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@f72973b32f 🚀
This commit is contained in:
scemama
parent
1e49e4ef1e
commit
b5322dd796
@ -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>
|
||||
<!-- 2024-12-13 Fri 14:19 -->
|
||||
<!-- 2024-12-13 Fri 15:08 -->
|
||||
<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: 2024-12-13 Fri 14:19</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 15:08</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>
|
||||
<!-- 2024-12-13 Fri 14:19 -->
|
||||
<!-- 2024-12-13 Fri 15:08 -->
|
||||
<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="#orgfafbf03">1. Installing QMCkl</a>
|
||||
<li><a href="#org51701b6">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#orgf50c9e3">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org2474741">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#orgfe28ae7">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org2cc76f5">1.2. Installing from the source repository (for developers)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb21a51c">2. Using QMCkl</a></li>
|
||||
<li><a href="#org11a1c95">3. Developing in QMCkl</a>
|
||||
<li><a href="#orgd7e9197">2. Using QMCkl</a></li>
|
||||
<li><a href="#org9a9df06">3. Developing in QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org3acc37b">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgc98758a">3.2. Source code editing</a></li>
|
||||
<li><a href="#org1766e75">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#orga1da9ac">3.4. Coding rules</a></li>
|
||||
<li><a href="#orga950570">3.5. Design of the library</a></li>
|
||||
<li><a href="#org6769602">3.6. Naming conventions</a></li>
|
||||
<li><a href="#orga7f9ba1">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org27a6af1">3.8. Global state</a></li>
|
||||
<li><a href="#orgb933521">3.9. Headers</a></li>
|
||||
<li><a href="#org04d50e1">3.10. Low-level functions</a></li>
|
||||
<li><a href="#orga443974">3.11. High-level functions</a></li>
|
||||
<li><a href="#org4aeeca9">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org0a4a177">3.13. Algorithms</a></li>
|
||||
<li><a href="#orgc727204">3.1. Literate programming</a></li>
|
||||
<li><a href="#org1bf8615">3.2. Source code editing</a></li>
|
||||
<li><a href="#org366f573">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org912ea0f">3.4. Coding rules</a></li>
|
||||
<li><a href="#orgbc8535f">3.5. Design of the library</a></li>
|
||||
<li><a href="#org223fc0b">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org60470a9">3.7. Application programming interface</a></li>
|
||||
<li><a href="#orgba4d9b5">3.8. Global state</a></li>
|
||||
<li><a href="#orgf052a76">3.9. Headers</a></li>
|
||||
<li><a href="#org4f09b49">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org160572f">3.11. High-level functions</a></li>
|
||||
<li><a href="#org11c7f40">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org6c3dda5">3.13. Algorithms</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfafbf03" class="outline-2">
|
||||
<h2 id="orgfafbf03"><span class="section-number-2">1</span> Installing QMCkl</h2>
|
||||
<div id="outline-container-org51701b6" class="outline-2">
|
||||
<h2 id="org51701b6"><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-orgf50c9e3" class="outline-3">
|
||||
<h3 id="orgf50c9e3"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
|
||||
<div id="outline-container-orgfe28ae7" class="outline-3">
|
||||
<h3 id="orgfe28ae7"><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-org2474741" class="outline-3">
|
||||
<h3 id="org2474741"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
|
||||
<div id="outline-container-org2cc76f5" class="outline-3">
|
||||
<h3 id="org2cc76f5"><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-orgb21a51c" class="outline-2">
|
||||
<h2 id="orgb21a51c"><span class="section-number-2">2</span> Using QMCkl</h2>
|
||||
<div id="outline-container-orgd7e9197" class="outline-2">
|
||||
<h2 id="orgd7e9197"><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-org11a1c95" class="outline-2">
|
||||
<h2 id="org11a1c95"><span class="section-number-2">3</span> Developing in QMCkl</h2>
|
||||
<div id="outline-container-org9a9df06" class="outline-2">
|
||||
<h2 id="org9a9df06"><span class="section-number-2">3</span> Developing in QMCkl</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org3acc37b" class="outline-3">
|
||||
<h3 id="org3acc37b"><span class="section-number-3">3.1</span> Literate programming</h3>
|
||||
<div id="outline-container-orgc727204" class="outline-3">
|
||||
<h3 id="orgc727204"><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-orgc98758a" class="outline-3">
|
||||
<h3 id="orgc98758a"><span class="section-number-3">3.2</span> Source code editing</h3>
|
||||
<div id="outline-container-org1bf8615" class="outline-3">
|
||||
<h3 id="org1bf8615"><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-org1766e75" class="outline-3">
|
||||
<h3 id="org1766e75"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
|
||||
<div id="outline-container-org366f573" class="outline-3">
|
||||
<h3 id="org366f573"><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-orga1da9ac" class="outline-3">
|
||||
<h3 id="orga1da9ac"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org912ea0f" class="outline-3">
|
||||
<h3 id="org912ea0f"><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-orga950570" class="outline-3">
|
||||
<h3 id="orga950570"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-orgbc8535f" class="outline-3">
|
||||
<h3 id="orgbc8535f"><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-org6769602" class="outline-3">
|
||||
<h3 id="org6769602"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org223fc0b" class="outline-3">
|
||||
<h3 id="org223fc0b"><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-orga7f9ba1" class="outline-3">
|
||||
<h3 id="orga7f9ba1"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org60470a9" class="outline-3">
|
||||
<h3 id="org60470a9"><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-org27a6af1" class="outline-3">
|
||||
<h3 id="org27a6af1"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-orgba4d9b5" class="outline-3">
|
||||
<h3 id="orgba4d9b5"><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="org699c542">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="orgf7db7e3">=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-orgb933521" class="outline-3">
|
||||
<h3 id="orgb933521"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-orgf052a76" class="outline-3">
|
||||
<h3 id="orgf052a76"><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-org04d50e1" class="outline-3">
|
||||
<h3 id="org04d50e1"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org4f09b49" class="outline-3">
|
||||
<h3 id="org4f09b49"><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="#org699c542"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#orgf7db7e3"><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-orga443974" class="outline-3">
|
||||
<h3 id="orga443974"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org160572f" class="outline-3">
|
||||
<h3 id="org160572f"><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-org4aeeca9" class="outline-3">
|
||||
<h3 id="org4aeeca9"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org11c7f40" class="outline-3">
|
||||
<h3 id="org11c7f40"><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="#org699c542"><code>context</code></a> variable.
|
||||
specified in the <a href="#orgf7db7e3"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a4a177" class="outline-3">
|
||||
<h3 id="org0a4a177"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org6c3dda5" class="outline-3">
|
||||
<h3 id="org6c3dda5"><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: 2024-12-13 Fri 14:19</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 15:08</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>
|
||||
<!-- 2024-12-13 Fri 14:20 -->
|
||||
<!-- 2024-12-13 Fri 15:09 -->
|
||||
<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="#org2ac5c7a">1. Introduction</a></li>
|
||||
<li><a href="#orge0d5fe8">2. Context</a>
|
||||
<li><a href="#org7419d37">1. Introduction</a></li>
|
||||
<li><a href="#orgb42b5a6">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org61e0a5c">2.1. Constant data</a>
|
||||
<li><a href="#org119573c">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org35daabd">2.1.1. Initialization functions</a>
|
||||
<li><a href="#orga1630fc">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgd4576ea">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org5b6c6d8">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org300bfba">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org6306b00">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd89f5e3">2.1.2. Access functions</a>
|
||||
<li><a href="#orgb5849a4">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgd7d21a6">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org69eee27">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orgd086733">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org3b4f13d">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org509313c">2.2. Computed data</a>
|
||||
<li><a href="#org351c031">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org45dd9eb">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org7b0683d">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgbfef619">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org5c3128f">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgea228ea">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgb42402c">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf6bbe6d">3. Radial part</a>
|
||||
<li><a href="#org86f525f">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org45aadb0">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org73a025e">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org4b9a1ab">3.3. Computation of shells</a></li>
|
||||
<li><a href="#orgd3654b5">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org1ee351e">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgf9141aa">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0b3c4f7">4. Polynomial part</a>
|
||||
<li><a href="#org4c2fcae">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgf64492c">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org93e0e35">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org653f4fb">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org7748838">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge6ce756">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#orgeefe35b">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org17bd307">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#org897e677">5.2. Values only</a>
|
||||
<li><a href="#orga296305">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#org087bfef">5.2. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#orge5b71fa">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org064a6f5">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orge90f529">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#orgaa9bd85">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orge53320b">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org5efd7df">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge58d026">5.3. Value, gradients, Laplacian</a>
|
||||
<li><a href="#orgc13a4d7">5.3. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orge61929f">5.3.1. Reference version</a></li>
|
||||
<li><a href="#org41d5454">5.3.2. HPC version</a></li>
|
||||
<li><a href="#orgc8b6cbd">5.3.3. Interfaces</a></li>
|
||||
<li><a href="#org387944f">5.3.1. Reference version</a></li>
|
||||
<li><a href="#org7b3ef53">5.3.2. HPC version</a></li>
|
||||
<li><a href="#org8fcd4a0">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-org2ac5c7a" class="outline-2">
|
||||
<h2 id="org2ac5c7a"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org7419d37" class="outline-2">
|
||||
<h2 id="org7419d37"><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-orge0d5fe8" class="outline-2">
|
||||
<h2 id="orge0d5fe8"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orgb42b5a6" class="outline-2">
|
||||
<h2 id="orgb42b5a6"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org61e0a5c" class="outline-3">
|
||||
<h3 id="org61e0a5c"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org119573c" class="outline-3">
|
||||
<h3 id="org119573c"><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="orgc7ee8f3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8717b96" 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="orgc96a922"><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="org2d612a9"><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="orgb1eaeb0"><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="org571a27b"><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-org35daabd" class="outline-4">
|
||||
<h4 id="org35daabd"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-orga1630fc" class="outline-4">
|
||||
<h4 id="orga1630fc"><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="#orge0d5fe8">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgb42b5a6">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd4576ea" class="outline-5">
|
||||
<h5 id="orgd4576ea"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org300bfba" class="outline-5">
|
||||
<h5 id="org300bfba"><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-org5b6c6d8" class="outline-5">
|
||||
<h5 id="org5b6c6d8"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org6306b00" class="outline-5">
|
||||
<h5 id="org6306b00"><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-orgd89f5e3" class="outline-4">
|
||||
<h4 id="orgd89f5e3"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-orgb5849a4" class="outline-4">
|
||||
<h4 id="orgb5849a4"><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="#orge0d5fe8">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgb42b5a6">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd7d21a6" class="outline-5">
|
||||
<h5 id="orgd7d21a6"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orgd086733" class="outline-5">
|
||||
<h5 id="orgd086733"><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-org69eee27" class="outline-5">
|
||||
<h5 id="org69eee27"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org3b4f13d" class="outline-5">
|
||||
<h5 id="org3b4f13d"><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-org509313c" class="outline-3">
|
||||
<h3 id="org509313c"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org351c031" class="outline-3">
|
||||
<h3 id="org351c031"><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-org45dd9eb" class="outline-4">
|
||||
<h4 id="org45dd9eb"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org5c3128f" class="outline-4">
|
||||
<h4 id="org5c3128f"><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-org7b0683d" class="outline-4">
|
||||
<h4 id="org7b0683d"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-orgea228ea" class="outline-4">
|
||||
<h4 id="orgea228ea"><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-orgbfef619" class="outline-4">
|
||||
<h4 id="orgbfef619"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-orgb42402c" class="outline-4">
|
||||
<h4 id="orgb42402c"><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="#org73a025e">3.2</a>.
|
||||
See section <a href="#org1ee351e">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1569,7 +1569,7 @@ See section <a href="#org73a025e">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org4b9a1ab">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#orgf9141aa">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1583,7 +1583,7 @@ evaluated at the current coordinates. See section <a href="#org4b9a1ab">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="#orge6ce756">5</a>.
|
||||
See section <a href="#orgeefe35b">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="#orge6ce756">5</a>.
