a></li>
|
||||
<li><a href="#org40b8788">2.1.2. Compute</a></li>
|
||||
<li><a href="#org3b9355c">2.1.3. Test</a></li>
|
||||
<li><a href="#orgb79311f">2.1.1. Get</a></li>
|
||||
<li><a href="#org4af5b45">2.1.2. Compute</a></li>
|
||||
<li><a href="#org01c03ec">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org75c6998">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#org27d5dfa">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org805c9a3">2.2.1. Get</a></li>
|
||||
<li><a href="#org6bc55b4">2.2.2. Compute</a></li>
|
||||
<li><a href="#org488f2c6">2.2.3. Test</a></li>
|
||||
<li><a href="#org366bd82">2.2.1. Get</a></li>
|
||||
<li><a href="#org49efcb2">2.2.2. Compute</a></li>
|
||||
<li><a href="#org5eca2e1">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -376,8 +376,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge6f5ae7" class="outline-2">
|
||||
<h2 id="orge6f5ae7"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orge4f7e69" class="outline-2">
|
||||
<h2 id="orge4f7e69"><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:
|
||||
@ -474,8 +474,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd2eead4" class="outline-3">
|
||||
<h3 id="orgd2eead4"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orga254be1" class="outline-3">
|
||||
<h3 id="orga254be1"><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> {
|
||||
@ -529,8 +529,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org981f075" class="outline-3">
|
||||
<h3 id="org981f075"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org4c4f31b" class="outline-3">
|
||||
<h3 id="org4c4f31b"><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
|
||||
@ -544,8 +544,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org75262f2" class="outline-3">
|
||||
<h3 id="org75262f2"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgd2cbfc6" class="outline-3">
|
||||
<h3 id="orgd2cbfc6"><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
|
||||
@ -591,8 +591,8 @@ are be given in atomic units.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org851be61" class="outline-3">
|
||||
<h3 id="org851be61"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgbea9464" class="outline-3">
|
||||
<h3 id="orgbea9464"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucl_charge</span> = chbrclf_charge;
|
||||
@ -661,8 +661,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, chbrclf_nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org172be0d" class="outline-2">
|
||||
<h2 id="org172be0d"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org40f7932" class="outline-2">
|
||||
<h2 id="org40f7932"><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
|
||||
@ -675,12 +675,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4061789" class="outline-3">
|
||||
<h3 id="org4061789"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org6682a0a" class="outline-3">
|
||||
<h3 id="org6682a0a"><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-orgb79031b" class="outline-4">
|
||||
<h4 id="orgb79031b"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgb79311f" class="outline-4">
|
||||
<h4 id="orgb79311f"><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>
|
||||
@ -692,10 +692,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org40b8788" class="outline-4">
|
||||
<h4 id="org40b8788"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org4af5b45" class="outline-4">
|
||||
<h4 id="org4af5b45"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org6e964b0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3f08e07" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -773,8 +773,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3b9355c" class="outline-4">
|
||||
<h4 id="org3b9355c"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org01c03ec" class="outline-4">
|
||||
<h4 id="org01c03ec"><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> */
|
||||
@ -793,8 +793,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org75c6998" class="outline-3">
|
||||
<h3 id="org75c6998"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org27d5dfa" class="outline-3">
|
||||
<h3 id="org27d5dfa"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
\[
|
||||
@ -803,8 +803,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org805c9a3" class="outline-4">
|
||||
<h4 id="org805c9a3"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org366bd82" class="outline-4">
|
||||
<h4 id="org366bd82"><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_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>);
|
||||
@ -813,10 +813,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6bc55b4" class="outline-4">
|
||||
<h4 id="org6bc55b4"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org49efcb2" class="outline-4">
|
||||
<h4 id="org49efcb2"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org0e5d82c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org64fe585" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -906,8 +906,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org488f2c6" class="outline-4">
|
||||
<h4 id="org488f2c6"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org5eca2e1" class="outline-4">
|
||||
<h4 id="org5eca2e1"><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> */
|
||||
@ -927,7 +927,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-14 Wed 10:00</p>
|
||||
<p class="date">Created: 2024-02-14 Wed 10:15</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>
|
||||
<!-- 2024-02-14 Wed 10:00 -->
|
||||
<!-- 2024-02-14 Wed 10:15 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>‎</title>
|
||||
@ -345,18 +345,18 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org1c736e0">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgdb0e91b">2. Precision</a></li>
|
||||
<li><a href="#org69f2c75">3. Range</a></li>
|
||||
<li><a href="#orgb61c2c4">4. Helper functions</a>
|
||||
<li><a href="#orge0a1002">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org0904fa6">2. Precision</a></li>
|
||||
<li><a href="#orge44fc9b">3. Range</a></li>
|
||||
<li><a href="#orgfcb1e6e">4. Helper functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgfa4410d">4.1. Epsilon</a></li>
|
||||
<li><a href="#org86fc6cd">4.2. Testing the number of unchanged bits</a></li>
|
||||
<li><a href="#org742e316">4.1. Epsilon</a></li>
|
||||
<li><a href="#orgd661707">4.2. Testing the number of unchanged bits</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8be99e9">5. Approximate functions</a>
|
||||
<li><a href="#org8c5c17e">5. Approximate functions</a>
|
||||
<ul>
|
||||
<li><a href="#orga7def55">5.1. Exponential</a></li>
|
||||
<li><a href="#org449c72c">5.1. Exponential</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -366,8 +366,8 @@ for the JavaScript code in this tag.
|
||||
3+TITLE: Numerical precision
|
||||
</p>
|
||||
|
||||
<div id="outline-container-org1c736e0" class="outline-2">
|
||||
<h2 id="org1c736e0"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orge0a1002" class="outline-2">
|
||||
<h2 id="orge0a1002"><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
|
||||
@ -378,7 +378,7 @@ Arithmetic (IEEE 754),
|
||||
sign bit) and <i>range</i> refers to the number of exponent bits.
