mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-11-03 20:54:09 +01:00
Deploying to gh-pages from @ TREX-CoE/qmckl@fdf6b905bb 🚀
This commit is contained in:
scemama
parent
27d14e218e
commit
aa2b6d7502
@ -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>
|
||||
<!-- 2023-03-17 Fri 13:56 -->
|
||||
<!-- 2023-03-30 Thu 10:35 -->
|
||||
<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: 2023-03-17 Fri 13:56</p>
|
||||
<p class="date">Created: 2023-03-30 Thu 10:35</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>
|
||||
<!-- 2023-03-17 Fri 13:56 -->
|
||||
<!-- 2023-03-30 Thu 10:35 -->
|
||||
<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="#org534eb0f">1. Installing QMCkl</a>
|
||||
<li><a href="#org154e07e">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org84afe9e">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org60d45a4">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org9a54d91">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org58b3e28">1.2. Installing from the source repository (for developers)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org93927f9">2. Using QMCkl</a></li>
|
||||
<li><a href="#org1f9603b">3. Developing in QMCkl</a>
|
||||
<li><a href="#org8a46f6a">2. Using QMCkl</a></li>
|
||||
<li><a href="#org597a05e">3. Developing in QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org7b77cbd">3.1. Literate programming</a></li>
|
||||
<li><a href="#orga885503">3.2. Source code editing</a></li>
|
||||
<li><a href="#org710d74c">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org4830479">3.4. Coding rules</a></li>
|
||||
<li><a href="#orgc076e37">3.5. Design of the library</a></li>
|
||||
<li><a href="#org63e74ba">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org5f3b722">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org4aee801">3.8. Global state</a></li>
|
||||
<li><a href="#orgc724d7e">3.9. Headers</a></li>
|
||||
<li><a href="#orgd28bd74">3.10. Low-level functions</a></li>
|
||||
<li><a href="#orgf24b35a">3.11. High-level functions</a></li>
|
||||
<li><a href="#org43d05ec">3.12. Numerical precision</a></li>
|
||||
<li><a href="#orgbeef4fb">3.13. Algorithms</a></li>
|
||||
<li><a href="#org3460ac7">3.1. Literate programming</a></li>
|
||||
<li><a href="#org3ffc1ef">3.2. Source code editing</a></li>
|
||||
<li><a href="#org7ad8531">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org41c2da8">3.4. Coding rules</a></li>
|
||||
<li><a href="#org5086e93">3.5. Design of the library</a></li>
|
||||
<li><a href="#org9879618">3.6. Naming conventions</a></li>
|
||||
<li><a href="#orgeafefec">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org2763b52">3.8. Global state</a></li>
|
||||
<li><a href="#org6dca2db">3.9. Headers</a></li>
|
||||
<li><a href="#org3b176f2">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org51ace91">3.11. High-level functions</a></li>
|
||||
<li><a href="#org3b7239a">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org964cf77">3.13. Algorithms</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org534eb0f" class="outline-2">
|
||||
<h2 id="org534eb0f"><span class="section-number-2">1</span> Installing QMCkl</h2>
|
||||
<div id="outline-container-org154e07e" class="outline-2">
|
||||
<h2 id="org154e07e"><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-org84afe9e" class="outline-3">
|
||||
<h3 id="org84afe9e"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
|
||||
<div id="outline-container-org9a54d91" class="outline-3">
|
||||
<h3 id="org9a54d91"><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-org60d45a4" class="outline-3">
|
||||
<h3 id="org60d45a4"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
|
||||
<div id="outline-container-org58b3e28" class="outline-3">
|
||||
<h3 id="org58b3e28"><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-org93927f9" class="outline-2">
|
||||
<h2 id="org93927f9"><span class="section-number-2">2</span> Using QMCkl</h2>
|
||||
<div id="outline-container-org8a46f6a" class="outline-2">
|
||||
<h2 id="org8a46f6a"><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-org1f9603b" class="outline-2">
|
||||
<h2 id="org1f9603b"><span class="section-number-2">3</span> Developing in QMCkl</h2>
|
||||
<div id="outline-container-org597a05e" class="outline-2">
|
||||
<h2 id="org597a05e"><span class="section-number-2">3</span> Developing in QMCkl</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org7b77cbd" class="outline-3">
|
||||
<h3 id="org7b77cbd"><span class="section-number-3">3.1</span> Literate programming</h3>
|
||||
<div id="outline-container-org3460ac7" class="outline-3">
|
||||
<h3 id="org3460ac7"><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-orga885503" class="outline-3">
|
||||
<h3 id="orga885503"><span class="section-number-3">3.2</span> Source code editing</h3>
|
||||
<div id="outline-container-org3ffc1ef" class="outline-3">
|
||||
<h3 id="org3ffc1ef"><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-org710d74c" class="outline-3">
|
||||
<h3 id="org710d74c"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
|
||||
<div id="outline-container-org7ad8531" class="outline-3">
|
||||
<h3 id="org7ad8531"><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-org4830479" class="outline-3">
|
||||
<h3 id="org4830479"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org41c2da8" class="outline-3">
|
||||
<h3 id="org41c2da8"><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-orgc076e37" class="outline-3">
|
||||
<h3 id="orgc076e37"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org5086e93" class="outline-3">
|
||||
<h3 id="org5086e93"><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-org63e74ba" class="outline-3">
|
||||
<h3 id="org63e74ba"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org9879618" class="outline-3">
|
||||
<h3 id="org9879618"><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-org5f3b722" class="outline-3">
|
||||
<h3 id="org5f3b722"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-orgeafefec" class="outline-3">
|
||||
<h3 id="orgeafefec"><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-org4aee801" class="outline-3">
|
||||
<h3 id="org4aee801"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org2763b52" class="outline-3">
|
||||
<h3 id="org2763b52"><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="orgc0b6c3d">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="orga773f52">=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-orgc724d7e" class="outline-3">
|
||||
<h3 id="orgc724d7e"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org6dca2db" class="outline-3">
|
||||
<h3 id="org6dca2db"><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-orgd28bd74" class="outline-3">
|
||||
<h3 id="orgd28bd74"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org3b176f2" class="outline-3">
|
||||
<h3 id="org3b176f2"><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="#orgc0b6c3d"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#orga773f52"><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-orgf24b35a" class="outline-3">
|
||||
<h3 id="orgf24b35a"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org51ace91" class="outline-3">
|
||||
<h3 id="org51ace91"><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-org43d05ec" class="outline-3">
|
||||
<h3 id="org43d05ec"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org3b7239a" class="outline-3">
|
||||
<h3 id="org3b7239a"><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="#orgc0b6c3d"><code>context</code></a> variable.
|
||||
specified in the <a href="#orga773f52"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbeef4fb" class="outline-3">
|
||||
<h3 id="orgbeef4fb"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org964cf77" class="outline-3">
|
||||
<h3 id="org964cf77"><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: 2023-03-17 Fri 13:56</p>
|
||||
<p class="date">Created: 2023-03-30 Thu 10:35</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
212
qmckl_ao.html
212
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>
|
||||
<!-- 2023-03-17 Fri 13:56 -->
|
||||
<!-- 2023-03-30 Thu 10:35 -->
|
||||
<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>
|
||||
@ -346,61 +346,61 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org995ad7e">1. Introduction</a></li>
|
||||
<li><a href="#orgbf8fcb0">2. Context</a>
|
||||
<li><a href="#orgf1028b6">1. Introduction</a></li>
|
||||
<li><a href="#org61997e6">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org7367e2a">2.1. Constant data</a>
|
||||
<li><a href="#org0f28374">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org1d534e7">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org05d762c">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#orga293a75">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org1ee002c">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#orge1fd8b5">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org2f4e8cf">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1e14ae9">2.1.2. Access functions</a>
|
||||
<li><a href="#orga8ad634">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org7d614eb">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org661ba40">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orgb70fcef">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org4f0c11b">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgeeb7692">2.2. Computed data</a>
|
||||
<li><a href="#org57297b2">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#orgd95f258">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgcf1db44">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgf97c2da">2.2.3. Access functions</a></li>
|
||||
<li><a href="#orgbbed8ef">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgd4bb90c">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orga73adeb">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org00e9f8f">3. Radial part</a>
|
||||
<li><a href="#org42ba2f0">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orge6861c8">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org898d88e">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org82f5d4c">3.3. Computation of shells</a></li>
|
||||
<li><a href="#orgced4384">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgb712c3c">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgad30e24">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc3d8a9c">4. Polynomial part</a>
|
||||
<li><a href="#org1185c4a">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org6a5a237">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org9d78cfa">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org50f8b54">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org1621829">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org50852c4">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org61fbc26">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org0bf73cc">5.1. Values only</a>
|
||||
<li><a href="#orgf6317c3">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#orge1dbe58">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org3dc2a1f">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org1ef058e">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#orgc99d76c">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgf24000d">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org0a3b583">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org59e2f03">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org1d0ecfb">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org7baed30">5.2.1. Reference version</a></li>
|
||||
<li><a href="#org83ae8e9">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org29dbd9b">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org4c40ddb">5.2.1. Reference version</a></li>
|
||||
<li><a href="#orgf9dfb28">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org0076096">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -409,8 +409,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org995ad7e" class="outline-2">
|
||||
<h2 id="org995ad7e"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-orgf1028b6" class="outline-2">
|
||||
<h2 id="orgf1028b6"><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
|
||||
@ -463,19 +463,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbf8fcb0" class="outline-2">
|
||||
<h2 id="orgbf8fcb0"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org61997e6" class="outline-2">
|
||||
<h2 id="org61997e6"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org7367e2a" class="outline-3">
|
||||
<h3 id="org7367e2a"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org0f28374" class="outline-3">
|
||||
<h3 id="org0f28374"><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="org8ec7f1e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3c37f0d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -709,7 +709,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org1e1613b"><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="org527df3a"><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>,
|
||||
@ -746,7 +746,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org8cb2987"><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="org87f5798"><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>);
|
||||
|
||||
@ -784,17 +784,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d534e7" class="outline-4">
|
||||
<h4 id="org1d534e7"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org05d762c" class="outline-4">
|
||||
<h4 id="org05d762c"><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="#orgbf8fcb0">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org61997e6">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga293a75" class="outline-5">
|
||||
<h5 id="orga293a75"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-orge1fd8b5" class="outline-5">
|
||||
<h5 id="orge1fd8b5"><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
|
||||
@ -918,8 +918,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ee002c" class="outline-5">
|
||||
<h5 id="org1ee002c"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org2f4e8cf" class="outline-5">
|
||||
<h5 id="org2f4e8cf"><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>
|
||||
@ -1102,17 +1102,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e14ae9" class="outline-4">
|
||||
<h4 id="org1e14ae9"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-orga8ad634" class="outline-4">
|
||||
<h4 id="orga8ad634"><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="#orgbf8fcb0">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org61997e6">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7d614eb" class="outline-5">
|
||||
<h5 id="org7d614eb"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orgb70fcef" class="outline-5">
|
||||
<h5 id="orgb70fcef"><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>
|
||||
@ -1234,8 +1234,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org661ba40" class="outline-5">
|
||||
<h5 id="org661ba40"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org4f0c11b" class="outline-5">
|
||||
<h5 id="org4f0c11b"><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>
|
||||
@ -1419,8 +1419,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeeb7692" class="outline-3">
|
||||
<h3 id="orgeeb7692"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org57297b2" class="outline-3">
|
||||
<h3 id="org57297b2"><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:
|
||||
@ -1495,8 +1495,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd95f258" class="outline-4">
|
||||
<h4 id="orgd95f258"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-orgbbed8ef" class="outline-4">
|
||||
<h4 id="orgbbed8ef"><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
|
||||
@ -1510,8 +1510,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcf1db44" class="outline-4">
|
||||
<h4 id="orgcf1db44"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-orgd4bb90c" class="outline-4">
|
||||
<h4 id="orgd4bb90c"><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:
|
||||
@ -1541,8 +1541,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf97c2da" class="outline-4">
|
||||
<h4 id="orgf97c2da"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-orga73adeb" class="outline-4">
|
||||
<h4 id="orga73adeb"><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>
|
||||
@ -1555,7 +1555,7 @@ 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="#org898d88e">3.2</a>.
|
||||
See section <a href="#orgb712c3c">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1568,7 +1568,7 @@ See section <a href="#org898d88e">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org82f5d4c">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#orgad30e24">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1582,7 +1582,7 @@ evaluated at the current coordinates. See section <a href="#org82f5d4c">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="#org50852c4">5</a>.
|
||||
See section <a href="#org61fbc26">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1607,7 +1607,7 @@ 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="#org50852c4">5</a>.