|
||||
the current coordinates. See section <a href="#orgeefe35b">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1627,12 +1627,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf6bbe6d" class="outline-2">
|
||||
<h2 id="orgf6bbe6d"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org86f525f" class="outline-2">
|
||||
<h2 id="org86f525f"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org45aadb0" class="outline-3">
|
||||
<h3 id="org45aadb0"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-orgd3654b5" class="outline-3">
|
||||
<h3 id="orgd3654b5"><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
|
||||
@ -1805,10 +1805,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org73a025e" class="outline-3">
|
||||
<h3 id="org73a025e"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org1ee351e" class="outline-3">
|
||||
<h3 id="org1ee351e"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org5a0c91d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd63977c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1969,10 +1969,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4b9a1ab" class="outline-3">
|
||||
<h3 id="org4b9a1ab"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-orgf9141aa" class="outline-3">
|
||||
<h3 id="orgf9141aa"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org0aa4374" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org87fd609" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2228,8 +2228,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0b3c4f7" class="outline-2">
|
||||
<h2 id="org0b3c4f7"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org4c2fcae" class="outline-2">
|
||||
<h2 id="org4c2fcae"><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
|
||||
@ -2249,8 +2249,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf64492c" class="outline-3">
|
||||
<h3 id="orgf64492c"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org653f4fb" class="outline-3">
|
||||
<h3 id="org653f4fb"><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>
|
||||
@ -2262,7 +2262,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="org05c7a29" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org98eaa43" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2403,8 +2403,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org93e0e35" class="outline-3">
|
||||
<h3 id="org93e0e35"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org7748838" class="outline-3">
|
||||
<h3 id="org7748838"><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 \(\mathbf{R}_i\)
|
||||
@ -2449,7 +2449,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org1405f08" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4f61ffc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3245,12 +3245,12 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge6ce756" class="outline-2">
|
||||
<h2 id="orge6ce756"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orgeefe35b" class="outline-2">
|
||||
<h2 id="orgeefe35b"><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-org17bd307" class="outline-3">
|
||||
<h3 id="org17bd307"><span class="section-number-3">5.1</span> Determination of nucleus ranges</h3>
|
||||
<div id="outline-container-orga296305" class="outline-3">
|
||||
<h3 id="orga296305"><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
|
||||
@ -3416,14 +3416,14 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org897e677" class="outline-3">
|
||||
<h3 id="org897e677"><span class="section-number-3">5.2</span> Values only</h3>
|
||||
<div id="outline-container-org087bfef" class="outline-3">
|
||||
<h3 id="org087bfef"><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-orge5b71fa" class="outline-4">
|
||||
<h4 id="orge5b71fa"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-orgaa9bd85" class="outline-4">
|
||||
<h4 id="orgaa9bd85"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org69acc12" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org905b459" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3663,10 +3663,10 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org064a6f5" class="outline-4">
|
||||
<h4 id="org064a6f5"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-orge53320b" class="outline-4">
|
||||
<h4 id="orge53320b"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org03a7170" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org81e98ca" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3824,8 +3824,8 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge90f529" class="outline-4">
|
||||
<h4 id="orge90f529"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org5efd7df" class="outline-4">
|
||||
<h4 id="org5efd7df"><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> (
|
||||
@ -3874,14 +3874,14 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge58d026" class="outline-3">
|
||||
<h3 id="orge58d026"><span class="section-number-3">5.3</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-orgc13a4d7" class="outline-3">
|
||||
<h3 id="orgc13a4d7"><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-orge61929f" class="outline-4">
|
||||
<h4 id="orge61929f"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div id="outline-container-org387944f" class="outline-4">
|
||||
<h4 id="org387944f"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-1">
|
||||
<table id="org597b373" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcdd013c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4149,10 +4149,10 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org41d5454" class="outline-4">
|
||||
<h4 id="org41d5454"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div id="outline-container-org7b3ef53" class="outline-4">
|
||||
<h4 id="org7b3ef53"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-2">
|
||||
<table id="org026ea1e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcd6a1cd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4311,8 +4311,8 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgc8b6cbd" class="outline-4">
|
||||
<h4 id="orgc8b6cbd"><span class="section-number-4">5.3.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org8fcd4a0" class="outline-4">
|
||||
<h4 id="org8fcd4a0"><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> (
|
||||
@ -4364,7 +4364,7 @@ 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: 2024-12-13 Fri 14:20</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 15:09</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>
|
||||
<!-- 2024-12-13 Fri 14:19 -->
|
||||
<!-- 2024-12-13 Fri 15:09 -->
|
||||
<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="#orga74f9e8">-</a></li>
|
||||
<li><a href="#org8750beb">1. Data types</a>
|
||||
<li><a href="#org9d7aca1">-</a></li>
|
||||
<li><a href="#org3689096">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org15246e5">1.1. Vector</a></li>
|
||||
<li><a href="#org55f7d59">1.2. Matrix</a></li>
|
||||
<li><a href="#orgea8e8de">1.3. Tensor</a></li>
|
||||
<li><a href="#org2805553">1.4. Reshaping</a>
|
||||
<li><a href="#orgbc75bdd">1.1. Vector</a></li>
|
||||
<li><a href="#org29e91af">1.2. Matrix</a></li>
|
||||
<li><a href="#orga0901fc">1.3. Tensor</a></li>
|
||||
<li><a href="#orgee55fdd">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#orgb002860">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgc458554">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org72dc569">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orge6c00dd">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org5f6605c">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orge07620a">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#orgfb28424">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org141a8c3">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org6163a2f">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgc6f27ec">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org4e0aad0">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgc68def3">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6a64a79">1.5. Access macros</a></li>
|
||||
<li><a href="#org0086c15">1.6. Set all elements</a>
|
||||
<li><a href="#orga275f71">1.5. Access macros</a></li>
|
||||
<li><a href="#orgc660871">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org4ecc27f">1.6.1. Vector</a></li>
|
||||
<li><a href="#org7edfa0f">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org984c042">1.6.3. Tensor</a></li>
|
||||
<li><a href="#orgbaccb05">1.6.1. Vector</a></li>
|
||||
<li><a href="#org8fb8bdd">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orgab89173">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5ba5493">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orgd077082">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
<li><a href="#org310f497">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org3225c9f">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6ece186">2. Matrix operations</a>
|
||||
<li><a href="#orga6d286c">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#orge1b14a5">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org53eb51e">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orga839e15">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org17d21a7">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgb08eb9c">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#orgb2e56bd">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org9106e4d">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org12f5590">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orgdbc6481">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org7c22a04">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#org9316f25">2.5.1. C interface</a></li>
|
||||
<li><a href="#org20c93e7">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf69458d">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org440805a">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga797502">3. Utilities</a></li>
|
||||
<li><a href="#orgf572071">3. Utilities</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga74f9e8" class="outline-2">
|
||||
<h2 id="orga74f9e8">-</h2>
|
||||
<div class="outline-text-2" id="text-orga74f9e8">
|
||||
<div id="outline-container-org9d7aca1" class="outline-2">
|
||||
<h2 id="org9d7aca1">-</h2>
|
||||
<div class="outline-text-2" id="text-org9d7aca1">
|
||||
<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-org8750beb" class="outline-2">
|
||||
<h2 id="org8750beb"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org3689096" class="outline-2">
|
||||
<h2 id="org3689096"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org15246e5" class="outline-3">
|
||||
<h3 id="org15246e5"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-orgbc75bdd" class="outline-3">
|
||||
<h3 id="orgbc75bdd"><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-org55f7d59" class="outline-3">
|
||||
<h3 id="org55f7d59"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org29e91af" class="outline-3">
|
||||
<h3 id="org29e91af"><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-orgea8e8de" class="outline-3">
|
||||
<h3 id="orgea8e8de"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-orga0901fc" class="outline-3">
|
||||
<h3 id="orga0901fc"><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-org2805553" class="outline-3">
|
||||
<h3 id="org2805553"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-orgee55fdd" class="outline-3">
|
||||
<h3 id="orgee55fdd"><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-orgb002860" class="outline-4">
|
||||
<h4 id="orgb002860"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-orgfb28424" class="outline-4">
|
||||
<h4 id="orgfb28424"><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-orgc458554" class="outline-4">
|
||||
<h4 id="orgc458554"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org141a8c3" class="outline-4">
|
||||
<h4 id="org141a8c3"><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-org72dc569" class="outline-4">
|
||||
<h4 id="org72dc569"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org6163a2f" class="outline-4">
|
||||
<h4 id="org6163a2f"><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-orge6c00dd" class="outline-4">
|
||||
<h4 id="orge6c00dd"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-orgc6f27ec" class="outline-4">
|
||||
<h4 id="orgc6f27ec"><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-org5f6605c" class="outline-4">
|
||||
<h4 id="org5f6605c"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org4e0aad0" class="outline-4">
|
||||
<h4 id="org4e0aad0"><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-orge07620a" class="outline-4">
|
||||
<h4 id="orge07620a"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-orgc68def3" class="outline-4">
|
||||
<h4 id="orgc68def3"><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-org6a64a79" class="outline-3">
|
||||
<h3 id="org6a64a79"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-orga275f71" class="outline-3">
|
||||
<h3 id="orga275f71"><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-org0086c15" class="outline-3">
|
||||
<h3 id="org0086c15"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-orgc660871" class="outline-3">
|
||||
<h3 id="orgc660871"><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-org4ecc27f" class="outline-4">
|
||||
<h4 id="org4ecc27f"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-orgbaccb05" class="outline-4">
|
||||
<h4 id="orgbaccb05"><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-org7edfa0f" class="outline-4">
|
||||
<h4 id="org7edfa0f"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org8fb8bdd" class="outline-4">
|
||||
<h4 id="org8fb8bdd"><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-org984c042" class="outline-4">
|
||||
<h4 id="org984c042"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-orgab89173" class="outline-4">
|
||||
<h4 id="orgab89173"><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-org5ba5493" class="outline-3">
|
||||
<h3 id="org5ba5493"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org310f497" class="outline-3">
|
||||
<h3 id="org310f497"><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-orgd077082" class="outline-3">
|
||||
<h3 id="orgd077082"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div id="outline-container-org3225c9f" class="outline-3">
|
||||
<h3 id="org3225c9f"><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-org6ece186" class="outline-2">
|
||||
<h2 id="org6ece186"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-orga6d286c" class="outline-2">
|
||||
<h2 id="orga6d286c"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orge1b14a5" class="outline-3">
|
||||
<h3 id="orge1b14a5"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-orgb2e56bd" class="outline-3">
|
||||
<h3 id="orgb2e56bd"><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="orgc1964a6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6a8c506" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1052,8 +1052,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org53eb51e" class="outline-3">
|
||||
<h3 id="org53eb51e"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-org9106e4d" class="outline-3">
|
||||
<h3 id="org9106e4d"><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="org8750ac2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org096605c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1248,8 +1248,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga839e15" class="outline-3">
|
||||
<h3 id="orga839e15"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org12f5590" class="outline-3">
|
||||
<h3 id="org12f5590"><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="org4258ea9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf9bd87f" 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-org17d21a7" class="outline-3">
|
||||
<h3 id="org17d21a7"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-orgdbc6481" class="outline-3">
|
||||
<h3 id="orgdbc6481"><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="org3f26f81" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc1444a4" 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-orgb08eb9c" class="outline-3">
|
||||
<h3 id="orgb08eb9c"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-org7c22a04" class="outline-3">
|
||||
<h3 id="org7c22a04"><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="org2764fa8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb8e538d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,13 +1703,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9316f25" class="outline-4">
|
||||
<h4 id="org9316f25"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-org20c93e7" class="outline-4">
|
||||
<h4 id="org20c93e7"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf69458d" class="outline-3">
|
||||
<h3 id="orgf69458d"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org440805a" class="outline-3">
|
||||
<h3 id="org440805a"><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-orga797502" class="outline-2">
|
||||
<h2 id="orga797502"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div id="outline-container-orgf572071" class="outline-2">
|
||||
<h2 id="orgf572071"><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: 2024-12-13 Fri 14:19</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 15:09</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>
|
||||
<!-- 2024-12-13 Fri 14:20 -->
|
||||
<!-- 2024-12-13 Fri 15:09 -->
|
||||
<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="#org81c6b0f">1. Context handling</a>
|
||||
<li><a href="#orgbb05625">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org00f4af9">1.1. Data structure</a></li>
|
||||
<li><a href="#orge3af73a">1.2. Creation</a></li>
|
||||
<li><a href="#org6514f38">1.3. Locking</a></li>
|
||||
<li><a href="#org01545cb">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org1e3dd5f">1.5. Destroy</a></li>
|
||||
<li><a href="#org73dd408">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc16297f">1.2. Creation</a></li>
|
||||
<li><a href="#org5ddcb9e">1.3. Locking</a></li>
|
||||
<li><a href="#org77b6a11">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgbd43772">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org81c6b0f" class="outline-2">
|
||||
<h2 id="org81c6b0f"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-orgbb05625" class="outline-2">
|
||||
<h2 id="orgbb05625"><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="org349b4cf"><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="orgbcd62d9"><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-org00f4af9" class="outline-3">
|
||||
<h3 id="org00f4af9"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org73dd408" class="outline-3">
|
||||
<h3 id="org73dd408"><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="#orge3af73a"><code>qmckl_context_create</code></a> <a href="#org1e3dd5f"><code>qmckl_context_destroy</code></a> and <a href="#org01545cb"><code>qmckl_context_copy</code></a>