|
||||
</p>
|
||||
|
||||
<table id="org7898abc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9a4a5da" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -422,8 +422,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdb0e91b" class="outline-2">
|
||||
<h2 id="orgdb0e91b"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org0904fa6" class="outline-2">
|
||||
<h2 id="org0904fa6"><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
|
||||
@ -510,8 +510,8 @@ numerical precision in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org69f2c75" class="outline-2">
|
||||
<h2 id="org69f2c75"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orge44fc9b" class="outline-2">
|
||||
<h2 id="orge44fc9b"><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
|
||||
@ -586,12 +586,12 @@ range in a given context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb61c2c4" class="outline-2">
|
||||
<h2 id="orgb61c2c4"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-orgfcb1e6e" class="outline-2">
|
||||
<h2 id="orgfcb1e6e"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgfa4410d" class="outline-3">
|
||||
<h3 id="orgfa4410d"><span class="section-number-3">4.1</span> Epsilon</h3>
|
||||
<div id="outline-container-org742e316" class="outline-3">
|
||||
<h3 id="org742e316"><span class="section-number-3">4.1</span> Epsilon</h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -610,8 +610,8 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org86fc6cd" class="outline-3">
|
||||
<h3 id="org86fc6cd"><span class="section-number-3">4.2</span> Testing the number of unchanged bits</h3>
|
||||
<div id="outline-container-orgd661707" class="outline-3">
|
||||
<h3 id="orgd661707"><span class="section-number-3">4.2</span> Testing the number of unchanged bits</h3>
|
||||
<div class="outline-text-3" id="text-4-2">
|
||||
<p>
|
||||
To test that a given approximation keeps a given number of bits
|
||||
@ -681,12 +681,12 @@ numbers differ.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8be99e9" class="outline-2">
|
||||
<h2 id="org8be99e9"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div id="outline-container-org8c5c17e" class="outline-2">
|
||||
<h2 id="org8c5c17e"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-orga7def55" class="outline-3">
|
||||
<h3 id="orga7def55"><span class="section-number-3">5.1</span> Exponential</h3>
|
||||
<div id="outline-container-org449c72c" class="outline-3">
|
||||
<h3 id="org449c72c"><span class="section-number-3">5.1</span> Exponential</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
Fast exponential function, adapted from Johan Rade's implementation
|
||||
@ -741,7 +741,7 @@ N. Schraudolph, "A Fast, Compact Approximation of the Exponential Function",
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-14 Wed 10:00</p>
|
||||
<p class="date">Created: 2024-02-14 Wed 10:15</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>
|
||||
<!-- 2024-02-14 Wed 10:00 -->
|
||||
<!-- 2024-02-14 Wed 10:15 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Point</title>
|
||||
@ -346,25 +346,25 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org8c5ab6f">1. Context</a>
|
||||
<li><a href="#org615a49f">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org30e83b3">1.1. Data structure</a></li>
|
||||
<li><a href="#org19e6b1c">1.2. Access functions</a>
|
||||
<li><a href="#orga640e50">1.1. Data structure</a></li>
|
||||
<li><a href="#org024ce93">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org7bc3b94">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgf6875de">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org79f80ec">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org04ddc02">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge77609b">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org52ab816">1.4. Test</a></li>
|
||||
<li><a href="#org42fd5a7">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org9ff1097">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c5ab6f" class="outline-2">
|
||||
<h2 id="org8c5ab6f"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org615a49f" class="outline-2">
|
||||
<h2 id="org615a49f"><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:
|
||||
@ -414,8 +414,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org30e83b3" class="outline-3">
|
||||
<h3 id="org30e83b3"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orga640e50" class="outline-3">
|
||||
<h3 id="orga640e50"><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> {
|
||||
@ -451,8 +451,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org19e6b1c" class="outline-3">
|
||||
<h3 id="org19e6b1c"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org024ce93" class="outline-3">
|
||||
<h3 id="org024ce93"><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
|
||||
@ -463,8 +463,8 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7bc3b94" class="outline-4">
|
||||
<h4 id="org7bc3b94"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org79f80ec" class="outline-4">
|
||||
<h4 id="org79f80ec"><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.
|
||||
@ -486,8 +486,8 @@ Returns the number of points stored in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf6875de" class="outline-4">
|
||||
<h4 id="orgf6875de"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org04ddc02" class="outline-4">
|
||||
<h4 id="org04ddc02"><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).
|
||||
@ -515,8 +515,8 @@ The pointer is assumed to point on a memory block of size
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orge77609b" class="outline-3">
|
||||
<h3 id="orge77609b"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org42fd5a7" class="outline-3">
|
||||
<h3 id="org42fd5a7"><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
|
||||
@ -655,8 +655,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org52ab816" class="outline-3">
|
||||
<h3 id="org52ab816"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org9ff1097" class="outline-3">
|
||||
<h3 id="org9ff1097"><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> */
|
||||
@ -715,7 +715,7 @@ 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: 2024-02-14 Wed 10:00</p>
|
||||
<p class="date">Created: 2024-02-14 Wed 10:15</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>
|
||||
<!-- 2024-02-14 Wed 10:00 -->
|
||||
<!-- 2024-02-14 Wed 10:15 -->
|
||||
<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>
|
||||
@ -346,118 +346,118 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org1453a38">1. Headers</a></li>
|
||||
<li><a href="#orgf5854ff">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#orgd4f7470">1. Headers</a></li>
|
||||
<li><a href="#org454b342">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#orgd933e46">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<li><a href="#org8e0208c">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgd7a8aad">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org7dc027c">2.1.2. API</a></li>
|
||||
<li><a href="#org2b20c88">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org497c959">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org8f97bd6">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org78e5489">2.1.2. API</a></li>
|
||||
<li><a href="#org2011f76">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org322d8ec">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orge7f99e9">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#orge4f8d50">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9ba1c9a">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgb12db04">2.1.6. C sources</a></li>
|
||||
<li><a href="#orgc65c506">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org0475110">2.1.8. Performance</a></li>
|
||||
<li><a href="#org11e8ec4">2.1.9. Tests</a></li>
|
||||
<li><a href="#orgf90e6a4">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org91291c3">2.1.6. C sources</a></li>
|
||||
<li><a href="#orgd99836f">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgb0fbd63">2.1.8. Performance</a></li>
|
||||
<li><a href="#org48f0e0e">2.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org767d612">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<li><a href="#orgb0bed09">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<ul>
|
||||
<li><a href="#org90f462d">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<li><a href="#orgbc56482">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<ul>
|
||||
<li><a href="#org4e8ec3d">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org5a52021">3.1.2. API</a></li>
|
||||
<li><a href="#org17fbeac">3.1.3. Requirements</a></li>
|
||||
<li><a href="#orgc5f0d6d">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org622cafb">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org09eb1cc">3.1.2. API</a></li>