|
||||
the current coordinates. See section <a href="#org61fbc26">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1626,12 +1626,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org00e9f8f" class="outline-2">
|
||||
<h2 id="org00e9f8f"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org42ba2f0" class="outline-2">
|
||||
<h2 id="org42ba2f0"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orge6861c8" class="outline-3">
|
||||
<h3 id="orge6861c8"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-orgced4384" class="outline-3">
|
||||
<h3 id="orgced4384"><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
|
||||
@ -1802,10 +1802,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org898d88e" class="outline-3">
|
||||
<h3 id="org898d88e"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-orgb712c3c" class="outline-3">
|
||||
<h3 id="orgb712c3c"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="orgda1b708" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org21b76ee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1964,10 +1964,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org82f5d4c" class="outline-3">
|
||||
<h3 id="org82f5d4c"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-orgad30e24" class="outline-3">
|
||||
<h3 id="orgad30e24"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org1a7328c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org60c62e0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2219,8 +2219,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc3d8a9c" class="outline-2">
|
||||
<h2 id="orgc3d8a9c"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org1185c4a" class="outline-2">
|
||||
<h2 id="org1185c4a"><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
|
||||
@ -2240,8 +2240,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6a5a237" class="outline-3">
|
||||
<h3 id="org6a5a237"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org50f8b54" class="outline-3">
|
||||
<h3 id="org50f8b54"><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>
|
||||
@ -2253,7 +2253,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="orgf6fd9d1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9b1b204" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2391,8 +2391,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9d78cfa" class="outline-3">
|
||||
<h3 id="org9d78cfa"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org1621829" class="outline-3">
|
||||
<h3 id="org1621829"><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 \(\mathbf{R}_i\)
|
||||
@ -2437,7 +2437,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="orgd4d8b91" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgffb9497" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3216,18 +3216,18 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org50852c4" class="outline-2">
|
||||
<h2 id="org50852c4"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org61fbc26" class="outline-2">
|
||||
<h2 id="org61fbc26"><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-org0bf73cc" class="outline-3">
|
||||
<h3 id="org0bf73cc"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-orgf6317c3" class="outline-3">
|
||||
<h3 id="orgf6317c3"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
</div>
|
||||
<div id="outline-container-orge1dbe58" class="outline-4">
|
||||
<h4 id="orge1dbe58"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-orgc99d76c" class="outline-4">
|
||||
<h4 id="orgc99d76c"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="orgbf81a3f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1762076" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3463,10 +3463,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3dc2a1f" class="outline-4">
|
||||
<h4 id="org3dc2a1f"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgf24000d" class="outline-4">
|
||||
<h4 id="orgf24000d"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org9ad9c94" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org213ca1d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3624,8 +3624,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ef058e" class="outline-4">
|
||||
<h4 id="org1ef058e"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org0a3b583" class="outline-4">
|
||||
<h4 id="org0a3b583"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<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> (
|
||||
@ -3674,14 +3674,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org59e2f03" class="outline-3">
|
||||
<h3 id="org59e2f03"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org1d0ecfb" class="outline-3">
|
||||
<h3 id="org1d0ecfb"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-5-2">
|
||||
</div>
|
||||
<div id="outline-container-org7baed30" class="outline-4">
|
||||
<h4 id="org7baed30"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
||||
<div id="outline-container-org4c40ddb" class="outline-4">
|
||||
<h4 id="org4c40ddb"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="orgc3ece5e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7aff4e3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3946,10 +3946,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org83ae8e9" class="outline-4">
|
||||
<h4 id="org83ae8e9"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgf9dfb28" class="outline-4">
|
||||
<h4 id="orgf9dfb28"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="orge170378" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6f757d5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4108,8 +4108,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org29dbd9b" class="outline-4">
|
||||
<h4 id="org29dbd9b"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org0076096" class="outline-4">
|
||||
<h4 id="org0076096"><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_vgl_doc</span> (
|
||||
@ -4161,7 +4161,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-17 Fri 13:56</p>
|
||||
<p class="date">Created: 2023-03-30 Thu 10:35</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
178
qmckl_blas.html
178
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>
|
||||
<!-- 2023-03-17 Fri 13:56 -->
|
||||
<!-- 2023-03-30 Thu 10:35 -->
|
||||
<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>
|
||||
@ -346,55 +346,55 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org1d8cf9d">-</a></li>
|
||||
<li><a href="#orgf3850c3">1. Data types</a>
|
||||
<li><a href="#orgbeef8fd">-</a></li>
|
||||
<li><a href="#org2728230">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org329a477">1.1. Vector</a></li>
|
||||
<li><a href="#orgb5915d0">1.2. Matrix</a></li>
|
||||
<li><a href="#org3f75351">1.3. Tensor</a></li>
|
||||
<li><a href="#orgb0949c6">1.4. Reshaping</a>
|
||||
<li><a href="#orgabf7fcd">1.1. Vector</a></li>
|
||||
<li><a href="#orgcfbe016">1.2. Matrix</a></li>
|
||||
<li><a href="#org79f04e5">1.3. Tensor</a></li>
|
||||
<li><a href="#orgfbb19ec">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#orge54e125">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgb16540e">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orge0f56a1">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orga6e603d">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org96d995f">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org33a912a">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org1dc5f81">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org249f8a3">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgacd5065">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org11a96f8">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgcaf53ee">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org309d0cb">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2f6e5a3">1.5. Access macros</a></li>
|
||||
<li><a href="#org133c7f9">1.6. Set all elements</a>
|
||||
<li><a href="#org69349ba">1.5. Access macros</a></li>
|
||||
<li><a href="#org358c65c">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org063be73">1.6.1. Vector</a></li>
|
||||
<li><a href="#org83f44a9">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org2bf9886">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org28a7732">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgc60740a">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org4a52e8a">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1318d9b">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org0f2ff68">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
<li><a href="#org7cbc819">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orgc86d8de">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf5a49fe">2. Matrix operations</a>
|
||||
<li><a href="#org41c55d5">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org8162952">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org96781a2">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org175b0c2">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orgf42bb2d">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org8766a38">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org3e198b0">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgb0d6144">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org23def4f">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org4052828">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org1077571">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgbf2ac69">2.5.1. C interface</a></li>
|
||||
<li><a href="#org3fce13c">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf46be2b">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org7f8460d">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d8cf9d" class="outline-2">
|
||||
<h2 id="org1d8cf9d">-</h2>
|
||||
<div class="outline-text-2" id="text-org1d8cf9d">
|
||||
<div id="outline-container-orgbeef8fd" class="outline-2">
|
||||
<h2 id="orgbeef8fd">-</h2>
|
||||
<div class="outline-text-2" id="text-orgbeef8fd">
|
||||
<p>
|
||||
Basic linear algebra data types and operations are described in this file.
|
||||
The data types are private, so that HPC implementations can use
|
||||
@ -408,12 +408,12 @@ are not intended to be passed to external codes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf3850c3" class="outline-2">
|
||||
<h2 id="orgf3850c3"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org2728230" class="outline-2">
|
||||
<h2 id="org2728230"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org329a477" class="outline-3">
|
||||
<h3 id="org329a477"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-orgabf7fcd" class="outline-3">
|
||||
<h3 id="orgabf7fcd"><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">
|
||||
|
||||
@ -467,8 +467,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb5915d0" class="outline-3">
|
||||
<h3 id="orgb5915d0"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-orgcfbe016" class="outline-3">
|
||||
<h3 id="orgcfbe016"><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">
|
||||
|
||||
@ -528,8 +528,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3f75351" class="outline-3">
|
||||
<h3 id="org3f75351"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org79f04e5" class="outline-3">
|
||||
<h3 id="org79f04e5"><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">
|
||||
|
||||
@ -596,16 +596,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb0949c6" class="outline-3">
|
||||
<h3 id="orgb0949c6"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-orgfbb19ec" class="outline-3">
|
||||
<h3 id="orgfbb19ec"><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-orge54e125" class="outline-4">
|
||||
<h4 id="orge54e125"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org1dc5f81" class="outline-4">
|
||||
<h4 id="org1dc5f81"><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>
|
||||
@ -621,8 +621,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb16540e" class="outline-4">
|
||||
<h4 id="orgb16540e"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org249f8a3" class="outline-4">
|
||||
<h4 id="org249f8a3"><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>
|
||||
@ -638,8 +638,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge0f56a1" class="outline-4">
|
||||
<h4 id="orge0f56a1"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-orgacd5065" class="outline-4">
|
||||
<h4 id="orgacd5065"><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>
|
||||
@ -653,8 +653,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga6e603d" class="outline-4">
|
||||
<h4 id="orga6e603d"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org11a96f8" class="outline-4">
|
||||
<h4 id="org11a96f8"><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>
|
||||
@ -670,8 +670,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org96d995f" class="outline-4">
|
||||
<h4 id="org96d995f"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-orgcaf53ee" class="outline-4">
|
||||
<h4 id="orgcaf53ee"><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>
|
||||
@ -685,8 +685,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org33a912a" class="outline-4">
|
||||
<h4 id="org33a912a"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org309d0cb" class="outline-4">
|
||||
<h4 id="org309d0cb"><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>
|
||||
@ -703,8 +703,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f6e5a3" class="outline-3">
|
||||
<h3 id="org2f6e5a3"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org69349ba" class="outline-3">
|
||||
<h3 id="org69349ba"><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
|
||||
@ -728,12 +728,12 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org133c7f9" class="outline-3">
|
||||
<h3 id="org133c7f9"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org358c65c" class="outline-3">
|
||||
<h3 id="org358c65c"><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-org063be73" class="outline-4">
|
||||
<h4 id="org063be73"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org28a7732" class="outline-4">
|
||||
<h4 id="org28a7732"><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>
|
||||
@ -743,8 +743,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org83f44a9" class="outline-4">
|
||||
<h4 id="org83f44a9"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-orgc60740a" class="outline-4">
|
||||
<h4 id="orgc60740a"><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>
|
||||
@ -754,8 +754,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2bf9886" class="outline-4">
|
||||
<h4 id="org2bf9886"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org4a52e8a" class="outline-4">
|
||||
<h4 id="org4a52e8a"><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>
|
||||
@ -766,8 +766,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1318d9b" class="outline-3">
|
||||
<h3 id="org1318d9b"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org7cbc819" class="outline-3">
|
||||
<h3 id="org7cbc819"><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>
|
||||
@ -849,8 +849,8 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0f2ff68" class="outline-3">
|
||||
<h3 id="org0f2ff68"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div id="outline-container-orgc86d8de" class="outline-3">
|
||||
<h3 id="orgc86d8de"><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>,
|
||||
@ -874,12 +874,12 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf5a49fe" class="outline-2">
|
||||
<h2 id="orgf5a49fe"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org41c55d5" class="outline-2">
|
||||
<h2 id="org41c55d5"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org8162952" class="outline-3">
|
||||
<h3 id="org8162952"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org3e198b0" class="outline-3">
|
||||
<h3 id="org3e198b0"><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:
|
||||
@ -891,7 +891,7 @@ Matrix multiplication with a BLAS interface:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org7cbc5c6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3a6761d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1050,8 +1050,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org96781a2" class="outline-3">
|
||||
<h3 id="org96781a2"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-orgb0d6144" class="outline-3">
|
||||
<h3 id="orgb0d6144"><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>
|
||||
@ -1060,7 +1060,7 @@ 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="orgbf44e58" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org31bb338" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1246,8 +1246,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org175b0c2" class="outline-3">
|
||||
<h3 id="org175b0c2"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org23def4f" class="outline-3">
|
||||
<h3 id="org23def4f"><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:
|
||||
@ -1259,7 +1259,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org2c0d1d1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org99f5b42" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1353,8 +1353,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf42bb2d" class="outline-3">
|
||||
<h3 id="orgf42bb2d"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org4052828" class="outline-3">
|
||||
<h3 id="org4052828"><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
|
||||
@ -1372,7 +1372,7 @@ 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="orge3fe47a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2f2eb7d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1568,8 +1568,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8766a38" class="outline-3">
|
||||
<h3 id="org8766a38"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-org1077571" class="outline-3">
|
||||
<h3 id="org1077571"><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>
|
||||
@ -1579,7 +1579,7 @@ NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
