mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-11-03 12:43:57 +01:00
Deploying to gh-pages from @ TREX-CoE/qmckl@3cef6da499 🚀
This commit is contained in:
scemama
parent
4ea7b75a86
commit
d67efd3d60
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-13 Thu 09:55 -->
|
||||
<!-- 2022-10-13 Thu 12:15 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>QMCkl source code documentation</title>
|
||||
@ -362,7 +362,7 @@ and bug reports should be submitted at
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 09:55</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 12:15</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-13 Thu 09:55 -->
|
||||
<!-- 2022-10-13 Thu 12:15 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Introduction</title>
|
||||
@ -333,36 +333,36 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgd6e4b27">1. Installing QMCkl</a>
|
||||
<li><a href="#org031374b">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org7fa4d45">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org8d7c64d">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org1be6fdc">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org5feb859">1.2. Installing from the source repository (for developers)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6b3aa62">2. Using QMCkl</a></li>
|
||||
<li><a href="#orgb242e09">3. Developing in QMCkl</a>
|
||||
<li><a href="#orgad0b8cd">2. Using QMCkl</a></li>
|
||||
<li><a href="#org2bbdfac">3. Developing in QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org6025574">3.1. Literate programming</a></li>
|
||||
<li><a href="#org4f738a7">3.2. Source code editing</a></li>
|
||||
<li><a href="#orgc16dde3">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org9ca7637">3.4. Coding rules</a></li>
|
||||
<li><a href="#org960070c">3.5. Design of the library</a></li>
|
||||
<li><a href="#org0570c29">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org88dfbf5">3.7. Application programming interface</a></li>
|
||||
<li><a href="#orgf449ae2">3.8. Global state</a></li>
|
||||
<li><a href="#orgd2a71d7">3.9. Headers</a></li>
|
||||
<li><a href="#org9d46b70">3.10. Low-level functions</a></li>
|
||||
<li><a href="#orgab0c5d6">3.11. High-level functions</a></li>
|
||||
<li><a href="#orgb5ed40e">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org0138c9c">3.13. Algorithms</a></li>
|
||||
<li><a href="#orgffd8648">3.1. Literate programming</a></li>
|
||||
<li><a href="#org1eda4ce">3.2. Source code editing</a></li>
|
||||
<li><a href="#orgb3b1470">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org316f9ca">3.4. Coding rules</a></li>
|
||||
<li><a href="#orgc7923c2">3.5. Design of the library</a></li>
|
||||
<li><a href="#org5577261">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org3f66d3a">3.7. Application programming interface</a></li>
|
||||
<li><a href="#orgc43f1c6">3.8. Global state</a></li>
|
||||
<li><a href="#orga51666e">3.9. Headers</a></li>
|
||||
<li><a href="#org554bdb3">3.10. Low-level functions</a></li>
|
||||
<li><a href="#orgf30c99d">3.11. High-level functions</a></li>
|
||||
<li><a href="#org720f652">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org1151ffe">3.13. Algorithms</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd6e4b27" class="outline-2">
|
||||
<h2 id="orgd6e4b27"><span class="section-number-2">1</span> Installing QMCkl</h2>
|
||||
<div id="outline-container-org031374b" class="outline-2">
|
||||
<h2 id="org031374b"><span class="section-number-2">1</span> Installing QMCkl</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The latest version fo QMCkl can be downloaded
|
||||
@ -371,8 +371,8 @@ The latest version fo QMCkl can be downloaded
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7fa4d45" class="outline-3">
|
||||
<h3 id="org7fa4d45"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
|
||||
<div id="outline-container-org1be6fdc" class="outline-3">
|
||||
<h3 id="org1be6fdc"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
QMCkl is built with GNU Autotools, so the usual
|
||||
@ -387,8 +387,8 @@ options are defined using <code>CFLAGS</code> and <code>FCFLAGS</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d7c64d" class="outline-3">
|
||||
<h3 id="org8d7c64d"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
|
||||
<div id="outline-container-org5feb859" class="outline-3">
|
||||
<h3 id="org5feb859"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To compile from the source repository, additional dependencies are
|
||||
@ -409,8 +409,8 @@ to be executed first.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6b3aa62" class="outline-2">
|
||||
<h2 id="org6b3aa62"><span class="section-number-2">2</span> Using QMCkl</h2>
|
||||
<div id="outline-container-orgad0b8cd" class="outline-2">
|
||||
<h2 id="orgad0b8cd"><span class="section-number-2">2</span> Using QMCkl</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The <code>qmckl.h</code> header file installed in the <code>${prefix}/include</code> directory
|
||||
@ -439,12 +439,12 @@ Both files are located in the <code>include/</code> directory.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb242e09" class="outline-2">
|
||||
<h2 id="orgb242e09"><span class="section-number-2">3</span> Developing in QMCkl</h2>
|
||||
<div id="outline-container-org2bbdfac" class="outline-2">
|
||||
<h2 id="org2bbdfac"><span class="section-number-2">3</span> Developing in QMCkl</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org6025574" class="outline-3">
|
||||
<h3 id="org6025574"><span class="section-number-3">3.1</span> Literate programming</h3>
|
||||
<div id="outline-container-orgffd8648" class="outline-3">
|
||||
<h3 id="orgffd8648"><span class="section-number-3">3.1</span> Literate programming</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
In a traditional source code, most of the lines of source files of a program
|
||||
@ -494,8 +494,8 @@ tarball contains the generated source code.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4f738a7" class="outline-3">
|
||||
<h3 id="org4f738a7"><span class="section-number-3">3.2</span> Source code editing</h3>
|
||||
<div id="outline-container-org1eda4ce" class="outline-3">
|
||||
<h3 id="org1eda4ce"><span class="section-number-3">3.2</span> Source code editing</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<p>
|
||||
For a tutorial on literate programming with org-mode, follow <a href="http://www.howardism.org/Technical/Emacs/literate-programming-tutorial.html">this link</a>.