|
||||
<li><a href="#org5a58629">3.1.3. Requirements</a></li>
|
||||
<li><a href="#orgb8a8158">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org30a3c0f">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#orged9f4b8">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0d1f3be">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgcc07a73">3.1.6. C sources</a></li>
|
||||
<li><a href="#org84c8361">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgacb8da3">3.1.8. Performance</a></li>
|
||||
<li><a href="#org68b11d0">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org4bd20e0">3.1.6. C sources</a></li>
|
||||
<li><a href="#orgb5c454c">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org32cedab">3.1.8. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb18591e">4. Woodbury 2x2</a>
|
||||
<li><a href="#org5d90c60">4. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org374da32">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<li><a href="#orgb364bed">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org3cc3b82">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org624ac4c">4.1.2. API</a></li>
|
||||
<li><a href="#orgb9c062c">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org99c184f">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org8f32d55">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org6f2aec4">4.1.2. API</a></li>
|
||||
<li><a href="#orgea4e5f2">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org5d479ae">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org05db0aa">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org5d28564">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org22e76b6">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgf6bca29">4.1.6. C sources</a></li>
|
||||
<li><a href="#org850750a">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgb84611c">4.1.8. Performance</a></li>
|
||||
<li><a href="#org96891e8">4.1.9. Tests</a></li>
|
||||
<li><a href="#orgc83f8df">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orga5398b6">4.1.6. C sources</a></li>
|
||||
<li><a href="#org94913c0">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org79aacdb">4.1.8. Performance</a></li>
|
||||
<li><a href="#org483eb7b">4.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdd68bee">5. Woodbury 3x3</a>
|
||||
<li><a href="#orgb878879">5. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org6acbde2">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<li><a href="#org2a5e5f3">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org16bafdc">5.1.1. Introduction</a></li>
|
||||
<li><a href="#orgfa3197b">5.1.2. API</a></li>
|
||||
<li><a href="#orgfe08ccf">5.1.3. Requirements</a></li>
|
||||
<li><a href="#orgc4dff56">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgf96034c">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org18c17ca">5.1.2. API</a></li>
|
||||
<li><a href="#orgb841a99">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org19ca2eb">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org4241c11">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#orgb45a6d8">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4d7bc9a">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org537b537">5.1.6. C sources</a></li>
|
||||
<li><a href="#org9cecd25">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org9adc316">5.1.8. Performance</a></li>
|
||||
<li><a href="#org36cc465">5.1.9. Tests</a></li>
|
||||
<li><a href="#org9ef0dc5">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgc912744">5.1.6. C sources</a></li>
|
||||
<li><a href="#orgc80fcb3">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org0fbe2be">5.1.8. Performance</a></li>
|
||||
<li><a href="#orgb6a93cd">5.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org58e7f09">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<li><a href="#orge39c9f4">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org6a77df7">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<li><a href="#orgcd34946">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org642a49f">6.1.1. Introduction</a></li>
|
||||
<li><a href="#orgc888f9b">6.1.2. API</a></li>
|
||||
<li><a href="#org8588af3">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org45ac978">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org1455e07">6.1.1. Introduction</a></li>
|
||||
<li><a href="#org54fa703">6.1.2. API</a></li>
|
||||
<li><a href="#orga4e29b5">6.1.3. Requirements</a></li>
|
||||
<li><a href="#orge1524d8">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org0ef62fe">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org28fec03">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgae59404">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgc28dcb3">6.1.6. C source</a></li>
|
||||
<li><a href="#orgd7163e7">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgf2f3a18">6.1.8. Performance…</a></li>
|
||||
<li><a href="#orgbafbc5b">6.1.9. Test</a></li>
|
||||
<li><a href="#orgcb23074">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org7fa9a09">6.1.6. C source</a></li>
|
||||
<li><a href="#orga8f8323">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org8d2e756">6.1.8. Performance…</a></li>
|
||||
<li><a href="#org49c1d23">6.1.9. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb2ba33c">7. End of files</a></li>
|
||||
<li><a href="#orgf7aa5b4">7. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1453a38" class="outline-2">
|
||||
<h2 id="org1453a38"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-orgd4f7470" class="outline-2">
|
||||
<h2 id="orgd4f7470"><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>
|
||||
@ -479,17 +479,17 @@ This is the range that determines the how many high performance kernel instantce
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf5854ff" class="outline-2">
|
||||
<h2 id="orgf5854ff"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org454b342" class="outline-2">
|
||||
<h2 id="org454b342"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgd933e46" class="outline-3">
|
||||
<h3 id="orgd933e46"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div id="outline-container-org8e0208c" class="outline-3">
|
||||
<h3 id="org8e0208c"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd7a8aad" class="outline-4">
|
||||
<h4 id="orgd7a8aad"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org8f97bd6" class="outline-4">
|
||||
<h4 id="org8f97bd6"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<p>
|
||||
This is the simplest of the available Sherman-Morrison-Woodbury kernels. It applies rank-1 updates one by one in
|
||||
@ -539,10 +539,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7dc027c" class="outline-4">
|
||||
<h4 id="org7dc027c"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div id="outline-container-org78e5489" class="outline-4">
|
||||
<h4 id="org78e5489"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgfdf7a24" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org56c78cb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -630,8 +630,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2b20c88" class="outline-4">
|
||||
<h4 id="org2b20c88"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org2011f76" class="outline-4">
|
||||
<h4 id="org2011f76"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -647,8 +647,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org497c959" class="outline-4">
|
||||
<h4 id="org497c959"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org322d8ec" class="outline-4">
|
||||
<h4 id="org322d8ec"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -742,8 +742,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge7f99e9" class="outline-5">
|
||||
<h5 id="orge7f99e9"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-orge4f8d50" class="outline-5">
|
||||
<h5 id="orge4f8d50"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-2-1-4-1">
|
||||
<p>
|
||||
The following Fortran function <code>qmckl_sm_naive_doc</code> makes sure
|
||||
@ -755,8 +755,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ba1c9a" class="outline-4">
|
||||
<h4 id="org9ba1c9a"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgf90e6a4" class="outline-4">
|
||||
<h4 id="orgf90e6a4"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-2-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_naive</span> (
|
||||
@ -802,8 +802,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb12db04" class="outline-4">
|
||||
<h4 id="orgb12db04"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org91291c3" class="outline-4">
|
||||
<h4 id="org91291c3"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-2-1-6">
|
||||
<p>
|
||||
Common includes and macros used by all the Sherman-Morrison-Woodbury kernels.