|
||||
<table id="orgbee3d03" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2e7d974" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1701,13 +1701,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbf2ac69" class="outline-4">
|
||||
<h4 id="orgbf2ac69"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-org3fce13c" class="outline-4">
|
||||
<h4 id="org3fce13c"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf46be2b" class="outline-3">
|
||||
<h3 id="orgf46be2b"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org7f8460d" class="outline-3">
|
||||
<h3 id="org7f8460d"><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: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -1770,7 +1770,7 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-17 Fri 13:56</p>
|
||||
<p class="date">Created: 2023-03-30 Thu 10:35</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>
|
||||
<!-- 2023-03-17 Fri 13:56 -->
|
||||
<!-- 2023-03-30 Thu 10:35 -->
|
||||
<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="#orgc0cbbfb">1. Context handling</a>
|
||||
<li><a href="#org68d2456">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org80b0849">1.1. Data structure</a></li>
|
||||
<li><a href="#org777f21a">1.2. Creation</a></li>
|
||||
<li><a href="#org2a61365">1.3. Locking</a></li>
|
||||
<li><a href="#orgab463fb">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org6258b96">1.5. Destroy</a></li>
|
||||
<li><a href="#org837447f">1.1. Data structure</a></li>
|
||||
<li><a href="#org16154d3">1.2. Creation</a></li>
|
||||
<li><a href="#org2224c7c">1.3. Locking</a></li>
|
||||
<li><a href="#org9971039">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org0932f6e">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc0cbbfb" class="outline-2">
|
||||
<h2 id="orgc0cbbfb"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org68d2456" class="outline-2">
|
||||
<h2 id="org68d2456"><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="org864bdfd"><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="orgfff93fb"><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-org80b0849" class="outline-3">
|
||||
<h3 id="org80b0849"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org837447f" class="outline-3">
|
||||
<h3 id="org837447f"><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="#org777f21a"><code>qmckl_context_create</code></a> <a href="#org6258b96"><code>qmckl_context_destroy</code></a> and <a href="#orgab463fb"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org16154d3"><code>qmckl_context_create</code></a> <a href="#org0932f6e"><code>qmckl_context_destroy</code></a> and <a href="#org9971039"><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-org777f21a" class="outline-3">
|
||||
<h3 id="org777f21a"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org16154d3" class="outline-3">
|
||||
<h3 id="org16154d3"><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-org2a61365" class="outline-3">
|
||||
<h3 id="org2a61365"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org2224c7c" class="outline-3">
|
||||
<h3 id="org2224c7c"><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-orgab463fb" class="outline-3">
|
||||
<h3 id="orgab463fb"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org9971039" class="outline-3">
|
||||
<h3 id="org9971039"><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-org6258b96" class="outline-3">
|
||||
<h3 id="org6258b96"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org0932f6e" class="outline-3">
|
||||
<h3 id="org0932f6e"><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: 2023-03-17 Fri 13:56</p>
|
||||
<p class="date">Created: 2023-03-30 Thu 10:35</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>
|
||||
<!-- 2023-03-17 Fri 13:56 -->
|
||||
<!-- 2023-03-30 Thu 10:35 -->
|
||||
<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="#org45292fe">1. Context</a>
|
||||
<li><a href="#org3251e79">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgb5510c8">1.1. Data structure</a></li>
|
||||
<li><a href="#orgbbf8dfa">1.2. Access functions</a></li>
|
||||
<li><a href="#org520df78">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgce932a8">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org2b7b0a8">1.5. Test</a></li>
|
||||
<li><a href="#org9da3ecd">1.1. Data structure</a></li>
|
||||
<li><a href="#org3404820">1.2. Access functions</a></li>
|
||||
<li><a href="#org1f64ed4">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org813225e">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org067ef1c">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc029d2b">2. Computation</a>
|
||||
<li><a href="#org2aaa2a9">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org9b7a5c9">2.1. Determinant matrix</a>
|
||||
<li><a href="#orgeea7023">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orge84ec78">2.1.1. Get</a></li>
|
||||
<li><a href="#org8d6503c">2.1.2. Provide</a></li>
|
||||
<li><a href="#org418a569">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgd1c33fe">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgb37cee7">2.1.5. Test</a></li>
|
||||
<li><a href="#orge82446c">2.1.1. Get</a></li>
|
||||
<li><a href="#org7daee9f">2.1.2. Provide</a></li>
|
||||
<li><a href="#orga76ebed">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orge7868cf">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org0bab8b0">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgec1623d">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org958e77b">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org953aeee">2.2.1. Get</a></li>
|
||||
<li><a href="#orgc7f6a09">2.2.2. Provide</a></li>
|
||||
<li><a href="#orge9a57af">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orga1aa14c">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#orgfe7c858">2.2.1. Get</a></li>
|
||||
<li><a href="#orgd806373">2.2.2. Provide</a></li>
|
||||
<li><a href="#org5f8c237">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org8df74a3">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-org45292fe" class="outline-2">
|
||||
<h2 id="org45292fe"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org3251e79" class="outline-2">
|
||||
<h2 id="org3251e79"><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-orgb5510c8" class="outline-3">
|
||||
<h3 id="orgb5510c8"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org9da3ecd" class="outline-3">
|
||||
<h3 id="org9da3ecd"><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-orgbbf8dfa" class="outline-3">
|
||||
<h3 id="orgbbf8dfa"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org3404820" class="outline-3">
|
||||
<h3 id="org3404820"><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-org520df78" class="outline-3">
|
||||
<h3 id="org520df78"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org1f64ed4" class="outline-3">
|
||||
<h3 id="org1f64ed4"><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-orgce932a8" class="outline-3">
|
||||
<h3 id="orgce932a8"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org813225e" class="outline-3">
|
||||
<h3 id="org813225e"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org2b7b0a8" class="outline-3">
|
||||
<h3 id="org2b7b0a8"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org067ef1c" class="outline-3">
|
||||
<h3 id="org067ef1c"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc029d2b" class="outline-2">
|
||||
<h2 id="orgc029d2b"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org2aaa2a9" class="outline-2">
|
||||
<h2 id="org2aaa2a9"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org9b7a5c9" class="outline-3">
|
||||
<h3 id="org9b7a5c9"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-orgeea7023" class="outline-3">
|
||||
<h3 id="orgeea7023"><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-orge84ec78" class="outline-4">
|
||||
<h4 id="orge84ec78"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orge82446c" class="outline-4">
|
||||
<h4 id="orge82446c"><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-org8d6503c" class="outline-4">
|
||||
<h4 id="org8d6503c"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org7daee9f" class="outline-4">
|
||||
<h4 id="org7daee9f"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org418a569" class="outline-4">
|
||||
<h4 id="org418a569"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orga76ebed" class="outline-4">
|
||||
<h4 id="orga76ebed"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org12024ba" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org345501b" 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-orgd1c33fe" class="outline-4">
|
||||
<h4 id="orgd1c33fe"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orge7868cf" class="outline-4">
|
||||
<h4 id="orge7868cf"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="orgd3dbc47" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org71a95b3" 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-orgb37cee7" class="outline-4">
|
||||
<h4 id="orgb37cee7"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org0bab8b0" class="outline-4">
|
||||
<h4 id="org0bab8b0"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgec1623d" class="outline-3">
|
||||
<h3 id="orgec1623d"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org958e77b" class="outline-3">
|
||||
<h3 id="org958e77b"><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-org953aeee" class="outline-4">
|
||||
<h4 id="org953aeee"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgfe7c858" class="outline-4">
|
||||
<h4 id="orgfe7c858"><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-orgc7f6a09" class="outline-4">
|
||||
<h4 id="orgc7f6a09"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgd806373" class="outline-4">
|
||||
<h4 id="orgd806373"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge9a57af" class="outline-4">
|
||||
<h4 id="orge9a57af"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org5f8c237" class="outline-4">
|
||||
<h4 id="org5f8c237"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org54d92ac" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb6a0ede" 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-orga1aa14c" class="outline-4">
|
||||
<h4 id="orga1aa14c"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org8df74a3" class="outline-4">
|
||||
<h4 id="org8df74a3"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orgabc6026" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga94bc7c" 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: 2023-03-17 Fri 13:56</p>
|
||||
<p class="date">Created: 2023-03-30 Thu 10:35</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>
|
||||
<!-- 2023-03-17 Fri 13:56 -->
|
||||
<!-- 2023-03-30 Thu 10:35 -->
|
||||
<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="#org71ac62a">1. Squared distance</a>
|
||||
<li><a href="#org3b1e67c">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org48f9295">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org4ecf36d">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org1816956">1.1.1. Performance</a></li>
|
||||
<li><a href="#orged77bff">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf7572b8">2. Distance</a>
|
||||
<li><a href="#orgf13ff58">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgf72139a">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org5544fc5">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgd9e7c7f">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org8adbeb1">2.1.2. C header</a></li>
|
||||
<li><a href="#orgf6c07c1">2.1.3. Source</a></li>
|
||||
<li><a href="#org518b649">2.1.4. Performance</a></li>
|
||||
<li><a href="#org4fbce8e">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org0476aff">2.1.2. C header</a></li>
|
||||
<li><a href="#orgabbcd9c">2.1.3. Source</a></li>
|
||||
<li><a href="#orgc8fdbbf">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org495f6cc">3. Rescaled Distance</a>
|
||||
<li><a href="#orge06a3ca">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgbdb27f6">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#orga72b5f4">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org24098cb">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orge90d70c">3.1.2. C header</a></li>
|
||||
<li><a href="#org7366b57">3.1.3. Source</a></li>
|
||||
<li><a href="#orge210ce7">3.1.4. Performance</a></li>
|
||||
<li><a href="#org6989ab0">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org34c48d1">3.1.2. C header</a></li>
|
||||
<li><a href="#orga6ffdb3">3.1.3. Source</a></li>
|
||||
<li><a href="#orga911c1c">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd13be42">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#orgb9f773c">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgd5fbca5">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#orgdf0b2fe">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org71ac62a" class="outline-2">
|
||||
<h2 id="org71ac62a"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org3b1e67c" class="outline-2">
|
||||
<h2 id="org3b1e67c"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org48f9295" class="outline-3">
|
||||
<h3 id="org48f9295"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org4ecf36d" class="outline-3">
|
||||
<h3 id="org4ecf36d"><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="org4c03ebe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org904180c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -672,8 +672,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1816956" class="outline-4">
|
||||
<h4 id="org1816956"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-orged77bff" class="outline-4">
|
||||
<h4 id="orged77bff"><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
|
||||
@ -683,12 +683,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf7572b8" class="outline-2">
|
||||
<h2 id="orgf7572b8"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-orgf13ff58" class="outline-2">
|
||||
<h2 id="orgf13ff58"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgf72139a" class="outline-3">
|
||||
<h3 id="orgf72139a"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org5544fc5" class="outline-3">
|
||||
<h3 id="org5544fc5"><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
|
||||
@ -706,7 +706,7 @@ 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="orgb9496d6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1da0ea7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -807,8 +807,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd9e7c7f" class="outline-4">
|
||||
<h4 id="orgd9e7c7f"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org4fbce8e" class="outline-4">
|
||||
<h4 id="org4fbce8e"><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>
|
||||
@ -826,8 +826,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8adbeb1" class="outline-4">
|
||||
<h4 id="org8adbeb1"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org0476aff" class="outline-4">
|
||||
<h4 id="org0476aff"><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> (
|
||||
@ -847,8 +847,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf6c07c1" class="outline-4">
|
||||
<h4 id="orgf6c07c1"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgabbcd9c" class="outline-4">
|
||||
<h4 id="orgabbcd9c"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -1015,8 +1015,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org518b649" class="outline-4">
|
||||
<h4 id="org518b649"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgc8fdbbf" class="outline-4">
|
||||
<h4 id="orgc8fdbbf"><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.
|
||||
@ -1026,12 +1026,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org495f6cc" class="outline-2">
|
||||
<h2 id="org495f6cc"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-orge06a3ca" class="outline-2">
|
||||
<h2 id="orge06a3ca"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgbdb27f6" class="outline-3">
|
||||
<h3 id="orgbdb27f6"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-orga72b5f4" class="outline-3">
|
||||
<h3 id="orga72b5f4"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled</code> computes the matrix of the rescaled distances between all
|
||||
@ -1040,7 +1040,7 @@ pairs of points in two sets, one point within each set:
|
||||
|
||||
<p>
|
||||
\[
|
||||
C_{ij} = \left( 1 - \exp \left(-\kappa C_{ij} \right) \right)/\kappa
|
||||
C_{ij} = \frac{ 1 - e^{-\kappa r_{ij}}}{\kappa}
|
||||
\]
|
||||
</p>
|
||||
|
||||
@ -1049,7 +1049,7 @@ 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="org7990f6f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb383068" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1157,8 +1157,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org24098cb" class="outline-4">
|
||||
<h4 id="org24098cb"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org6989ab0" class="outline-4">
|
||||
<h4 id="org6989ab0"><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>
|
||||
@ -1176,8 +1176,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge90d70c" class="outline-4">
|
||||
<h4 id="orge90d70c"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org34c48d1" class="outline-4">
|
||||
<h4 id="org34c48d1"><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> (
|
||||
@ -1198,8 +1198,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7366b57" class="outline-4">
|
||||
<h4 id="org7366b57"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orga6ffdb3" class="outline-4">
|
||||
<h4 id="orga6ffdb3"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_rescaled_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -1369,8 +1369,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge210ce7" class="outline-4">
|
||||
<h4 id="orge210ce7"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orga911c1c" class="outline-4">
|
||||
<h4 id="orga911c1c"><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.