|
||||
<a href="#orgc16297f"><code>qmckl_context_create</code></a> <a href="#orgbd43772"><code>qmckl_context_destroy</code></a> and <a href="#org77b6a11"><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-orge3af73a" class="outline-3">
|
||||
<h3 id="orge3af73a"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orgc16297f" class="outline-3">
|
||||
<h3 id="orgc16297f"><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-org6514f38" class="outline-3">
|
||||
<h3 id="org6514f38"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org5ddcb9e" class="outline-3">
|
||||
<h3 id="org5ddcb9e"><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-org01545cb" class="outline-3">
|
||||
<h3 id="org01545cb"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org77b6a11" class="outline-3">
|
||||
<h3 id="org77b6a11"><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-org1e3dd5f" class="outline-3">
|
||||
<h3 id="org1e3dd5f"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-orgbd43772" class="outline-3">
|
||||
<h3 id="orgbd43772"><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: 2024-12-13 Fri 14:20</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 15:09</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>
|
||||
<!-- 2024-12-13 Fri 14:20 -->
|
||||
<!-- 2024-12-13 Fri 15:09 -->
|
||||
<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="#org788cec5">1. Context</a>
|
||||
<li><a href="#org62e0068">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgcb69d07">1.1. Data structure</a></li>
|
||||
<li><a href="#org7ad237c">1.2. Access functions</a></li>
|
||||
<li><a href="#org7054522">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org22105ad">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orge60cc49">1.5. Test</a></li>
|
||||
<li><a href="#orgcb31f08">1.1. Data structure</a></li>
|
||||
<li><a href="#orgefda369">1.2. Access functions</a></li>
|
||||
<li><a href="#org7300ba7">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgecdd163">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org065deec">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgad9d669">2. Computation</a>
|
||||
<li><a href="#org7169089">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org95a3e24">2.1. Determinant matrix</a>
|
||||
<li><a href="#org1384c16">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org41f3db1">2.1.1. Get</a></li>
|
||||
<li><a href="#orge4233e1">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgccfe37a">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org095f96a">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgffd2fa5">2.1.5. Test</a></li>
|
||||
<li><a href="#orgd8f4be3">2.1.1. Get</a></li>
|
||||
<li><a href="#orge135382">2.1.2. Provide</a></li>
|
||||
<li><a href="#org92e7367">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org4cbb003">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org7b897a6">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd39978b">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org0d5e100">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgb6d3c06">2.2.1. Get</a></li>
|
||||
<li><a href="#org5e87bc4">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgfba8594">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgc90d5b6">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org2039afe">2.2.1. Get</a></li>
|
||||
<li><a href="#org0a765f6">2.2.2. Provide</a></li>
|
||||
<li><a href="#orga7a8715">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgc9a172c">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-org788cec5" class="outline-2">
|
||||
<h2 id="org788cec5"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org62e0068" class="outline-2">
|
||||
<h2 id="org62e0068"><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-orgcb69d07" class="outline-3">
|
||||
<h3 id="orgcb69d07"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgcb31f08" class="outline-3">
|
||||
<h3 id="orgcb31f08"><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-org7ad237c" class="outline-3">
|
||||
<h3 id="org7ad237c"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgefda369" class="outline-3">
|
||||
<h3 id="orgefda369"><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-org7054522" class="outline-3">
|
||||
<h3 id="org7054522"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org7300ba7" class="outline-3">
|
||||
<h3 id="org7300ba7"><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-org22105ad" class="outline-3">
|
||||
<h3 id="org22105ad"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-orgecdd163" class="outline-3">
|
||||
<h3 id="orgecdd163"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-orge60cc49" class="outline-3">
|
||||
<h3 id="orge60cc49"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org065deec" class="outline-3">
|
||||
<h3 id="org065deec"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgad9d669" class="outline-2">
|
||||
<h2 id="orgad9d669"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org7169089" class="outline-2">
|
||||
<h2 id="org7169089"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org95a3e24" class="outline-3">
|
||||
<h3 id="org95a3e24"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org1384c16" class="outline-3">
|
||||
<h3 id="org1384c16"><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-org41f3db1" class="outline-4">
|
||||
<h4 id="org41f3db1"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgd8f4be3" class="outline-4">
|
||||
<h4 id="orgd8f4be3"><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-orge4233e1" class="outline-4">
|
||||
<h4 id="orge4233e1"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orge135382" class="outline-4">
|
||||
<h4 id="orge135382"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgccfe37a" class="outline-4">
|
||||
<h4 id="orgccfe37a"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org92e7367" class="outline-4">
|
||||
<h4 id="org92e7367"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org6933baf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0c96c54" 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-org095f96a" class="outline-4">
|
||||
<h4 id="org095f96a"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org4cbb003" class="outline-4">
|
||||
<h4 id="org4cbb003"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org2a7c5b5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9cbb423" 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-orgffd2fa5" class="outline-4">
|
||||
<h4 id="orgffd2fa5"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org7b897a6" class="outline-4">
|
||||
<h4 id="org7b897a6"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd39978b" class="outline-3">
|
||||
<h3 id="orgd39978b"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org0d5e100" class="outline-3">
|
||||
<h3 id="org0d5e100"><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-orgb6d3c06" class="outline-4">
|
||||
<h4 id="orgb6d3c06"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org2039afe" class="outline-4">
|
||||
<h4 id="org2039afe"><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-org5e87bc4" class="outline-4">
|
||||
<h4 id="org5e87bc4"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org0a765f6" class="outline-4">
|
||||
<h4 id="org0a765f6"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfba8594" class="outline-4">
|
||||
<h4 id="orgfba8594"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orga7a8715" class="outline-4">
|
||||
<h4 id="orga7a8715"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org615cd59" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc6bcae7" 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-orgc90d5b6" class="outline-4">
|
||||
<h4 id="orgc90d5b6"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgc9a172c" class="outline-4">
|
||||
<h4 id="orgc9a172c"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org32581c0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc09f81e" 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: 2024-12-13 Fri 14:20</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 15:09</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>
|
||||
<!-- 2024-12-13 Fri 14:19 -->
|
||||
<!-- 2024-12-13 Fri 15:09 -->
|
||||
<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="#orged70682">1. Squared distance</a>
|
||||
<li><a href="#org3542877">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org293d1a2">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org57e2b7b">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgfc35c9f">1.1.1. Performance</a></li>
|
||||
<li><a href="#orgef805ba">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgab2e26f">2. Distance</a>
|
||||
<li><a href="#org0a4cc2c">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgb1b8a47">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org1fc9a5c">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgc07c153">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb0ee4b5">2.1.2. C header</a></li>
|
||||
<li><a href="#org63e1b0e">2.1.3. Source</a></li>
|
||||
<li><a href="#orgc31fa76">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgd6e8a64">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb5b714f">2.1.2. C header</a></li>
|
||||
<li><a href="#orge078be3">2.1.3. Source</a></li>
|
||||
<li><a href="#orge47d661">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org698ae87">3. Rescaled Distance</a>
|
||||
<li><a href="#orgedcecc5">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org6e2dfde">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org1dc263b">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org638e4cf">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org723bb1f">3.1.2. C header</a></li>
|
||||
<li><a href="#orgb7c310f">3.1.3. Source</a></li>
|
||||
<li><a href="#org0bd353a">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgc0b8bfe">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org032f67b">3.1.2. C header</a></li>
|
||||
<li><a href="#org814ba0f">3.1.3. Source</a></li>
|
||||
<li><a href="#org7e7a6c7">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfcd354f">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org707ab36">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgab6cc01">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
<li><a href="#org95a5f8a">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged70682" class="outline-2">
|
||||
<h2 id="orged70682"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org3542877" class="outline-2">
|
||||
<h2 id="org3542877"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org293d1a2" class="outline-3">
|
||||
<h3 id="org293d1a2"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org57e2b7b" class="outline-3">
|
||||
<h3 id="org57e2b7b"><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="org9dbb599" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org442b4cb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -678,8 +678,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc35c9f" class="outline-4">
|
||||
<h4 id="orgfc35c9f"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-orgef805ba" class="outline-4">
|
||||
<h4 id="orgef805ba"><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
|
||||
@ -689,12 +689,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgab2e26f" class="outline-2">
|
||||
<h2 id="orgab2e26f"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org0a4cc2c" class="outline-2">
|
||||
<h2 id="org0a4cc2c"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgb1b8a47" class="outline-3">
|
||||
<h3 id="orgb1b8a47"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org1fc9a5c" class="outline-3">
|
||||
<h3 id="org1fc9a5c"><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
|
||||
@ -712,7 +712,7 @@ 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="orga29f225" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org536bc67" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -813,8 +813,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc07c153" class="outline-4">
|
||||
<h4 id="orgc07c153"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgd6e8a64" class="outline-4">
|
||||
<h4 id="orgd6e8a64"><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>
|
||||
@ -832,8 +832,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb0ee4b5" class="outline-4">
|
||||
<h4 id="orgb0ee4b5"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgb5b714f" class="outline-4">
|
||||
<h4 id="orgb5b714f"><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> (
|
||||
@ -853,8 +853,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org63e1b0e" class="outline-4">
|
||||
<h4 id="org63e1b0e"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orge078be3" class="outline-4">
|
||||
<h4 id="orge078be3"><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>
|
||||
@ -1004,8 +1004,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc31fa76" class="outline-4">
|
||||
<h4 id="orgc31fa76"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orge47d661" class="outline-4">
|
||||
<h4 id="orge47d661"><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.
|
||||
@ -1015,12 +1015,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org698ae87" class="outline-2">
|
||||
<h2 id="org698ae87"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-orgedcecc5" class="outline-2">
|
||||
<h2 id="orgedcecc5"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org6e2dfde" class="outline-3">
|
||||
<h3 id="org6e2dfde"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org1dc263b" class="outline-3">
|
||||
<h3 id="org1dc263b"><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
|
||||
@ -1038,7 +1038,7 @@ 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="org4194a88" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga2cd38f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1146,8 +1146,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org638e4cf" class="outline-4">
|
||||
<h4 id="org638e4cf"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgc0b8bfe" class="outline-4">
|
||||
<h4 id="orgc0b8bfe"><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>
|
||||
@ -1165,8 +1165,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org723bb1f" class="outline-4">
|
||||
<h4 id="org723bb1f"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org032f67b" class="outline-4">
|
||||
<h4 id="org032f67b"><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> (
|
||||
@ -1187,8 +1187,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb7c310f" class="outline-4">
|
||||
<h4 id="orgb7c310f"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org814ba0f" class="outline-4">
|
||||
<h4 id="org814ba0f"><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>
|
||||
@ -1341,8 +1341,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0bd353a" class="outline-4">
|
||||
<h4 id="org0bd353a"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org7e7a6c7" class="outline-4">
|
||||
<h4 id="org7e7a6c7"><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.
|
||||
@ -1351,12 +1351,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgfcd354f" class="outline-2">
|
||||
<h2 id="orgfcd354f"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org707ab36" class="outline-2">
|
||||
<h2 id="org707ab36"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgab6cc01" class="outline-3">
|
||||
<h3 id="orgab6cc01"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div id="outline-container-org95a5f8a" class="outline-3">
|
||||
<h3 id="org95a5f8a"><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
|
||||
@ -1411,7 +1411,7 @@ 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="orge3ca457" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org617f712" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1731,7 +1731,7 @@ 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: 2024-12-13 Fri 14:19</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 15:09</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>
|
||||
<!-- 2024-12-13 Fri 14:19 -->
|
||||
<!-- 2024-12-13 Fri 15:08 -->
|
||||
<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="#org90a5439">1. Context</a>
|
||||
<li><a href="#orgbf2bc69">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org6a1a8de">1.1. Data structure</a></li>
|
||||
<li><a href="#org398d86a">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org1de1102">1.3. Access functions</a>
|
||||
<li><a href="#org936800e">1.1. Data structure</a></li>
|
||||
<li><a href="#orgcecd964">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org7aad39a">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org6870883">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orga534652">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orga2abdbe">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#org4ba1397">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orgb6cbb45">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org869364a">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga2a8dc3">1.4. Test</a></li>
|
||||
<li><a href="#org6a1bf88">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaac3a94">2. Computation</a>
|
||||
<li><a href="#orgf327f78">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgd931758">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orgf1b8ea7">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgd8bdd1a">2.1.1. Get</a></li>
|
||||
<li><a href="#org7c349fe">2.1.2. Compute</a></li>
|
||||
<li><a href="#org639d0f5">2.1.3. Test</a></li>
|
||||
<li><a href="#orgeb6a516">2.1.1. Get</a></li>
|
||||
<li><a href="#org92d61fd">2.1.2. Compute</a></li>
|
||||
<li><a href="#org12f05b8">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1618060">2.2. Electron-electron potential</a>
|
||||
<li><a href="#org250295d">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org9c18866">2.2.1. Get</a></li>
|
||||
<li><a href="#org40ab5fc">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgf155aed">2.2.3. Test</a></li>
|
||||
<li><a href="#orge2942d9">2.2.1. Get</a></li>
|
||||
<li><a href="#org95c2077">2.2.2. Compute</a></li>
|
||||
<li><a href="#org0845789">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org19e929c">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#orgfd71b9a">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org96fab61">2.3.1. Get</a></li>
|
||||
<li><a href="#orgd6fe293">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgf4739d4">2.3.3. Test</a></li>
|
||||
<li><a href="#org89f9fb8">2.3.1. Get</a></li>
|
||||
<li><a href="#orgf7b627a">2.3.2. Compute</a></li>
|
||||
<li><a href="#org374aa59">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3d1cb93">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#org7531e26">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org74b3385">2.4.1. Get</a></li>
|
||||