|
||||
@ -905,7 +905,7 @@ multiple of <code>SIMD_LENGTH</code>.
|
||||
<code>qmckl_exit_code qmckl_sm_naive_{Dim}</code> is a C function-template that is used to genereate instances of C fucntions based on the range given above. The advantage of this method is that for each of these instances all the dimensions and loop-bounds are known at compile time, allowing the compiler to optimize more aggressively.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orgad6b22a"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_naive_</span>{Dim}(
|
||||
<pre class="src src-c" id="orgf1b2e2b"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_naive_</span>{Dim}(
|
||||
<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;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
@ -981,7 +981,7 @@ multiple of <code>SIMD_LENGTH</code>.
|
||||
This is the kernel generator written in Python. It uses the kernel generator range and templates defined above to generate the C kernel instances.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org0c3c3e1"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgb35c2ad"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_naive_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
||||
<span style="color: #8b2252;"> const uint64_t N_updates,</span>
|
||||
@ -1065,7 +1065,7 @@ This is the kernel generator written in Python. It uses the kernel generator ran
|
||||
Python script that generated C switch cases that call individual kernel instances.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="orge4cb3fa"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orga057d0e"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: </span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_naive_{Dim}(context,</span>
|
||||
<span style="color: #8b2252;"> N_updates,</span>
|
||||
@ -2705,14 +2705,14 @@ Python script that generated C switch cases that call individual kernel instance
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc65c506" class="outline-4">
|
||||
<h4 id="orgc65c506"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgd99836f" class="outline-4">
|
||||
<h4 id="orgd99836f"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-2-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0475110" class="outline-4">
|
||||
<h4 id="org0475110"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orgb0fbd63" class="outline-4">
|
||||
<h4 id="orgb0fbd63"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-8">
|
||||
<p>
|
||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is
|
||||
@ -2721,8 +2721,8 @@ can never resolve a situation where applying the update causes singular behaviou
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org11e8ec4" class="outline-4">
|
||||
<h4 id="org11e8ec4"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org48f0e0e" class="outline-4">
|
||||
<h4 id="org48f0e0e"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-2-1-9">
|
||||
<p>
|
||||
The tests for the kernels are executed on datasets that are extracted from a run of
|
||||
@ -2790,17 +2790,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org767d612" class="outline-2">
|
||||
<h2 id="org767d612"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div id="outline-container-orgb0bed09" class="outline-2">
|
||||
<h2 id="orgb0bed09"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org90f462d" class="outline-3">
|
||||
<h3 id="org90f462d"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div id="outline-container-orgbc56482" class="outline-3">
|
||||
<h3 id="orgbc56482"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4e8ec3d" class="outline-4">
|
||||
<h4 id="org4e8ec3d"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org622cafb" class="outline-4">
|
||||
<h4 id="org622cafb"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<p>
|
||||
<code>qmckl_sm_splitting_core</code> is the inner core part of 'Sherman-Morrison with update splitting' in the next section.
|
||||
@ -2828,10 +2828,10 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5a52021" class="outline-4">
|
||||
<h4 id="org5a52021"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div id="outline-container-org09eb1cc" class="outline-4">
|
||||
<h4 id="org09eb1cc"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="org68f0695" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge1825df" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2940,8 +2940,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org17fbeac" class="outline-4">
|
||||
<h4 id="org17fbeac"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org5a58629" class="outline-4">
|
||||
<h4 id="org5a58629"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>LDS >= 2</code></li>
|
||||
@ -2958,8 +2958,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc5f0d6d" class="outline-4">
|
||||
<h4 id="orgc5f0d6d"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orgb8a8158" class="outline-4">
|
||||
<h4 id="orgb8a8158"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -3075,8 +3075,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org30a3c0f" class="outline-5">
|
||||
<h5 id="org30a3c0f"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-orged9f4b8" class="outline-5">
|
||||
<h5 id="orged9f4b8"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-3-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -3089,8 +3089,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0d1f3be" class="outline-4">
|
||||
<h4 id="org0d1f3be"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org68b11d0" class="outline-4">
|
||||
<h4 id="org68b11d0"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core</span> (
|
||||
@ -3145,8 +3145,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcc07a73" class="outline-4">
|
||||
<h4 id="orgcc07a73"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org4bd20e0" class="outline-4">
|
||||
<h4 id="org4bd20e0"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-3-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core_hpc</span>(
|
||||
@ -3235,7 +3235,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orga459fb7"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_splitting_core_</span>{Dim}(
|
||||
<pre class="src src-c" id="orgd694ac3"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_splitting_core_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
@ -3319,7 +3319,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org79f0924"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org0b66cb4"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
||||
<span style="color: #8b2252;"> uint64_t N_updates,</span>
|
||||
@ -3411,7 +3411,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org69245e2"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org374a2dd"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -5379,14 +5379,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org84c8361" class="outline-4">
|
||||
<h4 id="org84c8361"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgb5c454c" class="outline-4">
|
||||
<h4 id="orgb5c454c"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgacb8da3" class="outline-4">
|
||||
<h4 id="orgacb8da3"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org32cedab" class="outline-4">
|
||||
<h4 id="org32cedab"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-8">
|
||||
<p>
|
||||
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
||||
@ -5398,17 +5398,17 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgb18591e" class="outline-2">
|
||||
<h2 id="orgb18591e"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org5d90c60" class="outline-2">
|
||||
<h2 id="org5d90c60"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org374da32" class="outline-3">
|
||||
<h3 id="org374da32"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<div id="outline-container-orgb364bed" class="outline-3">
|
||||
<h3 id="orgb364bed"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3cc3b82" class="outline-4">
|
||||
<h4 id="org3cc3b82"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org8f32d55" class="outline-4">
|
||||
<h4 id="org8f32d55"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-4-1-1">
|
||||
<p>
|
||||