|
||||
@ -1379,12 +1379,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgd13be42" class="outline-2">
|
||||
<h2 id="orgd13be42"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-orgb9f773c" class="outline-2">
|
||||
<h2 id="orgb9f773c"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgd5fbca5" class="outline-3">
|
||||
<h3 id="orgd5fbca5"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-orgdf0b2fe" class="outline-3">
|
||||
<h3 id="orgdf0b2fe"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled_deriv_e</code> computes the matrix of the gradient and laplacian of the
|
||||
@ -1451,7 +1451,7 @@ 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="org3ecab1c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4429d2c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1789,7 +1789,7 @@ 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: 2023-03-17 Fri 13:56</p>
|
||||
<p class="date">Created: 2023-03-30 Thu 10:35</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>
|
||||
<!-- 2023-03-17 Fri 13:56 -->
|
||||
<!-- 2023-03-30 Thu 10:35 -->
|
||||
<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="#org2829300">1. Context</a>
|
||||
<li><a href="#orgda83383">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org893dacd">1.1. Data structure</a></li>
|
||||
<li><a href="#org0f709f0">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org10061c9">1.3. Access functions</a>
|
||||
<li><a href="#orgd9a0b21">1.1. Data structure</a></li>
|
||||
<li><a href="#org22674dd">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgec80367">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org838fa7f">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org497b8c3">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org18a7db0">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#orgdcae6fa">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org082abf4">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org7c5f795">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3e40133">1.4. Test</a></li>
|
||||
<li><a href="#org9c27d23">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb948bc9">2. Computation</a>
|
||||
<li><a href="#org15d6bbd">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org575d8c0">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org4943dc3">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org8246d98">2.1.1. Get</a></li>
|
||||
<li><a href="#org479c149">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgede47d8">2.1.3. Test</a></li>
|
||||
<li><a href="#org1e1b679">2.1.1. Get</a></li>
|
||||
<li><a href="#org52e572d">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgae81626">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbf1ef66">2.2. Electron-electron potential</a>
|
||||
<li><a href="#orgca8e550">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org7060e6f">2.2.1. Get</a></li>
|
||||
<li><a href="#orga0f3873">2.2.2. Compute</a></li>
|
||||
<li><a href="#org1b10661">2.2.3. Test</a></li>
|
||||
<li><a href="#orgcd7923d">2.2.1. Get</a></li>
|
||||
<li><a href="#orgd8e4f52">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgbd92029">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf009ad2">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#org8abf7d6">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org997d66c">2.3.1. Get</a></li>
|
||||
<li><a href="#org1aedfb5">2.3.2. Compute</a></li>
|
||||
<li><a href="#orge8b8ce8">2.3.3. Test</a></li>
|
||||
<li><a href="#orgba4968b">2.3.1. Get</a></li>
|
||||
<li><a href="#org1bd7852">2.3.2. Compute</a></li>
|
||||
<li><a href="#org1bba31c">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf20b0af">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#org5bd683f">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org93e457a">2.4.1. Get</a></li>
|
||||
<li><a href="#org1e51dd9">2.4.2. Compute</a></li>
|
||||
<li><a href="#org7f183e6">2.4.3. Test</a></li>
|
||||
<li><a href="#org5fabdc1">2.4.1. Get</a></li>
|
||||
<li><a href="#org98281c7">2.4.2. Compute</a></li>
|
||||
<li><a href="#org5241cb2">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org087ca02">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#orgef930e7">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2829300" class="outline-2">
|
||||
<h2 id="org2829300"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgda83383" class="outline-2">
|
||||
<h2 id="orgda83383"><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-org893dacd" class="outline-3">
|
||||
<h3 id="org893dacd"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgd9a0b21" class="outline-3">
|
||||
<h3 id="orgd9a0b21"><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-org0f709f0" class="outline-3">
|
||||
<h3 id="org0f709f0"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org22674dd" class="outline-3">
|
||||
<h3 id="org22674dd"><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-org10061c9" class="outline-3">
|
||||
<h3 id="org10061c9"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-orgec80367" class="outline-3">
|
||||
<h3 id="orgec80367"><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-org838fa7f" class="outline-4">
|
||||
<h4 id="org838fa7f"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-orgdcae6fa" class="outline-4">
|
||||
<h4 id="orgdcae6fa"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org497b8c3" class="outline-4">
|
||||
<h4 id="org497b8c3"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org082abf4" class="outline-4">
|
||||
<h4 id="org082abf4"><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-org18a7db0" class="outline-4">
|
||||
<h4 id="org18a7db0"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org7c5f795" class="outline-4">
|
||||
<h4 id="org7c5f795"><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
|
||||
@ -761,8 +761,8 @@ current points.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3e40133" class="outline-3">
|
||||
<h3 id="org3e40133"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org9c27d23" class="outline-3">
|
||||
<h3 id="org9c27d23"><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> */
|
||||
@ -841,8 +841,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb948bc9" class="outline-2">
|
||||
<h2 id="orgb948bc9"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org15d6bbd" class="outline-2">
|
||||
<h2 id="org15d6bbd"><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
|
||||
@ -855,12 +855,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org575d8c0" class="outline-3">
|
||||
<h3 id="org575d8c0"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org4943dc3" class="outline-3">
|
||||
<h3 id="org4943dc3"><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-org8246d98" class="outline-4">
|
||||
<h4 id="org8246d98"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org1e1b679" class="outline-4">
|
||||
<h4 id="org1e1b679"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance</span>);
|
||||
@ -869,10 +869,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org479c149" class="outline-4">
|
||||
<h4 id="org479c149"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org52e572d" class="outline-4">
|
||||
<h4 id="org52e572d"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgcc05ae9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga8c9d5e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,8 +977,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgede47d8" class="outline-4">
|
||||
<h4 id="orgede47d8"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgae81626" class="outline-4">
|
||||
<h4 id="orgae81626"><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>));
|
||||
@ -1012,8 +1012,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbf1ef66" class="outline-3">
|
||||
<h3 id="orgbf1ef66"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-orgca8e550" class="outline-3">
|
||||
<h3 id="orgca8e550"><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
|
||||
@ -1031,8 +1031,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7060e6f" class="outline-4">
|
||||
<h4 id="org7060e6f"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgcd7923d" class="outline-4">
|
||||
<h4 id="orgcd7923d"><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>);
|
||||
@ -1041,10 +1041,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga0f3873" class="outline-4">
|
||||
<h4 id="orga0f3873"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd8e4f52" class="outline-4">
|
||||
<h4 id="orgd8e4f52"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org3fc0c19" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org85177a0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1160,8 +1160,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b10661" class="outline-4">
|
||||
<h4 id="org1b10661"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgbd92029" class="outline-4">
|
||||
<h4 id="orgbd92029"><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];
|
||||
@ -1173,12 +1173,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf009ad2" class="outline-3">
|
||||
<h3 id="orgf009ad2"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org8abf7d6" class="outline-3">
|
||||
<h3 id="org8abf7d6"><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-org997d66c" class="outline-4">
|
||||
<h4 id="org997d66c"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgba4968b" class="outline-4">
|
||||
<h4 id="orgba4968b"><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>);
|
||||
@ -1187,10 +1187,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1aedfb5" class="outline-4">
|
||||
<h4 id="org1aedfb5"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org1bd7852" class="outline-4">
|
||||
<h4 id="org1bd7852"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orgefdec3a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcc170a3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1297,8 +1297,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge8b8ce8" class="outline-4">
|
||||
<h4 id="orge8b8ce8"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org1bba31c" class="outline-4">
|
||||
<h4 id="org1bba31c"><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">
|
||||
@ -1346,8 +1346,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf20b0af" class="outline-3">
|
||||
<h3 id="orgf20b0af"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org5bd683f" class="outline-3">
|
||||
<h3 id="org5bd683f"><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
|
||||
@ -1365,8 +1365,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org93e457a" class="outline-4">
|
||||
<h4 id="org93e457a"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org5fabdc1" class="outline-4">
|
||||
<h4 id="org5fabdc1"><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>);
|
||||
@ -1375,10 +1375,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e51dd9" class="outline-4">
|
||||
<h4 id="org1e51dd9"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org98281c7" class="outline-4">
|
||||
<h4 id="org98281c7"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org9fa7811" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org23a59c5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1512,8 +1512,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f183e6" class="outline-4">
|
||||
<h4 id="org7f183e6"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org5241cb2" class="outline-4">
|
||||
<h4 id="org5241cb2"><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];
|
||||
@ -1526,14 +1526,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org087ca02" class="outline-3">
|
||||
<h3 id="org087ca02"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-orgef930e7" class="outline-3">
|
||||
<h3 id="orgef930e7"><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: 2023-03-17 Fri 13:56</p>
|
||||
<p class="date">Created: 2023-03-30 Thu 10:35</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>
|
||||
<!-- 2023-03-17 Fri 13:56 -->
|
||||
<!-- 2023-03-30 Thu 10:35 -->
|
||||
<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="#orga1df685">-</a></li>
|
||||
<li><a href="#orgb474d1f">1. Decoding errors</a></li>
|
||||
<li><a href="#orgd0babda">2. Data structure in context</a></li>
|
||||
<li><a href="#org9efa07a">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org1a3a9bc">4. Get the error</a></li>
|
||||
<li><a href="#org0ac36dc">5. Failing</a></li>
|
||||
<li><a href="#orgd06c5db">6. Last error</a>
|
||||
<li><a href="#org1e12fb2">-</a></li>
|
||||
<li><a href="#org28fe9ff">1. Decoding errors</a></li>
|
||||
<li><a href="#orgaccaa31">2. Data structure in context</a></li>
|
||||
<li><a href="#org97824bf">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org0985b53">4. Get the error</a></li>
|
||||
<li><a href="#orgfa6716c">5. Failing</a></li>
|
||||
<li><a href="#org1257607">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#org3d5e3d3">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org416bc9c">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org200677a">7. Helper functions for debugging</a>
|
||||
<li><a href="#org3fa50b3">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#orga49fb56">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#org62ed425">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga1df685" class="outline-2">
|
||||
<h2 id="orga1df685">-</h2>
|
||||
<div class="outline-text-2" id="text-orga1df685">
|
||||
<div id="outline-container-org1e12fb2" class="outline-2">
|
||||
<h2 id="org1e12fb2">-</h2>
|
||||
<div class="outline-text-2" id="text-org1e12fb2">
|
||||
<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="org28753fb"><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="org153b6ad"><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="org6b9cd68" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcfd1ef8" 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-orgb474d1f" class="outline-2">
|
||||
<h2 id="orgb474d1f"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org28fe9ff" class="outline-2">
|
||||
<h2 id="org28fe9ff"><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-orgd0babda" class="outline-2">
|
||||
<h2 id="orgd0babda"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orgaccaa31" class="outline-2">
|
||||
<h2 id="orgaccaa31"><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-org9efa07a" class="outline-2">
|
||||
<h2 id="org9efa07a"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org97824bf" class="outline-2">
|
||||
<h2 id="org97824bf"><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-org1a3a9bc" class="outline-2">
|
||||
<h2 id="org1a3a9bc"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org0985b53" class="outline-2">
|
||||
<h2 id="org0985b53"><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-org0ac36dc" class="outline-2">
|
||||
<h2 id="org0ac36dc"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-orgfa6716c" class="outline-2">
|
||||
<h2 id="orgfa6716c"><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-orgd06c5db" class="outline-2">
|
||||
<h2 id="orgd06c5db"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-org1257607" class="outline-2">
|
||||
<h2 id="org1257607"><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-org3d5e3d3" class="outline-3">
|
||||
<h3 id="org3d5e3d3"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org416bc9c" class="outline-3">
|
||||
<h3 id="org416bc9c"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org200677a" class="outline-2">
|
||||
<h2 id="org200677a"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-org3fa50b3" class="outline-2">
|
||||
<h2 id="org3fa50b3"><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-orga49fb56" class="outline-3">
|
||||
<h3 id="orga49fb56"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org62ed425" class="outline-3">
|
||||
<h3 id="org62ed425"><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: 2023-03-17 Fri 13:56</p>
|
||||
<p class="date">Created: 2023-03-30 Thu 10:35</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>
|
||||
<!-- 2023-03-17 Fri 13:56 -->
|
||||
<!-- 2023-03-30 Thu 10:35 -->
|
||||
<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>
|
||||
@ -346,27 +346,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgb982d43">1. Python</a>
|
||||
<li><a href="#org91adbbf">1. Python</a>