<li><a href="#org7dd287c">2.4.2. Compute</a></li>
|
||||
<li><a href="#org6af7aa6">2.4.3. Test</a></li>
|
||||
<li><a href="#org873fba3">2.4.1. Get</a></li>
|
||||
<li><a href="#org8416a33">2.4.2. Compute</a></li>
|
||||
<li><a href="#orga909f2d">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8696da1">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#orgf0461e0">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org90a5439" class="outline-2">
|
||||
<h2 id="org90a5439"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgbf2bc69" class="outline-2">
|
||||
<h2 id="orgbf2bc69"><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-org6a1a8de" class="outline-3">
|
||||
<h3 id="org6a1a8de"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org936800e" class="outline-3">
|
||||
<h3 id="org936800e"><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-org398d86a" class="outline-3">
|
||||
<h3 id="org398d86a"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgcecd964" class="outline-3">
|
||||
<h3 id="orgcecd964"><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-org1de1102" class="outline-3">
|
||||
<h3 id="org1de1102"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org7aad39a" class="outline-3">
|
||||
<h3 id="org7aad39a"><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-org6870883" class="outline-4">
|
||||
<h4 id="org6870883"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org4ba1397" class="outline-4">
|
||||
<h4 id="org4ba1397"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga534652" class="outline-4">
|
||||
<h4 id="orga534652"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-orgb6cbb45" class="outline-4">
|
||||
<h4 id="orgb6cbb45"><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-orga2abdbe" class="outline-4">
|
||||
<h4 id="orga2abdbe"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org869364a" class="outline-4">
|
||||
<h4 id="org869364a"><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-orga2a8dc3" class="outline-3">
|
||||
<h3 id="orga2a8dc3"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org6a1bf88" class="outline-3">
|
||||
<h3 id="org6a1bf88"><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-orgaac3a94" class="outline-2">
|
||||
<h2 id="orgaac3a94"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgf327f78" class="outline-2">
|
||||
<h2 id="orgf327f78"><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-orgd931758" class="outline-3">
|
||||
<h3 id="orgd931758"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orgf1b8ea7" class="outline-3">
|
||||
<h3 id="orgf1b8ea7"><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-orgd8bdd1a" class="outline-4">
|
||||
<h4 id="orgd8bdd1a"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgeb6a516" class="outline-4">
|
||||
<h4 id="orgeb6a516"><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>
|
||||
@ -887,10 +887,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7c349fe" class="outline-4">
|
||||
<h4 id="org7c349fe"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org92d61fd" class="outline-4">
|
||||
<h4 id="org92d61fd"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org76265d7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org72f8ba9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -995,8 +995,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org639d0f5" class="outline-4">
|
||||
<h4 id="org639d0f5"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org12f05b8" class="outline-4">
|
||||
<h4 id="org12f05b8"><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>));
|
||||
@ -1030,8 +1030,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance, walk_num * elec_num *
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1618060" class="outline-3">
|
||||
<h3 id="org1618060"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org250295d" class="outline-3">
|
||||
<h3 id="org250295d"><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
|
||||
@ -1049,8 +1049,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c18866" class="outline-4">
|
||||
<h4 id="org9c18866"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orge2942d9" class="outline-4">
|
||||
<h4 id="orge2942d9"><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>);
|
||||
@ -1059,10 +1059,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org40ab5fc" class="outline-4">
|
||||
<h4 id="org40ab5fc"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org95c2077" class="outline-4">
|
||||
<h4 id="org95c2077"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgd34d2d8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb5cbe9c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1178,8 +1178,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf155aed" class="outline-4">
|
||||
<h4 id="orgf155aed"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org0845789" class="outline-4">
|
||||
<h4 id="org0845789"><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];
|
||||
@ -1191,12 +1191,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org19e929c" class="outline-3">
|
||||
<h3 id="org19e929c"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-orgfd71b9a" class="outline-3">
|
||||
<h3 id="orgfd71b9a"><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-org96fab61" class="outline-4">
|
||||
<h4 id="org96fab61"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org89f9fb8" class="outline-4">
|
||||
<h4 id="org89f9fb8"><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>);
|
||||
@ -1205,10 +1205,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd6fe293" class="outline-4">
|
||||
<h4 id="orgd6fe293"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf7b627a" class="outline-4">
|
||||
<h4 id="orgf7b627a"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org4c6b242" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org649ef4b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1315,8 +1315,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf4739d4" class="outline-4">
|
||||
<h4 id="orgf4739d4"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org374aa59" class="outline-4">
|
||||
<h4 id="org374aa59"><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">
|
||||
@ -1364,8 +1364,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d1cb93" class="outline-3">
|
||||
<h3 id="org3d1cb93"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org7531e26" class="outline-3">
|
||||
<h3 id="org7531e26"><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
|
||||
@ -1383,8 +1383,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org74b3385" class="outline-4">
|
||||
<h4 id="org74b3385"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org873fba3" class="outline-4">
|
||||
<h4 id="org873fba3"><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>);
|
||||
@ -1393,10 +1393,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7dd287c" class="outline-4">
|
||||
<h4 id="org7dd287c"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org8416a33" class="outline-4">
|
||||
<h4 id="org8416a33"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="orgca0b8da" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge29ec6d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1530,8 +1530,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6af7aa6" class="outline-4">
|
||||
<h4 id="org6af7aa6"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orga909f2d" class="outline-4">
|
||||
<h4 id="orga909f2d"><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];
|
||||
@ -1544,14 +1544,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8696da1" class="outline-3">
|
||||
<h3 id="org8696da1"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-orgf0461e0" class="outline-3">
|
||||
<h3 id="orgf0461e0"><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: 2024-12-13 Fri 14:19</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 15:08</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>
|
||||
<!-- 2024-12-13 Fri 14:19 -->
|
||||
<!-- 2024-12-13 Fri 15:08 -->
|
||||
<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="#orgb8e7717">-</a></li>
|
||||
<li><a href="#org4bde967">1. Decoding errors</a></li>
|
||||
<li><a href="#org61efbab">2. Data structure in context</a></li>
|
||||
<li><a href="#org08bab1c">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org5997f03">4. Get the error</a></li>
|
||||
<li><a href="#orgb847999">5. Failing</a></li>
|
||||
<li><a href="#org9dbcfdb">6. Last error</a>
|
||||
<li><a href="#org23c5215">-</a></li>
|
||||
<li><a href="#orgda64ef4">1. Decoding errors</a></li>
|
||||
<li><a href="#orga4637bb">2. Data structure in context</a></li>
|
||||
<li><a href="#org9b5be18">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org64ecdfc">4. Get the error</a></li>
|
||||
<li><a href="#org4c06a6b">5. Failing</a></li>
|
||||
<li><a href="#org7d38b23">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#org8ec3f9d">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org6d1a5bc">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2118c1f">7. Helper functions for debugging</a>
|
||||
<li><a href="#orgf316c49">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#orgb0ffd31">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#org8da19cd">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb8e7717" class="outline-2">
|
||||
<h2 id="orgb8e7717">-</h2>
|
||||
<div class="outline-text-2" id="text-orgb8e7717">
|
||||
<div id="outline-container-org23c5215" class="outline-2">
|
||||
<h2 id="org23c5215">-</h2>
|
||||
<div class="outline-text-2" id="text-org23c5215">
|
||||
<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="org80c655d"><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="org983057c"><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="org640c0f8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2b3ddcd" 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-org4bde967" class="outline-2">
|
||||
<h2 id="org4bde967"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-orgda64ef4" class="outline-2">
|
||||
<h2 id="orgda64ef4"><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-org61efbab" class="outline-2">
|
||||
<h2 id="org61efbab"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orga4637bb" class="outline-2">
|
||||
<h2 id="orga4637bb"><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-org08bab1c" class="outline-2">
|
||||
<h2 id="org08bab1c"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org9b5be18" class="outline-2">
|
||||
<h2 id="org9b5be18"><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-org5997f03" class="outline-2">
|
||||
<h2 id="org5997f03"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org64ecdfc" class="outline-2">
|
||||
<h2 id="org64ecdfc"><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-orgb847999" class="outline-2">
|
||||
<h2 id="orgb847999"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org4c06a6b" class="outline-2">
|
||||
<h2 id="org4c06a6b"><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-org9dbcfdb" class="outline-2">
|
||||
<h2 id="org9dbcfdb"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-org7d38b23" class="outline-2">
|
||||
<h2 id="org7d38b23"><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-org8ec3f9d" class="outline-3">
|
||||
<h3 id="org8ec3f9d"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org6d1a5bc" class="outline-3">
|
||||
<h3 id="org6d1a5bc"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2118c1f" class="outline-2">
|
||||
<h2 id="org2118c1f"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-orgf316c49" class="outline-2">
|
||||
<h2 id="orgf316c49"><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-orgb0ffd31" class="outline-3">
|
||||
<h3 id="orgb0ffd31"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org8da19cd" class="outline-3">
|
||||
<h3 id="org8da19cd"><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: 2024-12-13 Fri 14:19</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 15:08</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>
|
||||
<!-- 2024-12-13 Fri 14:20 -->
|
||||
<!-- 2024-12-13 Fri 15:09 -->
|
||||
<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="#org42c073f">1. Overlap matrix in the MO basis</a>
|
||||
<li><a href="#orge7918d6">1. Overlap matrix in the MO basis</a>
|
||||
<ul>
|
||||
<li><a href="#orgbaec1aa">1.1. Python</a></li>
|
||||
<li><a href="#org68fcc16">1.2. C</a></li>
|
||||
<li><a href="#org1df8c4b">1.3. Fortran</a></li>
|
||||
<li><a href="#orgdfc06a8">1.1. Python</a></li>
|
||||
<li><a href="#org82c469e">1.2. C</a></li>
|
||||
<li><a href="#org05230e4">1.3. Fortran</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4a5e3a3">2. Fortran</a>
|
||||
<li><a href="#orgc6165e9">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org9a52e0d">2.1. Checking errors</a></li>
|
||||
<li><a href="#orgb7fa9b2">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#orgfc7970a">2.1. Checking errors</a></li>
|
||||
<li><a href="#org1e87e70">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org42c073f" class="outline-2">
|
||||
<h2 id="org42c073f"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||
<div id="outline-container-orge7918d6" class="outline-2">
|
||||
<h2 id="orge7918d6"><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-orgbaec1aa" class="outline-3">
|
||||
<h3 id="orgbaec1aa"><span class="section-number-3">1.1</span> Python</h3>
|
||||
<div id="outline-container-orgdfc06a8" class="outline-3">
|
||||
<h3 id="orgdfc06a8"><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-org68fcc16" class="outline-3">
|
||||
<h3 id="org68fcc16"><span class="section-number-3">1.2</span> C</h3>
|
||||
<div id="outline-container-org82c469e" class="outline-3">
|
||||
<h3 id="org82c469e"><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-org1df8c4b" class="outline-3">
|
||||
<h3 id="org1df8c4b"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||
<div id="outline-container-org05230e4" class="outline-3">
|
||||
<h3 id="org05230e4"><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-org4a5e3a3" class="outline-2">
|
||||
<h2 id="org4a5e3a3"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-orgc6165e9" class="outline-2">
|
||||
<h2 id="orgc6165e9"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org9a52e0d" class="outline-3">
|
||||
<h3 id="org9a52e0d"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-orgfc7970a" class="outline-3">
|
||||
<h3 id="orgfc7970a"><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="org5c95c88"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="org8d83146"><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-orgb7fa9b2" class="outline-3">
|
||||
<h3 id="orgb7fa9b2"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org1e87e70" class="outline-3">
|
||||
<h3 id="org1e87e70"><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: 2024-12-13 Fri 14:20</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 15:09</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>
|
||||
<!-- 2024-12-13 Fri 14:19 -->
|
||||
<!-- 2024-12-13 Fri 15:08 -->
|
||||
<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="#org37fcb74">1. Context</a>
|
||||
<li><a href="#org76ad78e">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgbda5244">1.1. Data structure</a></li>
|
||||
<li><a href="#orgefc7121">1.2. Access functions</a></li>
|
||||
<li><a href="#org01a7736">1.1. Data structure</a></li>
|
||||
<li><a href="#org6875ab1">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge4c9db5">2. Computation</a>
|
||||
<li><a href="#orgab1e6f6">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org3c67907">2.1. Kinetic energy</a>
|
||||
<li><a href="#orgc9b3f30">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgaa629cd">2.1.1. Get</a></li>
|
||||
<li><a href="#org23a541f">2.1.2. Provide</a></li>
|
||||
<li><a href="#org37832cb">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org8bd90d2">2.1.4. Test</a></li>
|
||||
<li><a href="#org4a7fb49">2.1.1. Get</a></li>
|
||||
<li><a href="#org98a7f09">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgfd18286">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org88c37d5">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org38e7a4e">2.2. Potential energy</a>
|
||||
<li><a href="#orgf96f579">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org592c99f">2.2.1. Get</a></li>
|
||||
<li><a href="#org5b13e51">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgd1a7bed">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgaee755d">2.2.4. Test</a></li>
|
||||
<li><a href="#orgf025dcc">2.2.1. Get</a></li>
|
||||
<li><a href="#org57555e4">2.2.2. Provide</a></li>
|
||||
<li><a href="#org3c0141b">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org22ffb63">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf1424e9">2.3. Local energy</a>
|
||||
<li><a href="#org530d86b">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org78cf64e">2.3.1. Get</a></li>
|
||||
<li><a href="#orgf37276c">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgad32191">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org0d989b8">2.3.4. Test</a></li>
|
||||
<li><a href="#org34fcc96">2.3.1. Get</a></li>
|
||||
<li><a href="#org2bbffb5">2.3.2. Provide</a></li>
|
||||
<li><a href="#org88644a7">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org2880423">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5c3051b">2.4. Drift vector</a>
|
||||
<li><a href="#org96fbba8">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org3feccf0">2.4.1. Get</a></li>
|
||||
<li><a href="#orgcda1f06">2.4.2. Provide</a></li>
|
||||
<li><a href="#org500a3d2">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org2993893">2.4.4. Test</a></li>
|
||||
<li><a href="#orgfdafde4">2.4.1. Get</a></li>
|
||||
<li><a href="#orgbf75319">2.4.2. Provide</a></li>
|
||||
<li><a href="#org1457071">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org5c25afa">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-org37fcb74" class="outline-2">
|
||||
<h2 id="org37fcb74"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org76ad78e" class="outline-2">
|
||||
<h2 id="org76ad78e"><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-orgbda5244" class="outline-3">
|
||||
<h3 id="orgbda5244"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org01a7736" class="outline-3">
|
||||
<h3 id="org01a7736"><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-orgefc7121" class="outline-3">
|
||||
<h3 id="orgefc7121"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org6875ab1" class="outline-3">
|
||||
<h3 id="org6875ab1"><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-orge4c9db5" class="outline-2">
|
||||
<h2 id="orge4c9db5"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgab1e6f6" class="outline-2">
|
||||
<h2 id="orgab1e6f6"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org3c67907" class="outline-3">
|
||||
<h3 id="org3c67907"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-orgc9b3f30" class="outline-3">