|
||||
@ -526,8 +526,8 @@ org-mode.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc16dde3" class="outline-3">
|
||||
<h3 id="orgc16dde3"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
|
||||
<div id="outline-container-orgb3b1470" class="outline-3">
|
||||
<h3 id="orgb3b1470"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<p>
|
||||
Most of the codes of the <a href="https://trex-coe.eu">TREX CoE</a> are written in Fortran with some
|
||||
@ -591,8 +591,8 @@ For more guidelines on using Fortran to generate a C interface, see
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ca7637" class="outline-3">
|
||||
<h3 id="org9ca7637"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org316f9ca" class="outline-3">
|
||||
<h3 id="org316f9ca"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div class="outline-text-3" id="text-3-4">
|
||||
<p>
|
||||
The authors should follow the recommendations of the C99
|
||||
@ -612,8 +612,8 @@ make cppcheck ; cat cppcheck.out
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org960070c" class="outline-3">
|
||||
<h3 id="org960070c"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-orgc7923c2" class="outline-3">
|
||||
<h3 id="orgc7923c2"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
|
||||
@ -624,8 +624,8 @@ functions (see below).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0570c29" class="outline-3">
|
||||
<h3 id="org0570c29"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org5577261" class="outline-3">
|
||||
<h3 id="org5577261"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div class="outline-text-3" id="text-3-6">
|
||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
|
||||
@ -646,8 +646,8 @@ form is allowed.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org88dfbf5" class="outline-3">
|
||||
<h3 id="org88dfbf5"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org3f66d3a" class="outline-3">
|
||||
<h3 id="org3f66d3a"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div class="outline-text-3" id="text-3-7">
|
||||
<p>
|
||||
In the C language, the number of bits used by the integer types can change
|
||||
@ -679,15 +679,15 @@ bindings in other languages in other repositories.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf449ae2" class="outline-3">
|
||||
<h3 id="orgf449ae2"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-orgc43f1c6" class="outline-3">
|
||||
<h3 id="orgc43f1c6"><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="org78d5201">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org275a92a">=context=</a> contains the global
|
||||
state of the library, and is used as the first argument of many
|
||||
QMCkl functions.
|
||||
</p>
|
||||
@ -701,8 +701,8 @@ the state is done by setters and getters, prefixed by
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd2a71d7" class="outline-3">
|
||||
<h3 id="orgd2a71d7"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-orga51666e" class="outline-3">
|
||||
<h3 id="orga51666e"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
|
||||
<p>
|
||||
A single <code>qmckl.h</code> header to be distributed by the library
|
||||
@ -790,8 +790,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9d46b70" class="outline-3">
|
||||
<h3 id="org9d46b70"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org554bdb3" class="outline-3">
|
||||
<h3 id="org554bdb3"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div class="outline-text-3" id="text-3-10">
|
||||
<p>
|
||||
Low-level functions are very simple functions which are leaves of
|
||||
@ -800,14 +800,14 @@ the function call tree (they don't call any other QMCkl function).
|
||||
|
||||
<p>
|
||||
These functions are <i>pure</i>, and unaware of the QMCkl
|
||||
<a href="#org78d5201"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org275a92a"><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-orgab0c5d6" class="outline-3">
|
||||
<h3 id="orgab0c5d6"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-orgf30c99d" class="outline-3">
|
||||
<h3 id="orgf30c99d"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div class="outline-text-3" id="text-3-11">
|
||||
<p>
|
||||
High-level functions are at the top of the function call tree.
|
||||
@ -819,8 +819,8 @@ temporary storage, to simplify the use of accelerators.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb5ed40e" class="outline-3">
|
||||
<h3 id="orgb5ed40e"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org720f652" class="outline-3">
|
||||
<h3 id="org720f652"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div class="outline-text-3" id="text-3-12">
|
||||
<p>
|
||||
The minimal number of bits of precision required for a function
|
||||
@ -828,7 +828,7 @@ should be given as an input of low-level computational
|
||||
functions. This input will be used to define the values of the
|
||||
different thresholds that might be used to avoid computing
|
||||
unnecessary noise. High-level functions will use the precision
|
||||
specified in the <a href="#org78d5201"><code>context</code></a> variable.