|
||||
<ul>
|
||||
<li><a href="#org1db4d53">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
<li><a href="#orgd5e5d66">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org63f567c">2. Fortran</a>
|
||||
<li><a href="#org383de78">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org2f08225">2.1. Checking errors</a></li>
|
||||
<li><a href="#orgc0ebc20">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org4573b07">2.1. Checking errors</a></li>
|
||||
<li><a href="#org76032ad">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb982d43" class="outline-2">
|
||||
<h2 id="orgb982d43"><span class="section-number-2">1</span> Python</h2>
|
||||
<div id="outline-container-org91adbbf" class="outline-2">
|
||||
<h2 id="org91adbbf"><span class="section-number-2">1</span> Python</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org1db4d53" class="outline-3">
|
||||
<h3 id="org1db4d53"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div id="outline-container-orgd5e5d66" class="outline-3">
|
||||
<h3 id="orgd5e5d66"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
In this example, we will compute numerically the overlap
|
||||
@ -542,12 +542,12 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org63f567c" class="outline-2">
|
||||
<h2 id="org63f567c"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org383de78" class="outline-2">
|
||||
<h2 id="org383de78"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org2f08225" class="outline-3">
|
||||
<h3 id="org2f08225"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org4573b07" class="outline-3">
|
||||
<h3 id="org4573b07"><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
|
||||
@ -556,7 +556,7 @@ error in text format and exits the program.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90" id="orge2a2c04"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="orge817349"><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>
|
||||
@ -574,8 +574,8 @@ error in text format and exits the program.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc0ebc20" class="outline-3">
|
||||
<h3 id="orgc0ebc20"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org76032ad" class="outline-3">
|
||||
<h3 id="org76032ad"><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
|
||||
@ -794,7 +794,7 @@ 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: 2023-03-17 Fri 13:56</p>
|
||||
<p class="date">Created: 2023-03-30 Thu 10:35</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
1866
qmckl_jastrow.html
1866
qmckl_jastrow.html
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>
|
||||
<!-- 2023-03-17 Fri 13:56 -->
|
||||
<!-- 2023-03-30 Thu 10:35 -->
|
||||
<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="#org190034a">1. Context</a>
|
||||
<li><a href="#org9164c79">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org6e9c8eb">1.1. Data structure</a></li>
|
||||
<li><a href="#org47c788a">1.2. Access functions</a></li>
|
||||
<li><a href="#org5cb9571">1.1. Data structure</a></li>
|
||||
<li><a href="#org303a0aa">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5c5e94e">2. Computation</a>
|
||||
<li><a href="#org5a7435d">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org3b0dba3">2.1. Kinetic energy</a>
|
||||
<li><a href="#orgc165eec">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org5a0872b">2.1.1. Get</a></li>
|
||||
<li><a href="#org1b9aa71">2.1.2. Provide</a></li>
|
||||
<li><a href="#org8c16127">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org55f91b3">2.1.4. Test</a></li>
|
||||
<li><a href="#orge9da9dc">2.1.1. Get</a></li>
|
||||
<li><a href="#orge039ddc">2.1.2. Provide</a></li>
|
||||
<li><a href="#org6497088">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org1463505">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb99c3ef">2.2. Potential energy</a>
|
||||
<li><a href="#org7b42575">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgbcf9255">2.2.1. Get</a></li>
|
||||
<li><a href="#orgd3d637f">2.2.2. Provide</a></li>
|
||||
<li><a href="#org0446fb2">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org90a8cca">2.2.4. Test</a></li>
|
||||
<li><a href="#orgbb8a039">2.2.1. Get</a></li>
|
||||
<li><a href="#orgd4a1b4e">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgf782743">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org7ff6d4c">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9a5e490">2.3. Local energy</a>
|
||||
<li><a href="#org62c7822">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgfd988e2">2.3.1. Get</a></li>
|
||||
<li><a href="#orgee689d3">2.3.2. Provide</a></li>
|
||||
<li><a href="#org96480f8">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org1a5c107">2.3.4. Test</a></li>
|
||||
<li><a href="#org766fd4b">2.3.1. Get</a></li>
|
||||
<li><a href="#orgf6bfecb">2.3.2. Provide</a></li>
|
||||
<li><a href="#org926a07b">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org66063ba">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org11eabfa">2.4. Drift vector</a>
|
||||
<li><a href="#org35b937a">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org055bbf1">2.4.1. Get</a></li>
|
||||
<li><a href="#org32dd4aa">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgb7d564b">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org7cd87b4">2.4.4. Test</a></li>
|
||||
<li><a href="#orgc698200">2.4.1. Get</a></li>
|
||||
<li><a href="#orgbad464b">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgf494dd6">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgbaaa8df">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-org190034a" class="outline-2">
|
||||
<h2 id="org190034a"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org9164c79" class="outline-2">
|
||||
<h2 id="org9164c79"><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-org6e9c8eb" class="outline-3">
|
||||
<h3 id="org6e9c8eb"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org5cb9571" class="outline-3">
|
||||
<h3 id="org5cb9571"><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-org47c788a" class="outline-3">
|
||||
<h3 id="org47c788a"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org303a0aa" class="outline-3">
|
||||
<h3 id="org303a0aa"><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-org5c5e94e" class="outline-2">
|
||||
<h2 id="org5c5e94e"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org5a7435d" class="outline-2">
|
||||
<h2 id="org5a7435d"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org3b0dba3" class="outline-3">
|
||||
<h3 id="org3b0dba3"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-orgc165eec" class="outline-3">
|
||||
<h3 id="orgc165eec"><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-org5a0872b" class="outline-4">
|
||||
<h4 id="org5a0872b"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orge9da9dc" class="outline-4">
|
||||
<h4 id="orge9da9dc"><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-org1b9aa71" class="outline-4">
|
||||
<h4 id="org1b9aa71"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orge039ddc" class="outline-4">
|
||||
<h4 id="orge039ddc"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c16127" class="outline-4">
|
||||
<h4 id="org8c16127"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org6497088" class="outline-4">
|
||||
<h4 id="org6497088"><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="org3d4c6cc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org07dd1cd" 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-org55f91b3" class="outline-4">
|
||||
<h4 id="org55f91b3"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org1463505" class="outline-4">
|
||||
<h4 id="org1463505"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb99c3ef" class="outline-3">
|
||||
<h3 id="orgb99c3ef"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org7b42575" class="outline-3">
|
||||
<h3 id="org7b42575"><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-orgbcf9255" class="outline-4">
|
||||
<h4 id="orgbcf9255"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgbb8a039" class="outline-4">
|
||||
<h4 id="orgbb8a039"><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-orgd3d637f" class="outline-4">
|
||||
<h4 id="orgd3d637f"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgd4a1b4e" class="outline-4">
|
||||
<h4 id="orgd4a1b4e"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0446fb2" class="outline-4">
|
||||
<h4 id="org0446fb2"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-orgf782743" class="outline-4">
|
||||
<h4 id="orgf782743"><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="orgc727bc8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0bffd39" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org90a8cca" class="outline-4">
|
||||
<h4 id="org90a8cca"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org7ff6d4c" class="outline-4">
|
||||
<h4 id="org7ff6d4c"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org9a5e490" class="outline-3">
|
||||
<h3 id="org9a5e490"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org62c7822" class="outline-3">
|
||||
<h3 id="org62c7822"><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-orgfd988e2" class="outline-4">
|
||||
<h4 id="orgfd988e2"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org766fd4b" class="outline-4">
|
||||
<h4 id="org766fd4b"><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-orgee689d3" class="outline-4">
|
||||
<h4 id="orgee689d3"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgf6bfecb" class="outline-4">
|
||||
<h4 id="orgf6bfecb"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org96480f8" class="outline-4">
|
||||
<h4 id="org96480f8"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org926a07b" class="outline-4">
|
||||
<h4 id="org926a07b"><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="org65967b9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc620412" 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-org1a5c107" class="outline-4">
|
||||
<h4 id="org1a5c107"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org66063ba" class="outline-4">
|
||||
<h4 id="org66063ba"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org11eabfa" class="outline-3">
|
||||
<h3 id="org11eabfa"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org35b937a" class="outline-3">
|
||||
<h3 id="org35b937a"><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-org055bbf1" class="outline-4">
|
||||
<h4 id="org055bbf1"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgc698200" class="outline-4">
|
||||
<h4 id="orgc698200"><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-org32dd4aa" class="outline-4">
|
||||
<h4 id="org32dd4aa"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orgbad464b" class="outline-4">
|
||||
<h4 id="orgbad464b"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb7d564b" class="outline-4">
|
||||
<h4 id="orgb7d564b"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-orgf494dd6" class="outline-4">
|
||||
<h4 id="orgf494dd6"><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="org9b66bdd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1b478be" 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-org7cd87b4" class="outline-4">
|
||||
<h4 id="org7cd87b4"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-orgbaaa8df" class="outline-4">
|
||||
<h4 id="orgbaaa8df"><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: 2023-03-17 Fri 13:56</p>
|
||||
<p class="date">Created: 2023-03-30 Thu 10:35</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>
|
||||
<!-- 2023-03-17 Fri 13:56 -->
|
||||
<!-- 2023-03-30 Thu 10:35 -->
|
||||
<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="#org32550a4">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgd70ecd9">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgc9ca267">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org1942509">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#org2dedf59">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org7620f64">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgcc9ee55">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org848de93">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org32550a4" class="outline-2">
|
||||
<h2 id="org32550a4"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org2dedf59" class="outline-2">
|
||||
<h2 id="org2dedf59"><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-orgd70ecd9" class="outline-2">
|
||||
<h2 id="orgd70ecd9"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org7620f64" class="outline-2">
|
||||
<h2 id="org7620f64"><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-orgc9ca267" class="outline-2">
|
||||
<h2 id="orgc9ca267"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-orgcc9ee55" class="outline-2">
|
||||
<h2 id="orgcc9ee55"><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
|
||||
@ -550,8 +550,8 @@ allocation and needs to be updated.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org1942509" class="outline-2">
|
||||
<h2 id="org1942509"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-org848de93" class="outline-2">
|
||||
<h2 id="org848de93"><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
|
||||
@ -646,7 +646,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-17 Fri 13:56</p>
|
||||
<p class="date">Created: 2023-03-30 Thu 10:35</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
186
qmckl_mo.html
186
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>
|
||||
<!-- 2023-03-17 Fri 13:56 -->
|
||||
<!-- 2023-03-30 Thu 10:35 -->
|
||||
<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>
|
||||
@ -346,68 +346,68 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgbd396bb">1. Context</a>
|
||||
<li><a href="#org61158b7">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org84d6c36">1.1. Data structure</a></li>
|
||||
<li><a href="#orgda59088">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgb6a845b">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org5979e58">1.4. Access functions</a>
|
||||
<li><a href="#org69edf1c">1.1. Data structure</a></li>
|
||||
<li><a href="#orgfc9c055">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org797e439">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org16223ea">1.4. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgd9c5cbb">1.4.1. Fortran interfaces</a></li>
|
||||
<li><a href="#orgbc2dd62">1.4.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4a51bec">1.5. Update</a>
|
||||
<li><a href="#org3edbd95">1.5. Update</a>
|
||||
<ul>
|
||||
<li><a href="#org00044fd">1.5.1. Fortran interface</a></li>
|
||||
<li><a href="#orgf240211">1.5.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgae273ad">2. Computation</a>
|
||||
<li><a href="#org580b472">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orge6191ff">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org9b4529f">2.2. Computation of MOs: values only</a>
|
||||
<li><a href="#orge783df1">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org34bcb2e">2.2. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orge3cf6da">2.2.1. Get</a></li>
|
||||
<li><a href="#org9c72cef">2.2.2. Provide</a></li>
|
||||
<li><a href="#org917f85b">2.2.3. Compute</a></li>
|
||||
<li><a href="#org7460f42">2.2.4. HPC version</a></li>
|
||||
<li><a href="#org1ece4ff">2.2.1. Get</a></li>
|
||||
<li><a href="#org7766280">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgb7c01f6">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgd22c9bb">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5f1d57c">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org58a1b85">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org25c455a">2.3.1. Get</a></li>
|
||||
<li><a href="#org6f00d55">2.3.2. Provide</a></li>
|
||||
<li><a href="#orga4791fd">2.3.3. Compute</a></li>
|
||||
<li><a href="#org2f5bcfc">2.3.4. HPC version</a></li>
|
||||
<li><a href="#org36694d0">2.3.1. Get</a></li>
|
||||
<li><a href="#orgc35910a">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgbf2ffdc">2.3.3. Compute</a></li>
|
||||
<li><a href="#orgd160219">2.3.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org28b4b0e">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<li><a href="#orgcc1f102">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orge321e55">2.4.1. Compute</a></li>