The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -5432,10 +5432,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org624ac4c" class="outline-4">
|
||||
<h4 id="org624ac4c"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div id="outline-container-org6f2aec4" class="outline-4">
|
||||
<h4 id="org6f2aec4"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<table id="org4cc6904" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgef07944" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5516,8 +5516,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb9c062c" class="outline-4">
|
||||
<h4 id="orgb9c062c"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgea4e5f2" class="outline-4">
|
||||
<h4 id="orgea4e5f2"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-4-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -5531,8 +5531,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org99c184f" class="outline-4">
|
||||
<h4 id="org99c184f"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org5d479ae" class="outline-4">
|
||||
<h4 id="org5d479ae"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -5668,8 +5668,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org05db0aa" class="outline-5">
|
||||
<h5 id="org05db0aa"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org5d28564" class="outline-5">
|
||||
<h5 id="org5d28564"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-4-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -5682,8 +5682,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org22e76b6" class="outline-4">
|
||||
<h4 id="org22e76b6"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgc83f8df" class="outline-4">
|
||||
<h4 id="orgc83f8df"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2x2</span> (
|
||||
@ -5726,8 +5726,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf6bca29" class="outline-4">
|
||||
<h4 id="orgf6bca29"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orga5398b6" class="outline-4">
|
||||
<h4 id="orga5398b6"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-4-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2x2_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -5817,7 +5817,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org7b7185b"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_2x2_</span>{Dim}(
|
||||
<pre class="src src-c" id="orgf4aa530"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_2x2_</span>{Dim}(
|
||||
<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;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">__restrict</span> Updates_index,
|
||||
@ -7767,14 +7767,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org850750a" class="outline-4">
|
||||
<h4 id="org850750a"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org94913c0" class="outline-4">
|
||||
<h4 id="org94913c0"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb84611c" class="outline-4">
|
||||
<h4 id="orgb84611c"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org79aacdb" class="outline-4">
|
||||
<h4 id="org79aacdb"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-4-1-8">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 2 rank-1 updates and
|
||||
@ -7783,8 +7783,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org96891e8" class="outline-4">
|
||||
<h4 id="org96891e8"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org483eb7b" class="outline-4">
|
||||
<h4 id="org483eb7b"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-4-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates2 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -7821,17 +7821,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgdd68bee" class="outline-2">
|
||||
<h2 id="orgdd68bee"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-orgb878879" class="outline-2">
|
||||
<h2 id="orgb878879"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org6acbde2" class="outline-3">
|
||||
<h3 id="org6acbde2"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<div id="outline-container-org2a5e5f3" class="outline-3">
|
||||
<h3 id="org2a5e5f3"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org16bafdc" class="outline-4">
|
||||
<h4 id="org16bafdc"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgf96034c" class="outline-4">
|
||||
<h4 id="orgf96034c"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<p>
|
||||
The Woodbury 3x3 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -7855,10 +7855,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfa3197b" class="outline-4">
|
||||
<h4 id="orgfa3197b"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div id="outline-container-org18c17ca" class="outline-4">
|
||||
<h4 id="org18c17ca"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="orge67ee57" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org493cc64" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -7939,8 +7939,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfe08ccf" class="outline-4">
|
||||
<h4 id="orgfe08ccf"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgb841a99" class="outline-4">
|
||||
<h4 id="orgb841a99"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -7954,8 +7954,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc4dff56" class="outline-4">
|
||||
<h4 id="orgc4dff56"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org19ca2eb" class="outline-4">
|
||||
<h4 id="org19ca2eb"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -8100,8 +8100,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4241c11" class="outline-5">
|
||||
<h5 id="org4241c11"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-orgb45a6d8" class="outline-5">
|
||||
<h5 id="orgb45a6d8"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-5-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -8114,8 +8114,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4d7bc9a" class="outline-4">
|
||||
<h4 id="org4d7bc9a"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org9ef0dc5" class="outline-4">
|
||||
<h4 id="org9ef0dc5"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3</span> (
|
||||
@ -8158,8 +8158,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org537b537" class="outline-4">
|
||||
<h4 id="org537b537"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgc912744" class="outline-4">
|
||||
<h4 id="orgc912744"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-5-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -8269,7 +8269,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org01e7a79"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_3x3_</span>{Dim}(
|
||||
<pre class="src src-c" id="org2a0357f"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_3x3_</span>{Dim}(
|
||||
<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;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">__restrict</span> Updates_index,
|
||||
@ -10639,14 +10639,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9cecd25" class="outline-4">
|
||||
<h4 id="org9cecd25"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgc80fcb3" class="outline-4">
|
||||
<h4 id="orgc80fcb3"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9adc316" class="outline-4">
|
||||
<h4 id="org9adc316"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org0fbe2be" class="outline-4">
|
||||
<h4 id="org0fbe2be"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-5-1-8">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 3 rank-1 updates and
|
||||
@ -10655,8 +10655,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org36cc465" class="outline-4">
|
||||
<h4 id="org36cc465"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orgb6a93cd" class="outline-4">
|
||||
<h4 id="orgb6a93cd"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-5-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -10693,17 +10693,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org58e7f09" class="outline-2">
|
||||
<h2 id="org58e7f09"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div id="outline-container-orge39c9f4" class="outline-2">
|
||||
<h2 id="orge39c9f4"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
</div>
|
||||
<div id="outline-container-org6a77df7" class="outline-3">
|
||||