|
||||
<h3 id="orgc9b3f30"><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-orgaa629cd" class="outline-4">
|
||||
<h4 id="orgaa629cd"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org4a7fb49" class="outline-4">
|
||||
<h4 id="org4a7fb49"><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-org23a541f" class="outline-4">
|
||||
<h4 id="org23a541f"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org98a7f09" class="outline-4">
|
||||
<h4 id="org98a7f09"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org37832cb" class="outline-4">
|
||||
<h4 id="org37832cb"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-orgfd18286" class="outline-4">
|
||||
<h4 id="orgfd18286"><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="org152d51c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6ba2133" 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-org8bd90d2" class="outline-4">
|
||||
<h4 id="org8bd90d2"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org88c37d5" class="outline-4">
|
||||
<h4 id="org88c37d5"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org38e7a4e" class="outline-3">
|
||||
<h3 id="org38e7a4e"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-orgf96f579" class="outline-3">
|
||||
<h3 id="orgf96f579"><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-org592c99f" class="outline-4">
|
||||
<h4 id="org592c99f"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgf025dcc" class="outline-4">
|
||||
<h4 id="orgf025dcc"><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-org5b13e51" class="outline-4">
|
||||
<h4 id="org5b13e51"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org57555e4" class="outline-4">
|
||||
<h4 id="org57555e4"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd1a7bed" class="outline-4">
|
||||
<h4 id="orgd1a7bed"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org3c0141b" class="outline-4">
|
||||
<h4 id="org3c0141b"><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="orgfcc8890" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org29d4af8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaee755d" class="outline-4">
|
||||
<h4 id="orgaee755d"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org22ffb63" class="outline-4">
|
||||
<h4 id="org22ffb63"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf1424e9" class="outline-3">
|
||||
<h3 id="orgf1424e9"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org530d86b" class="outline-3">
|
||||
<h3 id="org530d86b"><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-org78cf64e" class="outline-4">
|
||||
<h4 id="org78cf64e"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org34fcc96" class="outline-4">
|
||||
<h4 id="org34fcc96"><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-orgf37276c" class="outline-4">
|
||||
<h4 id="orgf37276c"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org2bbffb5" class="outline-4">
|
||||
<h4 id="org2bbffb5"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad32191" class="outline-4">
|
||||
<h4 id="orgad32191"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org88644a7" class="outline-4">
|
||||
<h4 id="org88644a7"><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="org57c1d4a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org628dd3c" 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-org0d989b8" class="outline-4">
|
||||
<h4 id="org0d989b8"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org2880423" class="outline-4">
|
||||
<h4 id="org2880423"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org5c3051b" class="outline-3">
|
||||
<h3 id="org5c3051b"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org96fbba8" class="outline-3">
|
||||
<h3 id="org96fbba8"><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-org3feccf0" class="outline-4">
|
||||
<h4 id="org3feccf0"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgfdafde4" class="outline-4">
|
||||
<h4 id="orgfdafde4"><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-orgcda1f06" class="outline-4">
|
||||
<h4 id="orgcda1f06"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orgbf75319" class="outline-4">
|
||||
<h4 id="orgbf75319"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org500a3d2" class="outline-4">
|
||||
<h4 id="org500a3d2"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org1457071" class="outline-4">
|
||||
<h4 id="org1457071"><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="orge9c763a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org04eddfa" 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-org2993893" class="outline-4">
|
||||
<h4 id="org2993893"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org5c25afa" class="outline-4">
|
||||
<h4 id="org5c25afa"><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: 2024-12-13 Fri 14:19</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 15:08</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>
|
||||
<!-- 2024-12-13 Fri 14:20 -->
|
||||
<!-- 2024-12-13 Fri 15:09 -->
|
||||
<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="#orgebca116">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org7bfd054">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org4b036e0">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org44e3a88">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#org94a1d05">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org57123a0">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org08aa746">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org440142e">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgebca116" class="outline-2">
|
||||
<h2 id="orgebca116"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org94a1d05" class="outline-2">
|
||||
<h2 id="org94a1d05"><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-org7bfd054" class="outline-2">
|
||||
<h2 id="org7bfd054"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org57123a0" class="outline-2">
|
||||
<h2 id="org57123a0"><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-org4b036e0" class="outline-2">
|
||||
<h2 id="org4b036e0"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org08aa746" class="outline-2">
|
||||
<h2 id="org08aa746"><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-org44e3a88" class="outline-2">
|
||||
<h2 id="org44e3a88"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-org440142e" class="outline-2">
|
||||
<h2 id="org440142e"><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: 2024-12-13 Fri 14:20</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 15:09</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>
|
||||
<!-- 2024-12-13 Fri 14:19 -->
|
||||
<!-- 2024-12-13 Fri 15:09 -->
|
||||
<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="#orgf3b5f1d">1. Context</a>
|
||||
<li><a href="#org4552064">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org6cf3889">1.1. Data structure</a></li>
|
||||
<li><a href="#org89e0d37">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org9500b04">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#orga4361f0">1.4. Access functions</a>
|
||||
<li><a href="#orgac0c30b">1.1. Data structure</a></li>
|
||||
<li><a href="#org1d4a2d9">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgcbb79df">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#orgc5b5159">1.4. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org4b7e767">1.4.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org7c503cf">1.4.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga69d330">1.5. Update</a>
|
||||
<li><a href="#org179760c">1.5. Update</a>
|
||||
<ul>
|
||||
<li><a href="#orgfbbe173">1.5.1. Fortran interface</a></li>
|
||||
<li><a href="#org60a963e">1.5.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6d4c744">2. Computation</a>
|
||||
<li><a href="#org195a40a">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgb4483df">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#orgf800243">2.2. Computation of MOs: values only</a>
|
||||
<li><a href="#orgd096c2c">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#orgb39676d">2.2. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgb3e611e">2.2.1. Get</a></li>
|
||||
<li><a href="#orgb054c2a">2.2.2. Provide</a></li>
|
||||
<li><a href="#org55705e4">2.2.3. Compute</a></li>
|
||||
<li><a href="#org5d9a037">2.2.4. HPC version</a>
|
||||
<li><a href="#orge2c5fd6">2.2.1. Get</a></li>
|
||||
<li><a href="#orgbb2cebc">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgdd4ab50">2.2.3. Compute</a></li>
|
||||
<li><a href="#org90f5678">2.2.4. HPC version</a>
|
||||
<ul>
|
||||
<li><a href="#orgc8897d9">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#orga53ae01">2.2.4.2. Double-precision</a></li>
|
||||
<li><a href="#org26e1450">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#orga28b0f2">2.2.4.2. Double-precision</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5067ff2">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#orgd8f94a4">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgc66986c">2.3.1. Get</a></li>
|
||||
<li><a href="#org83f6511">2.3.2. Provide</a></li>
|
||||
<li><a href="#org8fe9334">2.3.3. Compute</a></li>
|
||||
<li><a href="#org8321d06">2.3.1. Get</a></li>
|
||||
<li><a href="#orgfc017af">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgf72eefd">2.3.3. Compute</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9a30a7d">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<li><a href="#org88ba43f">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orga1d8ca5">2.4.1. Compute</a></li>
|
||||
<li><a href="#org8938076">2.4.2. HPC version</a></li>
|
||||
<li><a href="#orgf36357d">2.4.1. Compute</a></li>
|
||||
<li><a href="#org347128b">2.4.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf128529">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org74ebe5a">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org35dc931">2.5.1. Compute</a></li>
|
||||
<li><a href="#org0ccf942">2.5.2. HPC version</a></li>
|
||||
<li><a href="#org3a88091">2.5.1. Compute</a></li>
|
||||
<li><a href="#org3f0c811">2.5.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org971ddc9">2.6. Rescaling of MO coefficients</a>
|
||||
<li><a href="#org0076ad7">2.6. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#orgf9c4f43">2.6.1. Fortran interface</a></li>
|
||||
<li><a href="#orgfd5508f">2.6.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org80fc85a">2.7. Test</a></li>
|
||||
<li><a href="#org3a18473">2.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf3b5f1d" class="outline-2">
|
||||
<h2 id="orgf3b5f1d"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org4552064" class="outline-2">
|
||||
<h2 id="org4552064"><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-org6cf3889" class="outline-3">
|
||||
<h3 id="org6cf3889"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgac0c30b" class="outline-3">
|
||||
<h3 id="orgac0c30b"><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-org89e0d37" class="outline-3">
|
||||
<h3 id="org89e0d37"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org1d4a2d9" class="outline-3">
|
||||
<h3 id="org1d4a2d9"><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-org9500b04" class="outline-3">
|
||||
<h3 id="org9500b04"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div id="outline-container-orgcbb79df" class="outline-3">
|
||||
<h3 id="orgcbb79df"><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-orga4361f0" class="outline-3">
|
||||
<h3 id="orga4361f0"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div id="outline-container-orgc5b5159" class="outline-3">
|
||||
<h3 id="orgc5b5159"><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-org4b7e767" class="outline-4">
|
||||
<h4 id="org4b7e767"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org7c503cf" class="outline-4">
|
||||
<h4 id="org7c503cf"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga69d330" class="outline-3">
|
||||
<h3 id="orga69d330"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div id="outline-container-org179760c" class="outline-3">
|
||||
<h3 id="org179760c"><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-orgfbbe173" class="outline-4">
|
||||
<h4 id="orgfbbe173"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org60a963e" class="outline-4">
|
||||
<h4 id="org60a963e"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6d4c744" class="outline-2">
|
||||
<h2 id="org6d4c744"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org195a40a" class="outline-2">
|
||||
<h2 id="org195a40a"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgb4483df" class="outline-3">
|
||||
<h3 id="orgb4483df"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
<div id="outline-container-orgd096c2c" class="outline-3">
|
||||
<h3 id="orgd096c2c"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-orgf800243" class="outline-3">
|
||||
<h3 id="orgf800243"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-orgb39676d" class="outline-3">
|
||||
<h3 id="orgb39676d"><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-orgb3e611e" class="outline-4">
|
||||
<h4 id="orgb3e611e"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orge2c5fd6" class="outline-4">
|
||||
<h4 id="orge2c5fd6"><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-orgb054c2a" class="outline-4">
|
||||
<h4 id="orgb054c2a"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgbb2cebc" class="outline-4">
|
||||
<h4 id="orgbb2cebc"><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-org55705e4" class="outline-4">
|
||||
<h4 id="org55705e4"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-orgdd4ab50" class="outline-4">
|
||||
<h4 id="orgdd4ab50"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org08c4ba1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org157ab9a" 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-org5d9a037" class="outline-4">
|
||||
<h4 id="org5d9a037"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org90f5678" class="outline-4">
|
||||
<h4 id="org90f5678"><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-orgc8897d9" class="outline-5">
|
||||
<h5 id="orgc8897d9"><span class="section-number-5">2.2.4.1</span> Single-precision</h5>
|
||||
<div id="outline-container-org26e1450" class="outline-5">
|
||||
<h5 id="org26e1450"><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-orga53ae01" class="outline-5">
|
||||
<h5 id="orga53ae01"><span class="section-number-5">2.2.4.2</span> Double-precision</h5>
|
||||
<div id="outline-container-orga28b0f2" class="outline-5">
|
||||
<h5 id="orga28b0f2"><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-org5067ff2" class="outline-3">
|
||||
<h3 id="org5067ff2"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-orgd8f94a4" class="outline-3">
|
||||
<h3 id="orgd8f94a4"><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-orgc66986c" class="outline-4">
|
||||
<h4 id="orgc66986c"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org8321d06" class="outline-4">
|
||||
<h4 id="org8321d06"><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-org83f6511" class="outline-4">
|
||||
<h4 id="org83f6511"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgfc017af" class="outline-4">
|
||||
<h4 id="orgfc017af"><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-org8fe9334" class="outline-4">
|
||||
<h4 id="org8fe9334"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div id="outline-container-orgf72eefd" class="outline-4">
|
||||
<h4 id="orgf72eefd"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="org6a4e155" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7ca8a06" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1473,14 +1473,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9a30a7d" class="outline-3">
|
||||
<h3 id="org9a30a7d"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div id="outline-container-org88ba43f" class="outline-3">
|
||||
<h3 id="org88ba43f"><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-orga1d8ca5" class="outline-4">
|
||||
<h4 id="orga1d8ca5"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div id="outline-container-orgf36357d" class="outline-4">
|
||||
<h4 id="orgf36357d"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<table id="orgec1b9e6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4f2e093" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1719,8 +1719,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8938076" class="outline-4">
|
||||
<h4 id="org8938076"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div id="outline-container-org347128b" class="outline-4">
|
||||
<h4 id="org347128b"><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
|
||||
@ -1858,14 +1858,14 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf128529" class="outline-3">
|
||||
<h3 id="orgf128529"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org74ebe5a" class="outline-3">
|
||||
<h3 id="org74ebe5a"><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-org35dc931" class="outline-4">
|
||||
<h4 id="org35dc931"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div id="outline-container-org3a88091" class="outline-4">
|
||||
<h4 id="org3a88091"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<table id="org1ece4b3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbba5ff6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2165,8 +2165,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0ccf942" class="outline-4">
|
||||
<h4 id="org0ccf942"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div id="outline-container-org3f0c811" class="outline-4">
|
||||
<h4 id="org3f0c811"><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
|
||||
@ -2365,8 +2365,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org971ddc9" class="outline-3">
|
||||
<h3 id="org971ddc9"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-org0076ad7" class="outline-3">
|
||||
<h3 id="org0076ad7"><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
|
||||
@ -2383,19 +2383,19 @@ correct range.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf9c4f43" class="outline-4">
|
||||
<h4 id="orgf9c4f43"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgfd5508f" class="outline-4">
|
||||
<h4 id="orgfd5508f"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org80fc85a" class="outline-3">
|
||||
<h3 id="org80fc85a"><span class="section-number-3">2.7</span> Test</h3>
|
||||
<div id="outline-container-org3a18473" class="outline-3">
|
||||
<h3 id="org3a18473"><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: 2024-12-13 Fri 14:19</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 15:09</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>
|
||||
<!-- 2024-12-13 Fri 14:19 -->
|
||||
<!-- 2024-12-13 Fri 15:09 -->
|
||||
<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="#org89fa178">1. Context</a>
|
||||
<li><a href="#orgeb2a136">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org334ed4a">1.1. Data structure</a></li>