|
||||
<li><a href="#orgc6588d4">2.4.2. HPC version</a></li>
|
||||
<li><a href="#orgd68bf68">2.4.1. Compute</a></li>
|
||||
<li><a href="#org10f67d2">2.4.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgce015f9">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#orga967b70">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org404e92b">2.5.1. Compute</a></li>
|
||||
<li><a href="#orgb461ee0">2.5.2. HPC version</a></li>
|
||||
<li><a href="#orgbc190cd">2.5.1. Compute</a></li>
|
||||
<li><a href="#org285738d">2.5.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga5de9a6">2.6. Rescaling of MO coefficients</a>
|
||||
<li><a href="#org21d9e09">2.6. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#org33224d0">2.6.1. Fortran interface</a></li>
|
||||
<li><a href="#orgc8e332d">2.6.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgff5d5f1">2.7. Test</a></li>
|
||||
<li><a href="#orga89e250">2.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbd396bb" class="outline-2">
|
||||
<h2 id="orgbd396bb"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org61158b7" class="outline-2">
|
||||
<h2 id="org61158b7"><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:
|
||||
@ -486,8 +486,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org84d6c36" class="outline-3">
|
||||
<h3 id="org84d6c36"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org69edf1c" class="outline-3">
|
||||
<h3 id="org69edf1c"><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> {
|
||||
@ -544,8 +544,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgda59088" class="outline-3">
|
||||
<h3 id="orgda59088"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgfc9c055" class="outline-3">
|
||||
<h3 id="orgfc9c055"><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
|
||||
@ -566,8 +566,8 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb6a845b" class="outline-3">
|
||||
<h3 id="orgb6a845b"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div id="outline-container-org797e439" class="outline-3">
|
||||
<h3 id="org797e439"><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
|
||||
@ -582,8 +582,8 @@ of the non-\(s\) AOs at the center.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5979e58" class="outline-3">
|
||||
<h3 id="org5979e58"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div id="outline-container-org16223ea" class="outline-3">
|
||||
<h3 id="org16223ea"><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
|
||||
@ -596,13 +596,13 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd9c5cbb" class="outline-4">
|
||||
<h4 id="orgd9c5cbb"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-orgbc2dd62" class="outline-4">
|
||||
<h4 id="orgbc2dd62"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4a51bec" class="outline-3">
|
||||
<h3 id="org4a51bec"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div id="outline-container-org3edbd95" class="outline-3">
|
||||
<h3 id="org3edbd95"><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
|
||||
@ -629,25 +629,25 @@ calculation. If the integer is non-zero, the MO will be kept.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org00044fd" class="outline-4">
|
||||
<h4 id="org00044fd"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgf240211" class="outline-4">
|
||||
<h4 id="orgf240211"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgae273ad" class="outline-2">
|
||||
<h2 id="orgae273ad"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org580b472" class="outline-2">
|
||||
<h2 id="org580b472"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orge6191ff" class="outline-3">
|
||||
<h3 id="orge6191ff"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
<div id="outline-container-orge783df1" class="outline-3">
|
||||
<h3 id="orge783df1"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-org9b4529f" class="outline-3">
|
||||
<h3 id="org9b4529f"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-org34bcb2e" class="outline-3">
|
||||
<h3 id="org34bcb2e"><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-orge3cf6da" class="outline-4">
|
||||
<h4 id="orge3cf6da"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org1ece4ff" class="outline-4">
|
||||
<h4 id="org1ece4ff"><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>
|
||||
@ -671,8 +671,8 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c72cef" class="outline-4">
|
||||
<h4 id="org9c72cef"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org7766280" class="outline-4">
|
||||
<h4 id="org7766280"><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>);
|
||||
@ -757,10 +757,10 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org917f85b" class="outline-4">
|
||||
<h4 id="org917f85b"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-orgb7c01f6" class="outline-4">
|
||||
<h4 id="orgb7c01f6"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orge19c6d7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6dcabdb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -915,8 +915,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7460f42" class="outline-4">
|
||||
<h4 id="org7460f42"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-orgd22c9bb" class="outline-4">
|
||||
<h4 id="orgd22c9bb"><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
|
||||
@ -1009,12 +1009,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5f1d57c" class="outline-3">
|
||||
<h3 id="org5f1d57c"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org58a1b85" class="outline-3">
|
||||
<h3 id="org58a1b85"><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-org25c455a" class="outline-4">
|
||||
<h4 id="org25c455a"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org36694d0" class="outline-4">
|
||||
<h4 id="org36694d0"><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>
|
||||
@ -1038,8 +1038,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6f00d55" class="outline-4">
|
||||
<h4 id="org6f00d55"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgc35910a" class="outline-4">
|
||||
<h4 id="orgc35910a"><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>);
|
||||
@ -1123,10 +1123,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga4791fd" class="outline-4">
|
||||
<h4 id="orga4791fd"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div id="outline-container-orgbf2ffdc" class="outline-4">
|
||||
<h4 id="orgbf2ffdc"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="org82e46d3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc9123bc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1299,8 +1299,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f5bcfc" class="outline-4">
|
||||
<h4 id="org2f5bcfc"><span class="section-number-4">2.3.4</span> HPC version</h4>
|
||||
<div id="outline-container-orgd160219" class="outline-4">
|
||||
<h4 id="orgd160219"><span class="section-number-4">2.3.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-3-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1446,14 +1446,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org28b4b0e" class="outline-3">
|
||||
<h3 id="org28b4b0e"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div id="outline-container-orgcc1f102" class="outline-3">
|
||||
<h3 id="orgcc1f102"><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-orge321e55" class="outline-4">
|
||||
<h4 id="orge321e55"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div id="outline-container-orgd68bf68" class="outline-4">
|
||||
<h4 id="orgd68bf68"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<table id="orgdcc6ef9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orged0c9da" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1692,8 +1692,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc6588d4" class="outline-4">
|
||||
<h4 id="orgc6588d4"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div id="outline-container-org10f67d2" class="outline-4">
|
||||
<h4 id="org10f67d2"><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
|
||||
@ -1818,14 +1818,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgce015f9" class="outline-3">
|
||||
<h3 id="orgce015f9"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-orga967b70" class="outline-3">
|
||||
<h3 id="orga967b70"><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-org404e92b" class="outline-4">
|
||||
<h4 id="org404e92b"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div id="outline-container-orgbc190cd" class="outline-4">
|
||||
<h4 id="orgbc190cd"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<table id="org2c71348" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc396dd9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2121,8 +2121,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb461ee0" class="outline-4">
|
||||
<h4 id="orgb461ee0"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div id="outline-container-org285738d" class="outline-4">
|
||||
<h4 id="org285738d"><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
|
||||
@ -2323,8 +2323,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga5de9a6" class="outline-3">
|
||||
<h3 id="orga5de9a6"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-org21d9e09" class="outline-3">
|
||||
<h3 id="org21d9e09"><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
|
||||
@ -2341,19 +2341,19 @@ correct range.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org33224d0" class="outline-4">
|
||||
<h4 id="org33224d0"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgc8e332d" class="outline-4">
|
||||
<h4 id="orgc8e332d"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgff5d5f1" class="outline-3">
|
||||
<h3 id="orgff5d5f1"><span class="section-number-3">2.7</span> Test</h3>
|
||||
<div id="outline-container-orga89e250" class="outline-3">
|
||||
<h3 id="orga89e250"><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: 2023-03-17 Fri 13:56</p>
|
||||
<p class="date">Created: 2023-03-30 Thu 10:35</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>
|
||||
<!-- 2023-03-17 Fri 13:56 -->
|
||||
<!-- 2023-03-30 Thu 10:35 -->
|
||||
<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="#org90ccf30">1. Context</a>
|
||||
<li><a href="#org0a74cbe">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgb88ab8a">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd7d7efa">1.2. Access functions</a></li>
|
||||
<li><a href="#org4abbd3b">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orge3d33d1">1.4. Test</a></li>
|
||||
<li><a href="#orgd80e758">1.1. Data structure</a></li>
|
||||
<li><a href="#org5ecd298">1.2. Access functions</a></li>
|
||||
<li><a href="#org980b8cd">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org47bb6e8">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1c9be88">2. Computation</a>
|
||||
<li><a href="#orge23698f">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org41c0517">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#orgb55a09f">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org0ba155a">2.1.1. Get</a></li>
|
||||
<li><a href="#orge4d3f16">2.1.2. Compute</a></li>
|
||||
<li><a href="#orga267553">2.1.3. Test</a></li>
|
||||
<li><a href="#org551a08d">2.1.1. Get</a></li>
|
||||
<li><a href="#orgdaf3e4c">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgf21fd15">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org574dbf6">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#orgc0d1f3a">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org8d0db95">2.2.1. Get</a></li>
|
||||
<li><a href="#org5279143">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgb96c300">2.2.3. Test</a></li>
|
||||
<li><a href="#orgf71cf3a">2.2.1. Get</a></li>
|
||||
<li><a href="#orge6c50fa">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgcac7374">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-org90ccf30" class="outline-2">
|
||||
<h2 id="org90ccf30"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org0a74cbe" class="outline-2">
|
||||
<h2 id="org0a74cbe"><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-orgb88ab8a" class="outline-3">
|
||||
<h3 id="orgb88ab8a"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgd80e758" class="outline-3">
|
||||
<h3 id="orgd80e758"><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-orgd7d7efa" class="outline-3">
|
||||
<h3 id="orgd7d7efa"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org5ecd298" class="outline-3">
|
||||
<h3 id="org5ecd298"><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-org4abbd3b" class="outline-3">
|
||||
<h3 id="org4abbd3b"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org980b8cd" class="outline-3">
|
||||
<h3 id="org980b8cd"><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-orge3d33d1" class="outline-3">
|
||||
<h3 id="orge3d33d1"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org47bb6e8" class="outline-3">
|
||||
<h3 id="org47bb6e8"><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-org1c9be88" class="outline-2">
|
||||
<h2 id="org1c9be88"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orge23698f" class="outline-2">
|
||||
<h2 id="orge23698f"><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-org41c0517" class="outline-3">
|
||||
<h3 id="org41c0517"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-orgb55a09f" class="outline-3">
|
||||
<h3 id="orgb55a09f"><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-org0ba155a" class="outline-4">
|
||||
<h4 id="org0ba155a"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org551a08d" class="outline-4">
|
||||
<h4 id="org551a08d"><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-orge4d3f16" class="outline-4">
|
||||
<h4 id="orge4d3f16"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgdaf3e4c" class="outline-4">
|
||||
<h4 id="orgdaf3e4c"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org86b456d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org64a1c9f" 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-orga267553" class="outline-4">
|
||||
<h4 id="orga267553"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgf21fd15" class="outline-4">
|
||||
<h4 id="orgf21fd15"><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-org574dbf6" class="outline-3">
|
||||
<h3 id="org574dbf6"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-orgc0d1f3a" class="outline-3">
|
||||
<h3 id="orgc0d1f3a"><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-org8d0db95" class="outline-4">
|
||||
<h4 id="org8d0db95"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgf71cf3a" class="outline-4">
|
||||
<h4 id="orgf71cf3a"><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-org5279143" class="outline-4">
|
||||
<h4 id="org5279143"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orge6c50fa" class="outline-4">
|
||||
<h4 id="orge6c50fa"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgc0dcd97" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc46f72f" 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-orgb96c300" class="outline-4">
|
||||
<h4 id="orgb96c300"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgcac7374" class="outline-4">
|
||||
<h4 id="orgcac7374"><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: 2023-03-17 Fri 13:56</p>
|
||||
<p class="date">Created: 2023-03-30 Thu 10:35</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>
|
||||
<!-- 2023-03-17 Fri 13:56 -->
|
||||
<!-- 2023-03-30 Thu 10:35 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Numerical precision</title>
|
||||
@ -346,16 +346,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org69edb3f">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org3d04871">2. Precision</a></li>
|
||||
<li><a href="#org8adc87d">3. Range</a></li>
|
||||
<li><a href="#orga0b48f7">4. Helper functions</a></li>
|
||||
<li><a href="#orgda8371e">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org4b0cfb2">2. Precision</a></li>
|
||||
<li><a href="#org6b9b9f5">3. Range</a></li>
|
||||
<li><a href="#orgf256589">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org69edb3f" class="outline-2">
|
||||
<h2 id="org69edb3f"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orgda8371e" class="outline-2">
|
||||
<h2 id="orgda8371e"><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
|
||||
@ -366,7 +366,7 @@ Arithmetic (IEEE 754),
|
||||
refers to the number of exponent bits.