<h3 id="org6a77df7"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div id="outline-container-orgcd34946" class="outline-3">
|
||||
<h3 id="orgcd34946"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-6-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org642a49f" class="outline-4">
|
||||
<h4 id="org642a49f"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org1455e07" class="outline-4">
|
||||
<h4 id="org1455e07"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-6-1-1">
|
||||
<p>
|
||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
||||
@ -10727,10 +10727,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc888f9b" class="outline-4">
|
||||
<h4 id="orgc888f9b"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div id="outline-container-org54fa703" class="outline-4">
|
||||
<h4 id="org54fa703"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<table id="org948d4a9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org28d551f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -10818,8 +10818,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8588af3" class="outline-4">
|
||||
<h4 id="org8588af3"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orga4e29b5" class="outline-4">
|
||||
<h4 id="orga4e29b5"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-6-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -10834,8 +10834,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org45ac978" class="outline-4">
|
||||
<h4 id="org45ac978"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orge1524d8" class="outline-4">
|
||||
<h4 id="orge1524d8"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -10914,8 +10914,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0ef62fe" class="outline-5">
|
||||
<h5 id="org0ef62fe"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org28fec03" class="outline-5">
|
||||
<h5 id="org28fec03"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-6-1-4-1">
|
||||
<p>
|
||||
The following Fortran function <code>qmckl_sm_splitting_core_doc</code> makes sure
|
||||
@ -10928,8 +10928,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgae59404" class="outline-4">
|
||||
<h4 id="orgae59404"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgcb23074" class="outline-4">
|
||||
<h4 id="orgcb23074"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting</span> (
|
||||
@ -10975,11 +10975,11 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc28dcb3" class="outline-4">
|
||||
<h4 id="orgc28dcb3"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||
<div id="outline-container-org7fa9a09" class="outline-4">
|
||||
<h4 id="org7fa9a09"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-6-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org9c65eb2"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org2cde215"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> rc = qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -11382,14 +11382,14 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd7163e7" class="outline-4">
|
||||
<h4 id="orgd7163e7"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orga8f8323" class="outline-4">
|
||||
<h4 id="orga8f8323"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf2f3a18" class="outline-4">
|
||||
<h4 id="orgf2f3a18"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div id="outline-container-org8d2e756" class="outline-4">
|
||||
<h4 id="org8d2e756"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-6-1-8">
|
||||
<p>
|
||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
||||
@ -11397,8 +11397,8 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbafbc5b" class="outline-4">
|
||||
<h4 id="orgbafbc5b"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div id="outline-container-org49c1d23" class="outline-4">
|
||||
<h4 id="org49c1d23"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-6-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -11436,8 +11436,8 @@ rc = QMCKL_SUCCESS;
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-orgb2ba33c" class="outline-2">
|
||||
<h2 id="orgb2ba33c"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div id="outline-container-orgf7aa5b4" class="outline-2">
|
||||
<h2 id="orgf7aa5b4"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<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);
|
||||
@ -11451,7 +11451,7 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-14 Wed 10:00</p>
|
||||
<p class="date">Created: 2024-02-14 Wed 10:15</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>
|
||||
<!-- 2024-02-14 Wed 10:00 -->
|
||||
<!-- 2024-02-14 Wed 10:15 -->
|
||||
<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>
|
||||
@ -246,27 +246,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgf3d17aa">1. CHBrClF</a>
|
||||
<li><a href="#org8ed052a">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org8c4e715">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org7464285">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgd82fe0c">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgec9baa5">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#orgdc6d13b">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgec83c1f">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org67f5b32">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org7772a81">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge8dda76">2. N2</a>
|
||||
<li><a href="#orgb9ecbb3">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org38b9c97">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org2c5faa8">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org9390bda">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#orgdcc7dbb">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgd039de7">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orga5b4c66">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf3d17aa" class="outline-2">
|
||||
<h2 id="orgf3d17aa"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org8ed052a" class="outline-2">
|
||||
<h2 id="org8ed052a"><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,
|
||||
@ -350,8 +350,8 @@ and with a high maximum angular momentum.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org8c4e715" class="outline-3">
|
||||
<h3 id="org8c4e715"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgdc6d13b" class="outline-3">
|
||||
<h3 id="orgdc6d13b"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<pre class="example">
|
||||
5
|
||||
@ -381,8 +381,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7464285" class="outline-3">
|
||||
<h3 id="org7464285"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-orgec83c1f" class="outline-3">
|
||||
<h3 id="orgec83c1f"><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
|
||||
@ -1301,8 +1301,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd82fe0c" class="outline-3">
|
||||
<h3 id="orgd82fe0c"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org67f5b32" class="outline-3">
|
||||
<h3 id="org67f5b32"><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)
|
||||
@ -60226,8 +60226,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgec9baa5" class="outline-3">
|
||||
<h3 id="orgec9baa5"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org7772a81" class="outline-3">
|
||||
<h3 id="org7772a81"><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.
|
||||
@ -60386,8 +60386,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge8dda76" class="outline-2">
|
||||
<h2 id="orge8dda76"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-orgb9ecbb3" class="outline-2">
|
||||
<h2 id="orgb9ecbb3"><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
|
||||
@ -60428,8 +60428,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org38b9c97" class="outline-3">
|
||||
<h3 id="org38b9c97"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgdcc7dbb" class="outline-3">
|
||||
<h3 id="orgdcc7dbb"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<pre class="example">
|
||||
2
|
||||
@ -60456,8 +60456,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c5faa8" class="outline-3">
|
||||
<h3 id="org2c5faa8"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgd039de7" class="outline-3">
|
||||
<h3 id="orgd039de7"><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.