|
||||
<li><a href="#org9cb4ce4">1.2. Access functions</a></li>
|
||||
<li><a href="#org9367a82">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org8906c79">1.4. Test</a></li>
|
||||
<li><a href="#org3188e7b">1.1. Data structure</a></li>
|
||||
<li><a href="#org203bb7f">1.2. Access functions</a></li>
|
||||
<li><a href="#orga9f1369">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org721ef57">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org67b71b3">2. Computation</a>
|
||||
<li><a href="#orgf4c392b">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgf71f4d1">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#orgdd920ec">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org82d6433">2.1.1. Get</a></li>
|
||||
<li><a href="#orgf280aee">2.1.2. Compute</a></li>
|
||||
<li><a href="#org96867ee">2.1.3. Test</a></li>
|
||||
<li><a href="#orgee8dcce">2.1.1. Get</a></li>
|
||||
<li><a href="#org19aff9b">2.1.2. Compute</a></li>
|
||||
<li><a href="#org94d0bb0">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0501087">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#org87b5560">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org699f324">2.2.1. Get</a></li>
|
||||
<li><a href="#org59af375">2.2.2. Compute</a></li>
|
||||
<li><a href="#org7774dcb">2.2.3. Test</a></li>
|
||||
<li><a href="#orge7de238">2.2.1. Get</a></li>
|
||||
<li><a href="#org4bd0f3c">2.2.2. Compute</a></li>
|
||||
<li><a href="#org5768080">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-org89fa178" class="outline-2">
|
||||
<h2 id="org89fa178"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgeb2a136" class="outline-2">
|
||||
<h2 id="orgeb2a136"><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-org334ed4a" class="outline-3">
|
||||
<h3 id="org334ed4a"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org3188e7b" class="outline-3">
|
||||
<h3 id="org3188e7b"><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-org9cb4ce4" class="outline-3">
|
||||
<h3 id="org9cb4ce4"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org203bb7f" class="outline-3">
|
||||
<h3 id="org203bb7f"><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-org9367a82" class="outline-3">
|
||||
<h3 id="org9367a82"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orga9f1369" class="outline-3">
|
||||
<h3 id="orga9f1369"><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-org8906c79" class="outline-3">
|
||||
<h3 id="org8906c79"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org721ef57" class="outline-3">
|
||||
<h3 id="org721ef57"><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-org67b71b3" class="outline-2">
|
||||
<h2 id="org67b71b3"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgf4c392b" class="outline-2">
|
||||
<h2 id="orgf4c392b"><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-orgf71f4d1" class="outline-3">
|
||||
<h3 id="orgf71f4d1"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-orgdd920ec" class="outline-3">
|
||||
<h3 id="orgdd920ec"><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-org82d6433" class="outline-4">
|
||||
<h4 id="org82d6433"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgee8dcce" class="outline-4">
|
||||
<h4 id="orgee8dcce"><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-orgf280aee" class="outline-4">
|
||||
<h4 id="orgf280aee"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org19aff9b" class="outline-4">
|
||||
<h4 id="org19aff9b"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgcfa4a00" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1024a6f" 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-org96867ee" class="outline-4">
|
||||
<h4 id="org96867ee"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org94d0bb0" class="outline-4">
|
||||
<h4 id="org94d0bb0"><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-org0501087" class="outline-3">
|
||||
<h3 id="org0501087"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org87b5560" class="outline-3">
|
||||
<h3 id="org87b5560"><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-org699f324" class="outline-4">
|
||||
<h4 id="org699f324"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orge7de238" class="outline-4">
|
||||
<h4 id="orge7de238"><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-org59af375" class="outline-4">
|
||||
<h4 id="org59af375"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org4bd0f3c" class="outline-4">
|
||||
<h4 id="org4bd0f3c"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgc8ecb1d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfaf1d71" 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-org7774dcb" class="outline-4">
|
||||
<h4 id="org7774dcb"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org5768080" class="outline-4">
|
||||
<h4 id="org5768080"><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: 2024-12-13 Fri 14:19</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 15:09</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>
|
||||
<!-- 2024-12-13 Fri 14:19 -->
|
||||
<!-- 2024-12-13 Fri 15:08 -->
|
||||
<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="#orga3d29a9">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orge5915ef">2. Precision</a></li>
|
||||
<li><a href="#org4810b1d">3. Range</a></li>
|
||||
<li><a href="#org364c0c7">4. Helper functions</a>
|
||||
<li><a href="#org04dca0b">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org6538b70">2. Precision</a></li>
|
||||
<li><a href="#org70f3ab1">3. Range</a></li>
|
||||
<li><a href="#org84917dd">4. Helper functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgd815636">4.1. Epsilon</a></li>
|
||||
<li><a href="#orgc684cbc">4.2. Testing the number of unchanged bits</a></li>
|
||||
<li><a href="#org7b2da5d">4.1. Epsilon</a></li>
|
||||
<li><a href="#org6f3c44e">4.2. Testing the number of unchanged bits</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga8bb95d">5. Approximate functions</a>
|
||||
<li><a href="#org0a698bc">5. Approximate functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgcba7758">5.1. Exponential</a></li>
|
||||
<li><a href="#org8ae8eb4">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-orga3d29a9" class="outline-2">
|
||||
<h2 id="orga3d29a9"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org04dca0b" class="outline-2">
|
||||
<h2 id="org04dca0b"><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="orgecd45e2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgee471c8" 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-orge5915ef" class="outline-2">
|
||||
<h2 id="orge5915ef"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org6538b70" class="outline-2">
|
||||
<h2 id="org6538b70"><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-org4810b1d" class="outline-2">
|
||||
<h2 id="org4810b1d"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org70f3ab1" class="outline-2">
|
||||
<h2 id="org70f3ab1"><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-org364c0c7" class="outline-2">
|
||||
<h2 id="org364c0c7"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org84917dd" class="outline-2">
|
||||
<h2 id="org84917dd"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgd815636" class="outline-3">
|
||||
<h3 id="orgd815636"><span class="section-number-3">4.1</span> Epsilon</h3>
|
||||
<div id="outline-container-org7b2da5d" class="outline-3">
|
||||
<h3 id="org7b2da5d"><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-orgc684cbc" class="outline-3">
|
||||
<h3 id="orgc684cbc"><span class="section-number-3">4.2</span> Testing the number of unchanged bits</h3>
|
||||
<div id="outline-container-org6f3c44e" class="outline-3">
|
||||
<h3 id="org6f3c44e"><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-orga8bb95d" class="outline-2">
|
||||
<h2 id="orga8bb95d"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div id="outline-container-org0a698bc" class="outline-2">
|
||||
<h2 id="org0a698bc"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-orgcba7758" class="outline-3">
|
||||
<h3 id="orgcba7758"><span class="section-number-3">5.1</span> Exponential</h3>
|
||||
<div id="outline-container-org8ae8eb4" class="outline-3">
|
||||
<h3 id="org8ae8eb4"><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: 2024-12-13 Fri 14:19</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 15:08</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>
|
||||
<!-- 2024-12-13 Fri 14:19 -->
|
||||
<!-- 2024-12-13 Fri 15:08 -->
|
||||
<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="#org7c204cb">1. Context</a>
|
||||
<li><a href="#org07dd279">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgedfa06f">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd48f1b7">1.2. Access functions</a>
|
||||
<li><a href="#orge5f2517">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf7e964b">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org5bfb9cf">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org29d7853">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org0dc4023">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org1520081">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0caab9b">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org55c5f26">1.4. Test</a></li>
|
||||
<li><a href="#org2e89076">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org3f3e6f8">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7c204cb" class="outline-2">
|
||||
<h2 id="org7c204cb"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org07dd279" class="outline-2">
|
||||
<h2 id="org07dd279"><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-orgedfa06f" class="outline-3">
|
||||
<h3 id="orgedfa06f"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orge5f2517" class="outline-3">
|
||||
<h3 id="orge5f2517"><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-orgd48f1b7" class="outline-3">
|
||||
<h3 id="orgd48f1b7"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgf7e964b" class="outline-3">
|
||||
<h3 id="orgf7e964b"><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-org5bfb9cf" class="outline-4">
|
||||
<h4 id="org5bfb9cf"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org0dc4023" class="outline-4">
|
||||
<h4 id="org0dc4023"><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-org29d7853" class="outline-4">
|
||||
<h4 id="org29d7853"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org1520081" class="outline-4">
|
||||
<h4 id="org1520081"><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-org0caab9b" class="outline-3">
|
||||
<h3 id="org0caab9b"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org2e89076" class="outline-3">
|
||||
<h3 id="org2e89076"><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-org55c5f26" class="outline-3">
|
||||
<h3 id="org55c5f26"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org3f3e6f8" class="outline-3">
|
||||
<h3 id="org3f3e6f8"><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: 2024-12-13 Fri 14:19</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 15:08</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>
|
||||
<!-- 2024-12-13 Fri 14:20 -->
|
||||
<!-- 2024-12-13 Fri 15:09 -->
|
||||
<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="#org39b2df8">1. Headers</a></li>
|
||||
<li><a href="#orga883b8a">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org6d7f814">1. Headers</a></li>
|
||||
<li><a href="#orgd8d400e">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#orged4d955">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<li><a href="#org9d1cfb7">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<ul>
|
||||
<li><a href="#org07a2ff4">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org2a6e06c">2.1.2. API</a></li>
|
||||
<li><a href="#org788d05e">2.1.3. Requirements</a></li>
|
||||
<li><a href="#orgb0fa7fe">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org2542ecc">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org07abcea">2.1.2. API</a></li>
|
||||
<li><a href="#org82ceff6">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org3ad6bf9">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org4bf44db">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org0976738">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9710ed0">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgfdbc73d">2.1.6. C sources</a></li>
|
||||
<li><a href="#orge952e9a">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgf22907b">2.1.8. Performance</a></li>
|
||||
<li><a href="#org3cf68fd">2.1.9. Tests</a></li>
|
||||
<li><a href="#org43cf801">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgc515a94">2.1.6. C sources</a></li>
|
||||
<li><a href="#orga31d2c2">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgd1496a0">2.1.8. Performance</a></li>
|
||||
<li><a href="#org2f73f3a">2.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb5725b8">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<li><a href="#org73280c7">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<ul>
|
||||
<li><a href="#org6a1137d">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<li><a href="#org061671c">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<ul>
|
||||
<li><a href="#org10147be">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org6b43953">3.1.2. API</a></li>
|
||||
<li><a href="#orge3a8b2c">3.1.3. Requirements</a></li>
|
||||
<li><a href="#orgc3fd0e2">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgaa19840">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org4a4f327">3.1.2. API</a></li>
|
||||
<li><a href="#orgfa87110">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org8d5b4bb">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgf465fcf">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#orga8090a9">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7b53ca7">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgbfe934e">3.1.6. C sources</a></li>
|
||||
<li><a href="#org65d2e3a">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org93ed7b5">3.1.8. Performance</a></li>
|
||||
<li><a href="#org745ce95">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org6232260">3.1.6. C sources</a></li>
|
||||
<li><a href="#org31a0e26">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org14f19c8">3.1.8. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1c692ff">4. Woodbury 2x2</a>
|
||||
<li><a href="#org41a80c1">4. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#orgc1ef574">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<li><a href="#org4560e0b">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org4efdaf9">4.1.1. Introduction</a></li>
|
||||
<li><a href="#orgbf200b6">4.1.2. API</a></li>
|
||||
<li><a href="#org945dff5">4.1.3. Requirements</a></li>
|
||||
<li><a href="#orga84bd05">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org01daccd">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org829547c">4.1.2. API</a></li>
|
||||
<li><a href="#orga131210">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org67c051c">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org14bcf17">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#orgc2d1cec">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc7e4971">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org62e34d3">4.1.6. C sources</a></li>
|
||||
<li><a href="#org0c13e1a">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org0220687">4.1.8. Performance</a></li>
|
||||
<li><a href="#org30e5dc2">4.1.9. Tests</a></li>
|
||||
<li><a href="#org3fd5f42">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org94224d7">4.1.6. C sources</a></li>
|
||||
<li><a href="#orgf384caf">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgd589a90">4.1.8. Performance</a></li>
|
||||
<li><a href="#org4e3f48a">4.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb131351">5. Woodbury 3x3</a>
|
||||
<li><a href="#org9885d47">5. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org07b912d">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<li><a href="#org47583a1">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org7fa83d4">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org63faf2e">5.1.2. API</a></li>
|
||||
<li><a href="#org2bb6e48">5.1.3. Requirements</a></li>
|
||||
<li><a href="#orgfff1ee3">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org5d6d8a6">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org8f50a8e">5.1.2. API</a></li>
|
||||
<li><a href="#org5f3a556">5.1.3. Requirements</a></li>
|
||||
<li><a href="#orge3a815a">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org0dce3b8">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org452dfc0">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0a9516a">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgd57c448">5.1.6. C sources</a></li>
|
||||
<li><a href="#org7077a09">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org9ba0c77">5.1.8. Performance</a></li>
|
||||
<li><a href="#orgb233215">5.1.9. Tests</a></li>
|
||||
<li><a href="#org691392d">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org80779a1">5.1.6. C sources</a></li>
|
||||
<li><a href="#orgdc1e708">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgc71ea5b">5.1.8. Performance</a></li>
|
||||
<li><a href="#org6f824c6">5.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0c62fc0">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<li><a href="#orgd2e97ee">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org7d29860">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<li><a href="#orgf940430">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org2f71639">6.1.1. Introduction</a></li>
|
||||
<li><a href="#org8413497">6.1.2. API</a></li>
|
||||
<li><a href="#org7e2da1b">6.1.3. Requirements</a></li>
|
||||
<li><a href="#orgd24426a">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgd5fc780">6.1.1. Introduction</a></li>
|
||||
<li><a href="#orgc454f0b">6.1.2. API</a></li>
|
||||
<li><a href="#orgcc39a30">6.1.3. Requirements</a></li>
|
||||
<li><a href="#orgb00842b">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org8dfc75a">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#orgf4c3950">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3cfdc7d">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org2b5c21b">6.1.6. C source</a></li>
|
||||
<li><a href="#orgbf2efc8">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org4c84fab">6.1.8. Performance…</a></li>
|
||||
<li><a href="#orge36ebe8">6.1.9. Test</a></li>
|
||||
<li><a href="#org8315184">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org5e183d3">6.1.6. C source</a></li>
|
||||
<li><a href="#org21e16a4">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org8a0ac43">6.1.8. Performance…</a></li>
|
||||
<li><a href="#orgb275b41">6.1.9. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbd1c6f0">7. End of files</a></li>
|
||||
<li><a href="#org3d4edc5">7. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org39b2df8" class="outline-2">