|
||||
</p>
|
||||
|
||||
<table id="org5610c27" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd91b4b3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -410,8 +410,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d04871" class="outline-2">
|
||||
<h2 id="org3d04871"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org4b0cfb2" class="outline-2">
|
||||
<h2 id="org4b0cfb2"><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
|
||||
@ -498,8 +498,8 @@ numerical precision in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8adc87d" class="outline-2">
|
||||
<h2 id="org8adc87d"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org6b9b9f5" class="outline-2">
|
||||
<h2 id="org6b9b9f5"><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
|
||||
@ -574,8 +574,8 @@ range in a given context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orga0b48f7" class="outline-2">
|
||||
<h2 id="orga0b48f7"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-orgf256589" class="outline-2">
|
||||
<h2 id="orgf256589"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -594,7 +594,7 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-17 Fri 13:56</p>
|
||||
<p class="date">Created: 2023-03-30 Thu 10:35</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>
|
||||
<!-- 2023-03-17 Fri 13:56 -->
|
||||
<!-- 2023-03-30 Thu 10:35 -->
|
||||
<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="#org7b3a73b">1. Context</a>
|
||||
<li><a href="#org1d01a11">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org038796d">1.1. Data structure</a></li>
|
||||
<li><a href="#org740e7cf">1.2. Access functions</a>
|
||||
<li><a href="#org79d8baf">1.1. Data structure</a></li>
|
||||
<li><a href="#org312e9ff">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org6e36c83">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org4ec4ec7">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org77992c5">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgc267bf0">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb31eb86">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgf8e0c1c">1.4. Test</a></li>
|
||||
<li><a href="#org0145d5a">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgf1464e2">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7b3a73b" class="outline-2">
|
||||
<h2 id="org7b3a73b"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org1d01a11" class="outline-2">
|
||||
<h2 id="org1d01a11"><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-org038796d" class="outline-3">
|
||||
<h3 id="org038796d"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org79d8baf" class="outline-3">
|
||||
<h3 id="org79d8baf"><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-org740e7cf" class="outline-3">
|
||||
<h3 id="org740e7cf"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org312e9ff" class="outline-3">
|
||||
<h3 id="org312e9ff"><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-org6e36c83" class="outline-4">
|
||||
<h4 id="org6e36c83"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org77992c5" class="outline-4">
|
||||
<h4 id="org77992c5"><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-org4ec4ec7" class="outline-4">
|
||||
<h4 id="org4ec4ec7"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-orgc267bf0" class="outline-4">
|
||||
<h4 id="orgc267bf0"><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-orgb31eb86" class="outline-3">
|
||||
<h3 id="orgb31eb86"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org0145d5a" class="outline-3">
|
||||
<h3 id="org0145d5a"><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-orgf8e0c1c" class="outline-3">
|
||||
<h3 id="orgf8e0c1c"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgf1464e2" class="outline-3">
|
||||
<h3 id="orgf1464e2"><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: 2023-03-17 Fri 13:56</p>
|
||||
<p class="date">Created: 2023-03-30 Thu 10:35</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>
|
||||
<!-- 2023-03-17 Fri 13:56 -->
|
||||
<!-- 2023-03-30 Thu 10:35 -->
|
||||
<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>
|
||||
@ -346,76 +346,76 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgce2eddd">1. Headers</a></li>
|
||||
<li><a href="#org2b01813">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#orge91e0e7">1. Headers</a></li>
|
||||
<li><a href="#org4125de0">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#orgd4414da">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<li><a href="#org542be7e">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf54d2e9">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org439fc85">2.1.2. API</a></li>
|
||||
<li><a href="#org0b1bbdb">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org67916d4">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgda84750">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org82ba6a6">2.1.2. API</a></li>
|
||||
<li><a href="#orge0647c9">2.1.3. Requirements</a></li>
|
||||
<li><a href="#orga494d3e">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgd6c2faa">2.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org29a8277">2.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb17faed">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org0b57dcb">2.1.6. C sources</a></li>
|
||||
<li><a href="#org7a42841">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orge3412ee">2.1.8. Performance</a></li>
|
||||
<li><a href="#orgdfd0254">2.1.9. Tests</a></li>
|
||||
<li><a href="#orgbca651a">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgf80332b">2.1.6. C sources</a></li>
|
||||
<li><a href="#orgf742d8d">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org6f626b0">2.1.8. Performance</a></li>
|
||||
<li><a href="#orgfb79860">2.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga4245a6">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<li><a href="#org80a7f53">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<ul>
|
||||
<li><a href="#orgf882bab">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<li><a href="#org3bc5b2a">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<ul>
|
||||
<li><a href="#org18ee0e4">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org4a148de">3.1.2. API</a></li>
|
||||
<li><a href="#org49bd803">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org13884d2">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org25959f2">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org65b17da">3.1.2. API</a></li>
|
||||
<li><a href="#org5adbf0b">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org057e971">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org0aeab0c">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#orgecc2a41">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2090055">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org107a12c">3.1.6. C sources</a></li>
|
||||
<li><a href="#org15aacc7">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org9b6c652">3.1.8. Performance</a></li>
|
||||
<li><a href="#orgf897055">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org9b622cc">3.1.6. C sources</a></li>
|
||||
<li><a href="#orgc2caf13">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orge112696">3.1.8. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org61f53e6">4. Sherman-Morrison with Slagel Splitting</a>
|
||||
<li><a href="#org4cec976">4. Sherman-Morrison with Slagel Splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org32aaf85">4.1. <code>qmckl_sm_splitting</code></a>
|
||||
<li><a href="#org8797c98">4.1. <code>qmckl_sm_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org9a9310a">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org3067f73">4.1.2. API</a></li>
|
||||
<li><a href="#orgd04614d">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org870b918">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org4e590c0">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org4c31217">4.1.2. API</a></li>
|
||||
<li><a href="#orgdd915e4">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org1419fcd">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org57e1d2b">4.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org82941e9">4.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb50d9bb">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgc26141b">4.1.6. C source</a></li>
|
||||
<li><a href="#org52dd4f1">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org8171c6e">4.1.8. Performance…</a></li>
|
||||
<li><a href="#org1c8c1b5">4.1.9. Test</a></li>
|
||||
<li><a href="#orgbf99c08">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgd33886d">4.1.6. C source</a></li>
|
||||
<li><a href="#orgbc9c2b0">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org822bf9f">4.1.8. Performance…</a></li>
|
||||
<li><a href="#orgd067148">4.1.9. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org320d93f">5. End of files</a></li>
|
||||
<li><a href="#org2599630">5. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgce2eddd" class="outline-2">
|
||||
<h2 id="orgce2eddd"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-orge91e0e7" class="outline-2">
|
||||
<h2 id="orge91e0e7"><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>
|
||||
@ -437,17 +437,17 @@ This is the range that determines the how many high performance kernel instantce
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org2b01813" class="outline-2">
|
||||
<h2 id="org2b01813"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org4125de0" class="outline-2">
|
||||
<h2 id="org4125de0"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgd4414da" class="outline-3">
|
||||
<h3 id="orgd4414da"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div id="outline-container-org542be7e" class="outline-3">
|
||||
<h3 id="org542be7e"><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-orgf54d2e9" class="outline-4">
|
||||
<h4 id="orgf54d2e9"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgda84750" class="outline-4">
|
||||
<h4 id="orgda84750"><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
|
||||
@ -497,10 +497,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org439fc85" class="outline-4">
|
||||
<h4 id="org439fc85"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div id="outline-container-org82ba6a6" class="outline-4">
|
||||
<h4 id="org82ba6a6"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org4f8908b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcdab486" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -588,8 +588,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0b1bbdb" class="outline-4">
|
||||
<h4 id="org0b1bbdb"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orge0647c9" class="outline-4">
|
||||
<h4 id="orge0647c9"><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>
|
||||
@ -605,8 +605,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org67916d4" class="outline-4">
|
||||
<h4 id="org67916d4"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orga494d3e" class="outline-4">
|
||||
<h4 id="orga494d3e"><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
|
||||
@ -700,8 +700,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd6c2faa" class="outline-5">
|
||||
<h5 id="orgd6c2faa"><span class="section-number-5">2.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org29a8277" class="outline-5">
|
||||
<h5 id="org29a8277"><span class="section-number-5">2.1.4.1</span> C interface to the pedagogical kernel (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
|
||||
@ -713,8 +713,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb17faed" class="outline-4">
|
||||
<h4 id="orgb17faed"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgbca651a" class="outline-4">
|
||||
<h4 id="orgbca651a"><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> (
|
||||
@ -760,8 +760,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0b57dcb" class="outline-4">
|
||||
<h4 id="org0b57dcb"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgf80332b" class="outline-4">
|
||||
<h4 id="orgf80332b"><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.
|
||||
@ -879,7 +879,7 @@ 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="org6c19053"><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="orgbf647b9"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_naive_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
@ -955,7 +955,7 @@ 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="org0018edb"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgfc19d09"><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>
|
||||
@ -1039,7 +1039,7 @@ 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="orga42bb37"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org5ecc0e8"><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>
|
||||
@ -2679,14 +2679,14 @@ Python script that generated C switch cases that call individual kernel instance
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a42841" class="outline-4">
|
||||
<h4 id="org7a42841"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgf742d8d" class="outline-4">
|
||||
<h4 id="orgf742d8d"><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-orge3412ee" class="outline-4">
|
||||
<h4 id="orge3412ee"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org6f626b0" class="outline-4">
|
||||
<h4 id="org6f626b0"><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
|
||||
@ -2695,8 +2695,8 @@ can never resolve a situation where applying the update causes singular behaviou
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgdfd0254" class="outline-4">
|
||||
<h4 id="orgdfd0254"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orgfb79860" class="outline-4">
|
||||
<h4 id="orgfb79860"><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
|
||||
@ -2764,17 +2764,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orga4245a6" class="outline-2">
|
||||
<h2 id="orga4245a6"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div id="outline-container-org80a7f53" class="outline-2">
|
||||
<h2 id="org80a7f53"><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-orgf882bab" class="outline-3">
|
||||
<h3 id="orgf882bab"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div id="outline-container-org3bc5b2a" class="outline-3">
|
||||
<h3 id="org3bc5b2a"><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-org18ee0e4" class="outline-4">
|
||||
<h4 id="org18ee0e4"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org25959f2" class="outline-4">
|
||||
<h4 id="org25959f2"><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.
|
||||
@ -2802,10 +2802,10 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4a148de" class="outline-4">
|
||||
<h4 id="org4a148de"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div id="outline-container-org65b17da" class="outline-4">
|
||||
<h4 id="org65b17da"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="org3beff4f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb64e1b5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2914,8 +2914,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org49bd803" class="outline-4">
|
||||
<h4 id="org49bd803"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org5adbf0b" class="outline-4">
|
||||
<h4 id="org5adbf0b"><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>
|
||||
@ -2932,8 +2932,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org13884d2" class="outline-4">
|
||||
<h4 id="org13884d2"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org057e971" class="outline-4">
|
||||
<h4 id="org057e971"><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
|
||||
@ -3054,8 +3054,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0aeab0c" class="outline-5">
|
||||
<h5 id="org0aeab0c"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-orgecc2a41" class="outline-5">
|
||||
<h5 id="orgecc2a41"><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
|
||||
@ -3068,8 +3068,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2090055" class="outline-4">
|
||||
<h4 id="org2090055"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgf897055" class="outline-4">
|
||||
<h4 id="orgf897055"><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> (
|
||||
@ -3124,8 +3124,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org107a12c" class="outline-4">
|
||||
<h4 id="org107a12c"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org9b622cc" class="outline-4">
|
||||
<h4 id="org9b622cc"><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>(
|
||||
@ -3214,7 +3214,7 @@ 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="org9493cff"><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="org8f54520"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_splitting_core_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
@ -3298,7 +3298,7 @@ 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="org9d2b664"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org0916daf"><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>
|
||||
@ -3390,7 +3390,7 @@ 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="orgce3ab52"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org99da2d4"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -5379,14 +5379,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org15aacc7" class="outline-4">
|
||||
<h4 id="org15aacc7"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgc2caf13" class="outline-4">
|
||||
<h4 id="orgc2caf13"><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-org9b6c652" class="outline-4">
|
||||
<h4 id="org9b6c652"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orge112696" class="outline-4">
|
||||
<h4 id="orge112696"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-8">
|
||||
<p>
|
||||
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
||||
@ -5398,17 +5398,17 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org61f53e6" class="outline-2">
|
||||
<h2 id="org61f53e6"><span class="section-number-2">4</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div id="outline-container-org4cec976" class="outline-2">
|
||||
<h2 id="org4cec976"><span class="section-number-2">4</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org32aaf85" class="outline-3">
|
||||
<h3 id="org32aaf85"><span class="section-number-3">4.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div id="outline-container-org8797c98" class="outline-3">
|
||||
<h3 id="org8797c98"><span class="section-number-3">4.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9a9310a" class="outline-4">
|
||||
<h4 id="org9a9310a"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org4e590c0" class="outline-4">
|
||||
<h4 id="org4e590c0"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-4-1-1">
|
||||
<p>
|
||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
||||
@ -5432,10 +5432,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3067f73" class="outline-4">
|
||||
<h4 id="org3067f73"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div id="outline-container-org4c31217" class="outline-4">
|
||||
<h4 id="org4c31217"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<table id="orged04b16" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb12dd38" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5523,8 +5523,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd04614d" class="outline-4">
|
||||
<h4 id="orgd04614d"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgdd915e4" class="outline-4">
|
||||
<h4 id="orgdd915e4"><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>
|
||||
@ -5539,8 +5539,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org870b918" class="outline-4">
|
||||
<h4 id="org870b918"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org1419fcd" class="outline-4">
|
||||
<h4 id="org1419fcd"><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
|
||||
@ -5623,8 +5623,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org57e1d2b" class="outline-5">
|
||||
<h5 id="org57e1d2b"><span class="section-number-5">4.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org82941e9" class="outline-5">
|
||||
<h5 id="org82941e9"><span class="section-number-5">4.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-4-1-4-1">
|
||||
<p>
|
||||
The following Fortran function <code>qmckl_sm_splitting_core_doc</code> makes sure
|
||||
@ -5637,8 +5637,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb50d9bb" class="outline-4">
|
||||
<h4 id="orgb50d9bb"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgbf99c08" class="outline-4">
|
||||
<h4 id="orgbf99c08"><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_sm_splitting</span> (
|
||||
@ -5684,11 +5684,11 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc26141b" class="outline-4">
|
||||
<h4 id="orgc26141b"><span class="section-number-4">4.1.6</span> C source</h4>
|
||||
<div id="outline-container-orgd33886d" class="outline-4">
|
||||
<h4 id="orgd33886d"><span class="section-number-4">4.1.6</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-4-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="orga42ac26"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org5c4de8e"><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>
|
||||