|
||||
@ -60486,8 +60486,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9390bda" class="outline-3">
|
||||
<h3 id="org9390bda"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-orga5b4c66" class="outline-3">
|
||||
<h3 id="orga5b4c66"><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
|
||||
@ -60586,7 +60586,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2024-02-14 Wed 10:00</p>
|
||||
<p class="date">Created: 2024-02-14 Wed 10:15</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>
|
||||
<!-- 2024-02-14 Wed 10:00 -->
|
||||
<!-- 2024-02-14 Wed 10:15 -->
|
||||
<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>
|
||||
@ -324,53 +324,53 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org134feea">1. Local functions</a>
|
||||
<li><a href="#orgcfe968d">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org72f9ae2">1.1. Open file</a></li>
|
||||
<li><a href="#org03116ab">1.2. Electron</a></li>
|
||||
<li><a href="#org0e4b956">1.3. Nucleus</a>
|
||||
<li><a href="#orgef20cca">1.1. Open file</a></li>
|
||||
<li><a href="#orge99e952">1.2. Electron</a></li>
|
||||
<li><a href="#org7966259">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org4ae3199">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgde13194">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgbe8a46c">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org9f67e0d">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgc2f4958">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orge44fd8d">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1d3b42c">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org5bee1be">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#orgb4d2629">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgaa69e89">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgba2164e">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org84031f5">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org768aeb7">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org472ab22">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org8855cbb">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org0ae40f0">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org66ce76b">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org57b0374">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org371f5e3">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org7e8ee50">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org0a6b1a9">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org9c02e09">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org8a97c66">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgcaa26a1">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org55720c3">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org1ada2f6">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org4d8ce83">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org99ed45f">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgce33d3f">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orge0fa1d5">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org2f65870">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orga7b7170">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgee967d6">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org9921df7">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org00b5558">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org512d0de">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org92180be">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orge9b1520">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org421c437">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgd232978">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org94942c2">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org1557639">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org66d8f14">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#orgb68c362">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbbc4c5d">2. Read everything</a></li>
|
||||
<li><a href="#org56319fc">3. Test</a>
|
||||
<li><a href="#orge6a810f">2. Read everything</a></li>
|
||||
<li><a href="#orga9f01de">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org565b62d">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org3c2e5a6">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgabb792a">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org878e27b">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#orgcdf915c">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org1e0f3e0">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgf0b53ee">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgc4e5da5">3.0.4. MO Basis</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -379,8 +379,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org134feea" class="outline-2">
|
||||
<h2 id="org134feea"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-orgcfe968d" class="outline-2">
|
||||
<h2 id="orgcfe968d"><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
|
||||
@ -403,8 +403,8 @@ In the functions defined in this section, we use as local variables
|
||||
</ul>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org72f9ae2" class="outline-3">
|
||||
<h3 id="org72f9ae2"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-orgef20cca" class="outline-3">
|
||||
<h3 id="orgef20cca"><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
|
||||
@ -442,8 +442,8 @@ groups of data by passing the <code>trexio_t</code> handle.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org03116ab" class="outline-3">
|
||||
<h3 id="org03116ab"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-orge99e952" class="outline-3">
|
||||
<h3 id="orge99e952"><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.
|
||||
@ -494,8 +494,8 @@ We read the number of up-spin and down-spin electrons.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e4b956" class="outline-3">
|
||||
<h3 id="org0e4b956"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org7966259" class="outline-3">
|
||||
<h3 id="org7966259"><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.
|
||||
@ -515,8 +515,8 @@ In this section we read the number of nuclei, the molecular geometry and nuclear
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4ae3199" class="outline-4">
|
||||
<h4 id="org4ae3199"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org9f67e0d" class="outline-4">
|
||||
<h4 id="org9f67e0d"><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;
|
||||
@ -539,8 +539,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgde13194" class="outline-4">
|
||||
<h4 id="orgde13194"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-orgc2f4958" class="outline-4">
|
||||
<h4 id="orgc2f4958"><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">{
|
||||
@ -580,8 +580,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbe8a46c" class="outline-4">
|
||||
<h4 id="orgbe8a46c"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-orge44fd8d" class="outline-4">
|
||||
<h4 id="orge44fd8d"><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
|
||||
@ -636,8 +636,8 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d3b42c" class="outline-3">
|
||||
<h3 id="org1d3b42c"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org5bee1be" class="outline-3">
|
||||
<h3 id="org5bee1be"><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.
|
||||
@ -663,8 +663,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb4d2629" class="outline-4">
|
||||
<h4 id="orgb4d2629"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org8a97c66" class="outline-4">
|
||||
<h4 id="org8a97c66"><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
|
||||
@ -695,8 +695,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaa69e89" class="outline-4">
|
||||
<h4 id="orgaa69e89"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-orgcaa26a1" class="outline-4">
|
||||
<h4 id="orgcaa26a1"><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;
|
||||
@ -720,8 +720,8 @@ rc = qmckl_set_ao_basis_shell_num(context, shell_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgba2164e" class="outline-4">
|
||||
<h4 id="orgba2164e"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org55720c3" class="outline-4">
|
||||
<h4 id="org55720c3"><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;
|
||||
@ -745,8 +745,8 @@ rc = qmckl_set_ao_basis_prim_num(context, prim_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org84031f5" class="outline-4">
|
||||
<h4 id="org84031f5"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org1ada2f6" class="outline-4">
|
||||
<h4 id="org1ada2f6"><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> = 0;
|
||||
@ -770,8 +770,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org768aeb7" class="outline-4">
|
||||
<h4 id="org768aeb7"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org4d8ce83" class="outline-4">
|
||||
<h4 id="org4d8ce83"><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">{
|
||||
@ -851,8 +851,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org472ab22" class="outline-4">
|
||||
<h4 id="org472ab22"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org99ed45f" class="outline-4">
|
||||
<h4 id="org99ed45f"><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">{
|
||||
@ -937,8 +937,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8855cbb" class="outline-4">
|
||||
<h4 id="org8855cbb"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-orgce33d3f" class="outline-4">
|
||||
<h4 id="orgce33d3f"><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">{
|
||||
@ -983,8 +983,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0ae40f0" class="outline-4">
|
||||
<h4 id="org0ae40f0"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-orge0fa1d5" class="outline-4">
|
||||
<h4 id="orge0fa1d5"><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">{
|
||||
@ -1070,8 +1070,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org66ce76b" class="outline-4">
|
||||
<h4 id="org66ce76b"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org2f65870" class="outline-4">
|
||||
<h4 id="org2f65870"><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">{
|
||||
@ -1151,8 +1151,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org57b0374" class="outline-4">
|
||||
<h4 id="org57b0374"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orga7b7170" class="outline-4">
|
||||
<h4 id="orga7b7170"><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">{
|
||||
@ -1197,8 +1197,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org371f5e3" class="outline-4">
|
||||
<h4 id="org371f5e3"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orgee967d6" class="outline-4">
|
||||
<h4 id="orgee967d6"><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">{
|
||||
@ -1243,8 +1243,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e8ee50" class="outline-4">
|
||||
<h4 id="org7e8ee50"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org9921df7" class="outline-4">
|
||||
<h4 id="org9921df7"><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">{
|
||||
@ -1289,8 +1289,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a6b1a9" class="outline-4">
|
||||
<h4 id="org0a6b1a9"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org00b5558" class="outline-4">
|
||||
<h4 id="org00b5558"><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">{
|
||||
@ -1335,8 +1335,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c02e09" class="outline-4">
|
||||
<h4 id="org9c02e09"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org512d0de" class="outline-4">
|
||||
<h4 id="org512d0de"><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">{
|
||||
@ -1391,8 +1391,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org92180be" class="outline-3">
|
||||
<h3 id="org92180be"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orge9b1520" class="outline-3">
|
||||
<h3 id="orge9b1520"><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.