|
||||
<h2 id="org39b2df8"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org6d7f814" class="outline-2">
|
||||
<h2 id="org6d7f814"><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-orga883b8a" class="outline-2">
|
||||
<h2 id="orga883b8a"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-orgd8d400e" class="outline-2">
|
||||
<h2 id="orgd8d400e"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orged4d955" class="outline-3">
|
||||
<h3 id="orged4d955"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div id="outline-container-org9d1cfb7" class="outline-3">
|
||||
<h3 id="org9d1cfb7"><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-org07a2ff4" class="outline-4">
|
||||
<h4 id="org07a2ff4"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org2542ecc" class="outline-4">
|
||||
<h4 id="org2542ecc"><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-org2a6e06c" class="outline-4">
|
||||
<h4 id="org2a6e06c"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div id="outline-container-org07abcea" class="outline-4">
|
||||
<h4 id="org07abcea"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org0b3e775" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc687d36" 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-org788d05e" class="outline-4">
|
||||
<h4 id="org788d05e"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org82ceff6" class="outline-4">
|
||||
<h4 id="org82ceff6"><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-orgb0fa7fe" class="outline-4">
|
||||
<h4 id="orgb0fa7fe"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org3ad6bf9" class="outline-4">
|
||||
<h4 id="org3ad6bf9"><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-org4bf44db" class="outline-5">
|
||||
<h5 id="org4bf44db"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org0976738" class="outline-5">
|
||||
<h5 id="org0976738"><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-org9710ed0" class="outline-4">
|
||||
<h4 id="org9710ed0"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org43cf801" class="outline-4">
|
||||
<h4 id="org43cf801"><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-orgfdbc73d" class="outline-4">
|
||||
<h4 id="orgfdbc73d"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgc515a94" class="outline-4">
|
||||
<h4 id="orgc515a94"><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="org3140f32"><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="org675b015"><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: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates</span>,
|
||||
@ -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="orgdac6e9a"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgb9cfd51"><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="org743bbc5"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgc171413"><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>
|
||||
@ -2706,14 +2706,14 @@ Python script that generated C switch cases that call individual kernel instance
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge952e9a" class="outline-4">
|
||||
<h4 id="orge952e9a"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orga31d2c2" class="outline-4">
|
||||
<h4 id="orga31d2c2"><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-orgf22907b" class="outline-4">
|
||||
<h4 id="orgf22907b"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orgd1496a0" class="outline-4">
|
||||
<h4 id="orgd1496a0"><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
|
||||
@ -2722,8 +2722,8 @@ can never resolve a situation where applying the update causes singular behaviou
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org3cf68fd" class="outline-4">
|
||||
<h4 id="org3cf68fd"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org2f73f3a" class="outline-4">
|
||||
<h4 id="org2f73f3a"><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
|
||||
@ -2791,17 +2791,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgb5725b8" class="outline-2">
|
||||
<h2 id="orgb5725b8"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div id="outline-container-org73280c7" class="outline-2">
|
||||
<h2 id="org73280c7"><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-org6a1137d" class="outline-3">
|
||||
<h3 id="org6a1137d"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div id="outline-container-org061671c" class="outline-3">
|
||||
<h3 id="org061671c"><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-org10147be" class="outline-4">
|
||||
<h4 id="org10147be"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgaa19840" class="outline-4">
|
||||
<h4 id="orgaa19840"><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.
|
||||
@ -2829,10 +2829,10 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6b43953" class="outline-4">
|
||||
<h4 id="org6b43953"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div id="outline-container-org4a4f327" class="outline-4">
|
||||
<h4 id="org4a4f327"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="orgf547035" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3147709" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2941,8 +2941,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge3a8b2c" class="outline-4">
|
||||
<h4 id="orge3a8b2c"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgfa87110" class="outline-4">
|
||||
<h4 id="orgfa87110"><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>
|
||||
@ -2959,8 +2959,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc3fd0e2" class="outline-4">
|
||||
<h4 id="orgc3fd0e2"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org8d5b4bb" class="outline-4">
|
||||
<h4 id="org8d5b4bb"><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
|
||||
@ -3076,8 +3076,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf465fcf" class="outline-5">
|
||||
<h5 id="orgf465fcf"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-orga8090a9" class="outline-5">
|
||||
<h5 id="orga8090a9"><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
|
||||
@ -3090,8 +3090,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7b53ca7" class="outline-4">
|
||||
<h4 id="org7b53ca7"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org745ce95" class="outline-4">
|
||||
<h4 id="org745ce95"><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> (
|
||||
@ -3146,8 +3146,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbfe934e" class="outline-4">
|
||||
<h4 id="orgbfe934e"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org6232260" class="outline-4">
|
||||
<h4 id="org6232260"><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>(
|
||||
@ -3236,7 +3236,7 @@ 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="org5541451"><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="org824dcba"><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: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates</span>,
|
||||
@ -3320,7 +3320,7 @@ 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="org89f53c4"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgd5da8db"><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>
|
||||
@ -3412,7 +3412,7 @@ 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="org8c4f9d7"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org94bd4c5"><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>
|
||||
@ -5380,14 +5380,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org65d2e3a" class="outline-4">
|
||||
<h4 id="org65d2e3a"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org31a0e26" class="outline-4">
|
||||
<h4 id="org31a0e26"><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-org93ed7b5" class="outline-4">
|
||||
<h4 id="org93ed7b5"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org14f19c8" class="outline-4">
|
||||
<h4 id="org14f19c8"><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
|
||||
@ -5399,17 +5399,17 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org1c692ff" class="outline-2">
|
||||
<h2 id="org1c692ff"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org41a80c1" class="outline-2">
|
||||
<h2 id="org41a80c1"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgc1ef574" class="outline-3">
|
||||
<h3 id="orgc1ef574"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<div id="outline-container-org4560e0b" class="outline-3">
|
||||
<h3 id="org4560e0b"><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-org4efdaf9" class="outline-4">
|
||||
<h4 id="org4efdaf9"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org01daccd" class="outline-4">
|
||||
<h4 id="org01daccd"><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
|
||||
@ -5433,10 +5433,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbf200b6" class="outline-4">
|
||||
<h4 id="orgbf200b6"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div id="outline-container-org829547c" class="outline-4">
|
||||
<h4 id="org829547c"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<table id="orgf20f55d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4b39c05" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5517,8 +5517,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org945dff5" class="outline-4">
|
||||
<h4 id="org945dff5"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orga131210" class="outline-4">
|
||||
<h4 id="orga131210"><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>
|
||||
@ -5532,8 +5532,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga84bd05" class="outline-4">
|
||||
<h4 id="orga84bd05"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org67c051c" class="outline-4">
|
||||
<h4 id="org67c051c"><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
|
||||
@ -5669,8 +5669,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org14bcf17" class="outline-5">
|
||||
<h5 id="org14bcf17"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-orgc2d1cec" class="outline-5">
|
||||
<h5 id="orgc2d1cec"><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
|
||||
@ -5683,8 +5683,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc7e4971" class="outline-4">
|
||||
<h4 id="orgc7e4971"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org3fd5f42" class="outline-4">
|
||||
<h4 id="org3fd5f42"><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> (
|
||||
@ -5727,8 +5727,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org62e34d3" class="outline-4">
|
||||
<h4 id="org62e34d3"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org94224d7" class="outline-4">
|
||||
<h4 id="org94224d7"><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>,
|
||||
@ -5812,7 +5812,7 @@ 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="orgc07606c"><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="orgef29c5e"><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: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates_index</span>,
|
||||
@ -7762,14 +7762,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0c13e1a" class="outline-4">
|
||||
<h4 id="org0c13e1a"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgf384caf" class="outline-4">
|
||||
<h4 id="orgf384caf"><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-org0220687" class="outline-4">
|
||||
<h4 id="org0220687"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orgd589a90" class="outline-4">
|
||||
<h4 id="orgd589a90"><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
|
||||
@ -7778,8 +7778,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org30e5dc2" class="outline-4">
|
||||
<h4 id="org30e5dc2"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org4e3f48a" class="outline-4">
|
||||
<h4 id="org4e3f48a"><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>);
|
||||
@ -7816,17 +7816,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgb131351" class="outline-2">
|
||||
<h2 id="orgb131351"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org9885d47" class="outline-2">
|
||||
<h2 id="org9885d47"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org07b912d" class="outline-3">
|
||||
<h3 id="org07b912d"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<div id="outline-container-org47583a1" class="outline-3">
|
||||
<h3 id="org47583a1"><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-org7fa83d4" class="outline-4">
|
||||
<h4 id="org7fa83d4"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org5d6d8a6" class="outline-4">
|
||||
<h4 id="org5d6d8a6"><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
|
||||
@ -7850,10 +7850,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org63faf2e" class="outline-4">
|
||||
<h4 id="org63faf2e"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div id="outline-container-org8f50a8e" class="outline-4">
|
||||
<h4 id="org8f50a8e"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org968efac" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8939436" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -7934,8 +7934,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2bb6e48" class="outline-4">
|
||||
<h4 id="org2bb6e48"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org5f3a556" class="outline-4">
|
||||
<h4 id="org5f3a556"><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>
|
||||
@ -7949,8 +7949,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfff1ee3" class="outline-4">
|
||||
<h4 id="orgfff1ee3"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orge3a815a" class="outline-4">
|
||||
<h4 id="orge3a815a"><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
|
||||
@ -8095,8 +8095,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0dce3b8" class="outline-5">
|
||||
<h5 id="org0dce3b8"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org452dfc0" class="outline-5">
|
||||
<h5 id="org452dfc0"><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
|
||||
@ -8109,8 +8109,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a9516a" class="outline-4">
|
||||
<h4 id="org0a9516a"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org691392d" class="outline-4">
|
||||
<h4 id="org691392d"><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> (
|
||||
@ -8153,8 +8153,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd57c448" class="outline-4">
|
||||
<h4 id="orgd57c448"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org80779a1" class="outline-4">
|
||||
<h4 id="org80779a1"><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>,
|
||||
@ -8264,7 +8264,7 @@ 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="orga491d4b"><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="orgcb1dab6"><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: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates_index</span>,
|
||||
@ -10634,14 +10634,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7077a09" class="outline-4">
|
||||
<h4 id="org7077a09"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgdc1e708" class="outline-4">
|
||||
<h4 id="orgdc1e708"><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-org9ba0c77" class="outline-4">
|
||||
<h4 id="org9ba0c77"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orgc71ea5b" class="outline-4">
|
||||
<h4 id="orgc71ea5b"><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
|
||||
@ -10650,8 +10650,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb233215" class="outline-4">
|
||||
<h4 id="orgb233215"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org6f824c6" class="outline-4">
|
||||
<h4 id="org6f824c6"><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>);
|
||||
@ -10688,17 +10688,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org0c62fc0" class="outline-2">
|
||||
<h2 id="org0c62fc0"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div id="outline-container-orgd2e97ee" class="outline-2">
|
||||
<h2 id="orgd2e97ee"><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-org7d29860" class="outline-3">
|
||||
<h3 id="org7d29860"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div id="outline-container-orgf940430" class="outline-3">
|
||||
<h3 id="orgf940430"><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-org2f71639" class="outline-4">
|
||||
<h4 id="org2f71639"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgd5fc780" class="outline-4">
|
||||
<h4 id="orgd5fc780"><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
|
||||
@ -10722,10 +10722,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8413497" class="outline-4">
|
||||
<h4 id="org8413497"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div id="outline-container-orgc454f0b" class="outline-4">
|
||||
<h4 id="orgc454f0b"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<table id="org6e4bd5a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfd88c8e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -10813,8 +10813,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e2da1b" class="outline-4">
|
||||
<h4 id="org7e2da1b"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgcc39a30" class="outline-4">
|
||||
<h4 id="orgcc39a30"><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>
|
||||
@ -10829,8 +10829,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd24426a" class="outline-4">
|
||||
<h4 id="orgd24426a"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orgb00842b" class="outline-4">
|
||||
<h4 id="orgb00842b"><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
|
||||
@ -10909,8 +10909,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8dfc75a" class="outline-5">
|
||||
<h5 id="org8dfc75a"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-orgf4c3950" class="outline-5">
|
||||
<h5 id="orgf4c3950"><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
|
||||
@ -10923,8 +10923,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3cfdc7d" class="outline-4">
|
||||
<h4 id="org3cfdc7d"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org8315184" class="outline-4">
|
||||
<h4 id="org8315184"><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> (
|
||||
@ -10970,11 +10970,11 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2b5c21b" class="outline-4">
|
||||
<h4 id="org2b5c21b"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||
<div id="outline-container-org5e183d3" class="outline-4">
|
||||
<h4 id="org5e183d3"><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="orgdc17f28"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgb95db75"><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>
|
||||
@ -11377,14 +11377,14 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbf2efc8" class="outline-4">
|
||||
<h4 id="orgbf2efc8"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org21e16a4" class="outline-4">
|
||||
<h4 id="org21e16a4"><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-org4c84fab" class="outline-4">
|
||||
<h4 id="org4c84fab"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div id="outline-container-org8a0ac43" class="outline-4">
|
||||
<h4 id="org8a0ac43"><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.