@ -6096,14 +6096,14 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org52dd4f1" class="outline-4">
|
||||
<h4 id="org52dd4f1"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgbc9c2b0" class="outline-4">
|
||||
<h4 id="orgbc9c2b0"><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-org8171c6e" class="outline-4">
|
||||
<h4 id="org8171c6e"><span class="section-number-4">4.1.8</span> Performance…</h4>
|
||||
<div id="outline-container-org822bf9f" class="outline-4">
|
||||
<h4 id="org822bf9f"><span class="section-number-4">4.1.8</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-4-1-8">
|
||||
<p>
|
||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
||||
@ -6111,8 +6111,8 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1c8c1b5" class="outline-4">
|
||||
<h4 id="org1c8c1b5"><span class="section-number-4">4.1.9</span> Test</h4>
|
||||
<div id="outline-container-orgd067148" class="outline-4">
|
||||
<h4 id="orgd067148"><span class="section-number-4">4.1.9</span> Test</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>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -6150,8 +6150,8 @@ rc = QMCKL_SUCCESS;
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-org320d93f" class="outline-2">
|
||||
<h2 id="org320d93f"><span class="section-number-2">5</span> End of files</h2>
|
||||
<div id="outline-container-org2599630" class="outline-2">
|
||||
<h2 id="org2599630"><span class="section-number-2">5</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<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);
|
||||
@ -6165,7 +6165,7 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-17 Fri 13:56</p>
|
||||
<p class="date">Created: 2023-03-30 Thu 10:35</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>
|
||||
<!-- 2023-03-17 Fri 13:56 -->
|
||||
<!-- 2023-03-30 Thu 10:35 -->
|
||||
<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="#org2c193b1">1. CHBrClF</a>
|
||||
<li><a href="#org1ee9300">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#orgce32710">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orge5c3eca">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org06defb4">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgee85114">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#orgffb67d5">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org6852473">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgb2b99f3">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org0f26dfb">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org878f697">2. N2</a>
|
||||
<li><a href="#org8bd287f">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org0f57507">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org37318cb">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgaab4446">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#orgc5f49e2">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org65a4cfd">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgd1f73bf">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c193b1" class="outline-2">
|
||||
<h2 id="org2c193b1"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org1ee9300" class="outline-2">
|
||||
<h2 id="org1ee9300"><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-orgce32710" class="outline-3">
|
||||
<h3 id="orgce32710"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgffb67d5" class="outline-3">
|
||||
<h3 id="orgffb67d5"><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-orge5c3eca" class="outline-3">
|
||||
<h3 id="orge5c3eca"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org6852473" class="outline-3">
|
||||
<h3 id="org6852473"><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-org06defb4" class="outline-3">
|
||||
<h3 id="org06defb4"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgb2b99f3" class="outline-3">
|
||||
<h3 id="orgb2b99f3"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">chbrclf_mo_num</span> ((<span style="color: #228b22;">int64_t</span>) 224)
|
||||
@ -60226,8 +60226,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgee85114" class="outline-3">
|
||||
<h3 id="orgee85114"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org0f26dfb" class="outline-3">
|
||||
<h3 id="org0f26dfb"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60386,8 +60386,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org878f697" class="outline-2">
|
||||
<h2 id="org878f697"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org8bd287f" class="outline-2">
|
||||
<h2 id="org8bd287f"><span class="section-number-2">2</span> N2</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60428,8 +60428,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0f57507" class="outline-3">
|
||||
<h3 id="org0f57507"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgc5f49e2" class="outline-3">
|
||||
<h3 id="orgc5f49e2"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<pre class="example">
|
||||
2
|
||||
@ -60456,8 +60456,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org37318cb" class="outline-3">
|
||||
<h3 id="org37318cb"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org65a4cfd" class="outline-3">
|
||||
<h3 id="org65a4cfd"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60486,8 +60486,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaab4446" class="outline-3">
|
||||
<h3 id="orgaab4446"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-orgd1f73bf" class="outline-3">
|
||||
<h3 id="orgd1f73bf"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60586,7 +60586,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2023-03-17 Fri 13:56</p>
|
||||
<p class="date">Created: 2023-03-30 Thu 10:35</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>
|
||||
<!-- 2023-03-17 Fri 13:56 -->
|
||||
<!-- 2023-03-30 Thu 10:35 -->
|
||||
<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="#orgc590746">1. Local functions</a>
|
||||
<li><a href="#org2b8fc28">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org0c4466a">1.1. Open file</a></li>
|
||||
<li><a href="#org29738bf">1.2. Electron</a></li>
|
||||
<li><a href="#org733a6a1">1.3. Nucleus</a>
|
||||
<li><a href="#orgc31b8f7">1.1. Open file</a></li>
|
||||
<li><a href="#org88e761d">1.2. Electron</a></li>
|
||||
<li><a href="#orgf1d9eef">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org2e84d7b">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org3455423">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgf7eca42">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org854234d">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org5e6ec70">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org41dada8">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgffc0917">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org5fbdd30">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org63d4b89">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org5c15675">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgb973cca">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgd7bbaa6">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org00ad54c">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org7325ce1">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org8ea60a7">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgb891c5d">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgba17185">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org700a868">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org296e240">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org33fec64">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org29e47eb">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org4f99d1c">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org017de93">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgf4e0f02">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org6bfd5b4">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orge60d144">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org1a82c91">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgf547dda">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org6d260fd">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org1caec25">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org0917233">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org5979c41">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgd94f1ce">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org51932c6">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org1ddb6d3">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org070abb3">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7ffb917">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org94d11a9">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#orgc8ae256">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org2989c5d">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org9d01ef3">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org3d3a868">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9f1152c">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#orgdde6e6c">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge3e9130">2. Read everything</a></li>
|
||||
<li><a href="#org041df1c">3. Test</a>
|
||||
<li><a href="#org414543d">2. Read everything</a></li>
|
||||
<li><a href="#org750e07a">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org50f62e4">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org2cd5264">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgcb60b4e">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org5428afd">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org3127e66">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgca047e6">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org4773103">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org6fa6537">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-orgc590746" class="outline-2">
|
||||
<h2 id="orgc590746"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org2b8fc28" class="outline-2">
|
||||
<h2 id="org2b8fc28"><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-org0c4466a" class="outline-3">
|
||||
<h3 id="org0c4466a"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-orgc31b8f7" class="outline-3">
|
||||
<h3 id="orgc31b8f7"><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-org29738bf" class="outline-3">
|
||||
<h3 id="org29738bf"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org88e761d" class="outline-3">
|
||||
<h3 id="org88e761d"><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-org733a6a1" class="outline-3">
|
||||
<h3 id="org733a6a1"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orgf1d9eef" class="outline-3">
|
||||
<h3 id="orgf1d9eef"><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-org2e84d7b" class="outline-4">
|
||||
<h4 id="org2e84d7b"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org854234d" class="outline-4">
|
||||
<h4 id="org854234d"><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-org3455423" class="outline-4">
|
||||
<h4 id="org3455423"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org5e6ec70" class="outline-4">
|
||||
<h4 id="org5e6ec70"><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-orgf7eca42" class="outline-4">
|
||||
<h4 id="orgf7eca42"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org41dada8" class="outline-4">
|
||||
<h4 id="org41dada8"><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-orgffc0917" class="outline-3">
|
||||
<h3 id="orgffc0917"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org5fbdd30" class="outline-3">
|
||||
<h3 id="org5fbdd30"><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-org63d4b89" class="outline-4">
|
||||
<h4 id="org63d4b89"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org017de93" class="outline-4">
|
||||
<h4 id="org017de93"><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-org5c15675" class="outline-4">
|
||||
<h4 id="org5c15675"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-orgf4e0f02" class="outline-4">
|
||||
<h4 id="orgf4e0f02"><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-orgb973cca" class="outline-4">
|
||||
<h4 id="orgb973cca"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org6bfd5b4" class="outline-4">
|
||||
<h4 id="org6bfd5b4"><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-orgd7bbaa6" class="outline-4">
|
||||
<h4 id="orgd7bbaa6"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-orge60d144" class="outline-4">
|
||||
<h4 id="orge60d144"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span> = 0LL;
|
||||
@ -770,8 +770,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org00ad54c" class="outline-4">
|
||||
<h4 id="org00ad54c"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org1a82c91" class="outline-4">
|
||||
<h4 id="org1a82c91"><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-org7325ce1" class="outline-4">
|
||||
<h4 id="org7325ce1"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-orgf547dda" class="outline-4">
|
||||
<h4 id="orgf547dda"><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-org8ea60a7" class="outline-4">
|
||||
<h4 id="org8ea60a7"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org6d260fd" class="outline-4">
|
||||
<h4 id="org6d260fd"><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-orgb891c5d" class="outline-4">
|
||||
<h4 id="orgb891c5d"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org1caec25" class="outline-4">
|
||||
<h4 id="org1caec25"><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">{
|
||||
@ -1068,8 +1068,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgba17185" class="outline-4">
|
||||
<h4 id="orgba17185"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org0917233" class="outline-4">
|
||||
<h4 id="org0917233"><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">{
|
||||
@ -1149,8 +1149,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org700a868" class="outline-4">
|
||||
<h4 id="org700a868"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org5979c41" class="outline-4">
|
||||
<h4 id="org5979c41"><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">{
|
||||
@ -1195,8 +1195,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org296e240" class="outline-4">
|
||||
<h4 id="org296e240"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orgd94f1ce" class="outline-4">
|
||||
<h4 id="orgd94f1ce"><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">{
|
||||
@ -1241,8 +1241,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org33fec64" class="outline-4">
|
||||
<h4 id="org33fec64"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org51932c6" class="outline-4">
|
||||
<h4 id="org51932c6"><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">{
|
||||
@ -1287,8 +1287,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org29e47eb" class="outline-4">
|
||||
<h4 id="org29e47eb"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org1ddb6d3" class="outline-4">
|
||||
<h4 id="org1ddb6d3"><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">{
|
||||
@ -1333,8 +1333,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4f99d1c" class="outline-4">
|
||||
<h4 id="org4f99d1c"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org070abb3" class="outline-4">
|
||||
<h4 id="org070abb3"><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">{
|
||||
@ -1389,8 +1389,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org7ffb917" class="outline-3">
|
||||
<h3 id="org7ffb917"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org94d11a9" class="outline-3">
|
||||
<h3 id="org94d11a9"><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.
|
||||
@ -1416,8 +1416,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc8ae256" class="outline-4">
|
||||
<h4 id="orgc8ae256"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org9d01ef3" class="outline-4">
|
||||
<h4 id="org9d01ef3"><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;
|
||||
@ -1440,8 +1440,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2989c5d" class="outline-4">
|
||||
<h4 id="org2989c5d"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org3d3a868" class="outline-4">
|
||||
<h4 id="org3d3a868"><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">{
|
||||
@ -1490,12 +1490,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9f1152c" class="outline-3">
|
||||
<h3 id="org9f1152c"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-orgdde6e6c" class="outline-3">
|
||||
<h3 id="orgdde6e6c"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge3e9130" class="outline-2">
|
||||
<h2 id="orge3e9130"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org414543d" class="outline-2">
|
||||
<h2 id="org414543d"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1570,8 +1570,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org041df1c" class="outline-2">
|
||||
<h2 id="org041df1c"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org750e07a" class="outline-2">
|
||||
<h2 id="org750e07a"><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
|
||||
@ -1595,8 +1595,8 @@ rc = qmckl_trexio_read(context, filename, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org50f62e4" class="outline-4">
|
||||
<h4 id="org50f62e4"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org3127e66" class="outline-4">
|
||||
<h4 id="org3127e66"><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>);
|
||||
@ -1614,8 +1614,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2cd5264" class="outline-4">
|
||||
<h4 id="org2cd5264"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-orgca047e6" class="outline-4">
|
||||
<h4 id="orgca047e6"><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>);
|
||||
@ -1655,8 +1655,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcb60b4e" class="outline-4">
|
||||
<h4 id="orgcb60b4e"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org4773103" class="outline-4">
|
||||
<h4 id="org4773103"><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>);
|
||||
@ -1764,8 +1764,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5428afd" class="outline-4">
|
||||
<h4 id="org5428afd"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org6fa6537" class="outline-4">
|
||||
<h4 id="org6fa6537"><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>);
|
||||
@ -1796,7 +1796,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-03-17 Fri 13:56</p>
|
||||
<p class="date">Created: 2023-03-30 Thu 10:35</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>
|
||||
<!-- 2023-03-17 Fri 13:56 -->
|
||||
<!-- 2023-03-30 Thu 10:35 -->
|
||||
<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="#org23092af">1. Verificarlo probes</a>
|
||||
<li><a href="#org4fd0890">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orga330e07">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orga91b446">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org98a261f">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgfea4ad0">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org4b3623a">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orge821737">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org793fdf7">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgd695efd">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org61ee6dd">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org76c516c">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="#orgb6c676f">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org8332a99">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org23092af" class="outline-2">
|
||||
<h2 id="org23092af"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org4fd0890" class="outline-2">
|
||||
<h2 id="org4fd0890"><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-orga330e07" class="outline-3">
|
||||
<h3 id="orga330e07"><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-orge821737" class="outline-3">
|
||||
<h3 id="orge821737"><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-orga91b446" class="outline-3">
|
||||
<h3 id="orga91b446"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org793fdf7" class="outline-3">
|
||||
<h3 id="org793fdf7"><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-org98a261f" class="outline-3">
|
||||
<h3 id="org98a261f"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-orgd695efd" class="outline-3">
|
||||
<h3 id="orgd695efd"><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-orgfea4ad0" class="outline-3">
|
||||
<h3 id="orgfea4ad0"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org61ee6dd" class="outline-3">
|
||||
<h3 id="org61ee6dd"><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-org4b3623a" class="outline-3">
|
||||
<h3 id="org4b3623a"><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-org76c516c" class="outline-3">
|
||||
<h3 id="org76c516c"><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-orgb6c676f" class="outline-2">
|
||||
<h2 id="orgb6c676f"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org8332a99" class="outline-2">
|
||||
<h2 id="org8332a99"><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: 2023-03-17 Fri 13:56</p>
|
||||
<p class="date">Created: 2023-03-30 Thu 10:35</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