|
||||
@ -1418,8 +1418,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org421c437" class="outline-4">
|
||||
<h4 id="org421c437"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org94942c2" class="outline-4">
|
||||
<h4 id="org94942c2"><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;
|
||||
@ -1442,8 +1442,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd232978" class="outline-4">
|
||||
<h4 id="orgd232978"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org1557639" class="outline-4">
|
||||
<h4 id="org1557639"><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">{
|
||||
@ -1492,12 +1492,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org66d8f14" class="outline-3">
|
||||
<h3 id="org66d8f14"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-orgb68c362" class="outline-3">
|
||||
<h3 id="orgb68c362"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgbbc4c5d" class="outline-2">
|
||||
<h2 id="orgbbc4c5d"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-orge6a810f" class="outline-2">
|
||||
<h2 id="orge6a810f"><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>
|
||||
@ -1572,8 +1572,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org56319fc" class="outline-2">
|
||||
<h2 id="org56319fc"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-orga9f01de" class="outline-2">
|
||||
<h2 id="orga9f01de"><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
|
||||
@ -1597,8 +1597,8 @@ rc = qmckl_trexio_read(context, filename, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org565b62d" class="outline-4">
|
||||
<h4 id="org565b62d"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-orgcdf915c" class="outline-4">
|
||||
<h4 id="orgcdf915c"><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>);
|
||||
@ -1616,8 +1616,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3c2e5a6" class="outline-4">
|
||||
<h4 id="org3c2e5a6"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org1e0f3e0" class="outline-4">
|
||||
<h4 id="org1e0f3e0"><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>);
|
||||
@ -1657,8 +1657,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgabb792a" class="outline-4">
|
||||
<h4 id="orgabb792a"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-orgf0b53ee" class="outline-4">
|
||||
<h4 id="orgf0b53ee"><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>);
|
||||
@ -1766,8 +1766,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org878e27b" class="outline-4">
|
||||
<h4 id="org878e27b"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-orgc4e5da5" class="outline-4">
|
||||
<h4 id="orgc4e5da5"><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>);
|
||||
@ -1798,7 +1798,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-14 Wed 10:00</p>
|
||||
<p class="date">Created: 2024-02-14 Wed 10:15</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>
|
||||
<!-- 2024-02-14 Wed 10:00 -->
|
||||
<!-- 2024-02-14 Wed 10:15 -->
|
||||
<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>
|
||||
@ -324,22 +324,22 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org8cd42b4">1. Verificarlo probes</a>
|
||||
<li><a href="#orgc0e0a74">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org489e14a">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgd7e5f05">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org0c7e8bd">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgadabd4b">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org159ef2a">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org7f65a51">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org6c89a11">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgc93cf47">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org50c6b29">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgc386030">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="#orgb3b50c5">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org94d3f4a">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8cd42b4" class="outline-2">
|
||||
<h2 id="org8cd42b4"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-orgc0e0a74" class="outline-2">
|
||||
<h2 id="orgc0e0a74"><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
|
||||
@ -390,8 +390,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org489e14a" class="outline-3">
|
||||
<h3 id="org489e14a"><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-org7f65a51" class="outline-3">
|
||||
<h3 id="org7f65a51"><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: #228b22;">void</span> <span style="color: #0000ff;">qmckl_init_probes</span>();
|
||||
@ -409,8 +409,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd7e5f05" class="outline-3">
|
||||
<h3 id="orgd7e5f05"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org6c89a11" class="outline-3">
|
||||
<h3 id="org6c89a11"><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>
|
||||
@ -445,8 +445,8 @@ if <code>VFC_CI</code> is undefined, return <code>false</code> (no error)
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0c7e8bd" class="outline-3">
|
||||
<h3 id="org0c7e8bd"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-orgc93cf47" class="outline-3">
|
||||
<h3 id="orgc93cf47"><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>
|
||||
@ -486,8 +486,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgadabd4b" class="outline-3">
|
||||
<h3 id="orgadabd4b"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org50c6b29" class="outline-3">
|
||||
<h3 id="org50c6b29"><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>
|
||||
@ -527,8 +527,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org159ef2a" class="outline-3">
|
||||
<h3 id="org159ef2a"><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-orgc386030" class="outline-3">
|
||||
<h3 id="orgc386030"><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: #228b22;">void</span> <span style="color: #0000ff;">qmckl_dump_probes</span>();
|
||||
@ -547,8 +547,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb3b50c5" class="outline-2">
|
||||
<h2 id="orgb3b50c5"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org94d3f4a" class="outline-2">
|
||||
<h2 id="org94d3f4a"><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>(
|
||||
@ -672,7 +672,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-14 Wed 10:00</p>
|
||||
<p class="date">Created: 2024-02-14 Wed 10:15</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
Reference in New Issue
Block a user