|
||||
@ -11392,8 +11392,8 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge36ebe8" class="outline-4">
|
||||
<h4 id="orge36ebe8"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div id="outline-container-orgb275b41" class="outline-4">
|
||||
<h4 id="orgb275b41"><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>);
|
||||
@ -11431,8 +11431,8 @@ rc = QMCKL_SUCCESS;
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-orgbd1c6f0" class="outline-2">
|
||||
<h2 id="orgbd1c6f0"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div id="outline-container-org3d4edc5" class="outline-2">
|
||||
<h2 id="org3d4edc5"><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);
|
||||
@ -11446,7 +11446,7 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 14:20</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 15:09</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>
|
||||
<!-- 2024-12-13 Fri 14:19 -->
|
||||
<!-- 2024-12-13 Fri 15:08 -->
|
||||
<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="#org19c59e9">1. CHBrClF</a>
|
||||
<li><a href="#org2986aaf">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org8814b0c">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org65ba83e">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgaf5c584">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org44521c4">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org1d7e0ef">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org4b943c8">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org74e5bb2">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org111cc83">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1a32adf">2. N2</a>
|
||||
<li><a href="#org2cb8aff">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#orgfcc90bd">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org24c0092">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgf056134">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org32e473a">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org9905524">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orga6e8506">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org19c59e9" class="outline-2">
|
||||
<h2 id="org19c59e9"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org2986aaf" class="outline-2">
|
||||
<h2 id="org2986aaf"><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-org8814b0c" class="outline-3">
|
||||
<h3 id="org8814b0c"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org1d7e0ef" class="outline-3">
|
||||
<h3 id="org1d7e0ef"><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-org65ba83e" class="outline-3">
|
||||
<h3 id="org65ba83e"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org4b943c8" class="outline-3">
|
||||
<h3 id="org4b943c8"><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-orgaf5c584" class="outline-3">
|
||||
<h3 id="orgaf5c584"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org74e5bb2" class="outline-3">
|
||||
<h3 id="org74e5bb2"><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)
|
||||
@ -1316,8 +1316,8 @@ F 1
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org44521c4" class="outline-3">
|
||||
<h3 id="org44521c4"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org111cc83" class="outline-3">
|
||||
<h3 id="org111cc83"><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.
|
||||
@ -1476,8 +1476,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1a32adf" class="outline-2">
|
||||
<h2 id="org1a32adf"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org2cb8aff" class="outline-2">
|
||||
<h2 id="org2cb8aff"><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
|
||||
@ -1518,8 +1518,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfcc90bd" class="outline-3">
|
||||
<h3 id="orgfcc90bd"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org32e473a" class="outline-3">
|
||||
<h3 id="org32e473a"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<pre class="example">
|
||||
2
|
||||
@ -1546,8 +1546,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org24c0092" class="outline-3">
|
||||
<h3 id="org24c0092"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org9905524" class="outline-3">
|
||||
<h3 id="org9905524"><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.
|
||||
@ -1586,8 +1586,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf056134" class="outline-3">
|
||||
<h3 id="orgf056134"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-orga6e8506" class="outline-3">
|
||||
<h3 id="orga6e8506"><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
|
||||
@ -1686,7 +1686,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2024-12-13 Fri 14:19</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 15:08</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>
|
||||
<!-- 2024-12-13 Fri 14:19 -->
|
||||
<!-- 2024-12-13 Fri 15:09 -->
|
||||
<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="#org935d6da">1. Local functions</a>
|
||||
<li><a href="#orgfd72596">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org072083c">1.1. Open file</a></li>
|
||||
<li><a href="#org8860282">1.2. Electron</a></li>
|
||||
<li><a href="#org417c703">1.3. Nucleus</a>
|
||||
<li><a href="#orgfc302fb">1.1. Open file</a></li>
|
||||
<li><a href="#org780b013">1.2. Electron</a></li>
|
||||
<li><a href="#orga40df3c">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org1a7781d">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgd3e81ad">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org0c825d8">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#orgd656e11">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org5f2a711">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org4a7b7dd">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfe23aec">1.4. Basis set and AOs</a>
|
||||
<li><a href="#orgdce3b8e">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org16c484e">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgb6098ef">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgf4a3f88">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org7ec2945">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgac23d55">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgc28bf81">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgd2b9161">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org961f101">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org0c705f4">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org49cbffd">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orge66ea08">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org464af53">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org33e1729">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org99c6850">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#orga6f4399">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgc38b22b">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org2ebd7ce">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org81fbafe">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org40b0f2b">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org8a5fd82">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgbf2fbb9">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org0c442c7">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org01b45dc">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org53c1439">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org2b1b1c1">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org3746ae4">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orge169404">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org9e14267">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgce1c43c">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orgc76917f">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org4915ba8">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgf8a9bb3">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org26314ab">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org0b5cb31">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga4263bc">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#orge77e1a1">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org67fa89c">2. Read everything</a></li>
|
||||
<li><a href="#org561a1d4">3. Test</a>
|
||||
<li><a href="#org5095ddc">2. Read everything</a></li>
|
||||
<li><a href="#org20ef4f4">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org10846d1">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org5b0de49">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgac90251">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org98964af">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org46f7f61">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org4cb7e21">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org2716c35">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org3e998bf">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-org935d6da" class="outline-2">
|
||||
<h2 id="org935d6da"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-orgfd72596" class="outline-2">
|
||||
<h2 id="orgfd72596"><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-org072083c" class="outline-3">
|
||||
<h3 id="org072083c"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-orgfc302fb" class="outline-3">
|
||||
<h3 id="orgfc302fb"><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-org8860282" class="outline-3">
|
||||
<h3 id="org8860282"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org780b013" class="outline-3">
|
||||
<h3 id="org780b013"><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-org417c703" class="outline-3">
|
||||
<h3 id="org417c703"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orga40df3c" class="outline-3">
|
||||
<h3 id="orga40df3c"><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-org1a7781d" class="outline-4">
|
||||
<h4 id="org1a7781d"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-orgd656e11" class="outline-4">
|
||||
<h4 id="orgd656e11"><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-orgd3e81ad" class="outline-4">
|
||||
<h4 id="orgd3e81ad"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org5f2a711" class="outline-4">
|
||||
<h4 id="org5f2a711"><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-org0c825d8" class="outline-4">
|
||||
<h4 id="org0c825d8"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org4a7b7dd" class="outline-4">
|
||||
<h4 id="org4a7b7dd"><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-orgfe23aec" class="outline-3">
|
||||
<h3 id="orgfe23aec"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-orgdce3b8e" class="outline-3">
|
||||
<h3 id="orgdce3b8e"><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-org16c484e" class="outline-4">
|
||||
<h4 id="org16c484e"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-orga6f4399" class="outline-4">
|
||||
<h4 id="orga6f4399"><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-orgb6098ef" class="outline-4">
|
||||
<h4 id="orgb6098ef"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-orgc38b22b" class="outline-4">
|
||||
<h4 id="orgc38b22b"><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-orgf4a3f88" class="outline-4">
|
||||
<h4 id="orgf4a3f88"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org2ebd7ce" class="outline-4">
|
||||
<h4 id="org2ebd7ce"><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-org7ec2945" class="outline-4">
|
||||
<h4 id="org7ec2945"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org81fbafe" class="outline-4">
|
||||
<h4 id="org81fbafe"><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-orgac23d55" class="outline-4">
|
||||
<h4 id="orgac23d55"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org40b0f2b" class="outline-4">
|
||||
<h4 id="org40b0f2b"><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-orgc28bf81" class="outline-4">
|
||||
<h4 id="orgc28bf81"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org8a5fd82" class="outline-4">
|
||||
<h4 id="org8a5fd82"><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-orgd2b9161" class="outline-4">
|
||||
<h4 id="orgd2b9161"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-orgbf2fbb9" class="outline-4">
|
||||
<h4 id="orgbf2fbb9"><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-org961f101" class="outline-4">
|
||||
<h4 id="org961f101"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org0c442c7" class="outline-4">
|
||||
<h4 id="org0c442c7"><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-org0c705f4" class="outline-4">
|
||||
<h4 id="org0c705f4"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org01b45dc" class="outline-4">
|
||||
<h4 id="org01b45dc"><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-org49cbffd" class="outline-4">
|
||||
<h4 id="org49cbffd"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org53c1439" class="outline-4">
|
||||
<h4 id="org53c1439"><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-orge66ea08" class="outline-4">
|
||||
<h4 id="orge66ea08"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org2b1b1c1" class="outline-4">
|
||||
<h4 id="org2b1b1c1"><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-org464af53" class="outline-4">
|
||||
<h4 id="org464af53"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org3746ae4" class="outline-4">
|
||||
<h4 id="org3746ae4"><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-org33e1729" class="outline-4">
|
||||
<h4 id="org33e1729"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-orge169404" class="outline-4">
|
||||
<h4 id="orge169404"><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-org99c6850" class="outline-4">
|
||||
<h4 id="org99c6850"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org9e14267" class="outline-4">
|
||||
<h4 id="org9e14267"><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-orgce1c43c" class="outline-3">
|
||||
<h3 id="orgce1c43c"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgc76917f" class="outline-3">
|
||||
<h3 id="orgc76917f"><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-org4915ba8" class="outline-4">
|
||||
<h4 id="org4915ba8"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org26314ab" class="outline-4">
|
||||
<h4 id="org26314ab"><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-orgf8a9bb3" class="outline-4">
|
||||
<h4 id="orgf8a9bb3"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org0b5cb31" class="outline-4">
|
||||
<h4 id="org0b5cb31"><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-orga4263bc" class="outline-3">
|
||||
<h3 id="orga4263bc"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-orge77e1a1" class="outline-3">
|
||||
<h3 id="orge77e1a1"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org67fa89c" class="outline-2">
|
||||
<h2 id="org67fa89c"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org5095ddc" class="outline-2">
|
||||
<h2 id="org5095ddc"><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-org561a1d4" class="outline-2">
|
||||
<h2 id="org561a1d4"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org20ef4f4" class="outline-2">
|
||||
<h2 id="org20ef4f4"><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-org10846d1" class="outline-4">
|
||||
<h4 id="org10846d1"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org46f7f61" class="outline-4">
|
||||
<h4 id="org46f7f61"><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-org5b0de49" class="outline-4">
|
||||
<h4 id="org5b0de49"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org4cb7e21" class="outline-4">
|
||||
<h4 id="org4cb7e21"><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-orgac90251" class="outline-4">
|
||||
<h4 id="orgac90251"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org2716c35" class="outline-4">
|
||||
<h4 id="org2716c35"><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-org98964af" class="outline-4">
|
||||
<h4 id="org98964af"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org3e998bf" class="outline-4">
|
||||
<h4 id="org3e998bf"><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: 2024-12-13 Fri 14:19</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 15:09</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>
|
||||
<!-- 2024-12-13 Fri 14:19 -->
|
||||
<!-- 2024-12-13 Fri 15:08 -->
|
||||
<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="#orgf463efd">1. Verificarlo probes</a>
|
||||
<li><a href="#orga6e0cef">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orgac2fbd0">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org7d03c68">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org06ed76c">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgf9bd16a">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org194646d">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgccd96af">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org95dacf3">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgd104973">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org82f0385">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org761d96c">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="#org89b3650">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org0894507">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf463efd" class="outline-2">
|
||||
<h2 id="orgf463efd"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-orga6e0cef" class="outline-2">
|
||||
<h2 id="orga6e0cef"><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-orgac2fbd0" class="outline-3">
|
||||
<h3 id="orgac2fbd0"><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-orgccd96af" class="outline-3">
|
||||
<h3 id="orgccd96af"><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-org7d03c68" class="outline-3">
|
||||
<h3 id="org7d03c68"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org95dacf3" class="outline-3">
|
||||
<h3 id="org95dacf3"><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-org06ed76c" class="outline-3">
|
||||
<h3 id="org06ed76c"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-orgd104973" class="outline-3">
|
||||
<h3 id="orgd104973"><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-orgf9bd16a" class="outline-3">
|
||||
<h3 id="orgf9bd16a"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org82f0385" class="outline-3">
|
||||
<h3 id="org82f0385"><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-org194646d" class="outline-3">
|
||||
<h3 id="org194646d"><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-org761d96c" class="outline-3">
|
||||
<h3 id="org761d96c"><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-org89b3650" class="outline-2">
|
||||
<h2 id="org89b3650"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org0894507" class="outline-2">
|
||||
<h2 id="org0894507"><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: 2024-12-13 Fri 14:19</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 15:08</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