|
||||
specified in the <a href="#org275a92a"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -896,8 +896,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0138c9c" class="outline-3">
|
||||
<h3 id="org0138c9c"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org1151ffe" class="outline-3">
|
||||
<h3 id="org1151ffe"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-3-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -913,7 +913,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 09:55</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 12:15</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>
|
||||
<!-- 2022-10-13 Thu 09:55 -->
|
||||
<!-- 2022-10-13 Thu 12:15 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Atomic Orbitals</title>
|
||||
@ -333,61 +333,61 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org656086b">1. Introduction</a></li>
|
||||
<li><a href="#orgc3c7d5a">2. Context</a>
|
||||
<li><a href="#org44b90cd">1. Introduction</a></li>
|
||||
<li><a href="#org4fb72ff">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgf013d57">2.1. Constant data</a>
|
||||
<li><a href="#org1b94993">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org1135b75">2.1.1. Initialization functions</a>
|
||||
<li><a href="#orgeaf2096">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org4a519d6">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org7c0326f">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#orgc4f8257">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org4bfa45f">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5e12938">2.1.2. Access functions</a>
|
||||
<li><a href="#orgf3c236d">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgaab302a">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org8ccb973">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orgc868f7b">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org8e4df05">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org76b9a21">2.2. Computed data</a>
|
||||
<li><a href="#orgedee94e">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#orgd114001">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgeb646e2">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org76a857c">2.2.3. Access functions</a></li>
|
||||
<li><a href="#orgd8670a4">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgfef1344">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orge045c4d">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge3d22b8">3. Radial part</a>
|
||||
<li><a href="#orga219875">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org406b32e">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orga303e34">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org354072c">3.3. Computation of shells</a></li>
|
||||
<li><a href="#orgdf605e6">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org8487d5d">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org6d2b463">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5103ee7">4. Polynomial part</a>
|
||||
<li><a href="#orgfc5fbe0">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org3fdbd7c">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org3127a27">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org5c73de6">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org0edc877">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org51d192d">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#orgfa84627">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#orge5a3199">5.1. Values only</a>
|
||||
<li><a href="#org2633f85">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org568bab7">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org17bffe6">5.1.2. HPC version</a></li>
|
||||
<li><a href="#orgb27c3da">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#org879efa7">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org6356101">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org3f74e95">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc1f2c7f">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org4d209df">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgfad6fa6">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org636ee74">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgaaf7256">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org92486cd">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org0032313">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org54f7fb4">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -396,8 +396,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org656086b" class="outline-2">
|
||||
<h2 id="org656086b"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org44b90cd" class="outline-2">
|
||||
<h2 id="org44b90cd"><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
|
||||
@ -450,19 +450,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc3c7d5a" class="outline-2">
|
||||
<h2 id="orgc3c7d5a"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org4fb72ff" class="outline-2">
|
||||
<h2 id="org4fb72ff"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgf013d57" class="outline-3">
|
||||
<h3 id="orgf013d57"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org1b94993" class="outline-3">
|
||||
<h3 id="org1b94993"><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="org372c765" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org39fcb77" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -636,7 +636,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org22246bb"><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="org99d2ae2"><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>,
|
||||
@ -673,7 +673,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org970ea53"><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="orgee72fbf"><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>);
|
||||
|
||||
@ -711,17 +711,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1135b75" class="outline-4">
|
||||
<h4 id="org1135b75"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-orgeaf2096" class="outline-4">
|
||||
<h4 id="orgeaf2096"><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="#orgc3c7d5a">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org4fb72ff">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4a519d6" class="outline-5">
|
||||
<h5 id="org4a519d6"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-orgc4f8257" class="outline-5">
|
||||
<h5 id="orgc4f8257"><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
|
||||
@ -845,8 +845,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7c0326f" class="outline-5">
|
||||
<h5 id="org7c0326f"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org4bfa45f" class="outline-5">
|
||||
<h5 id="org4bfa45f"><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>
|
||||
@ -1029,17 +1029,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5e12938" class="outline-4">
|
||||
<h4 id="org5e12938"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-orgf3c236d" class="outline-4">
|
||||
<h4 id="orgf3c236d"><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="#orgc3c7d5a">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org4fb72ff">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaab302a" class="outline-5">
|
||||
<h5 id="orgaab302a"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orgc868f7b" class="outline-5">
|
||||
<h5 id="orgc868f7b"><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>
|
||||
@ -1161,8 +1161,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8ccb973" class="outline-5">
|
||||
<h5 id="org8ccb973"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org8e4df05" class="outline-5">
|
||||
<h5 id="org8e4df05"><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>
|
||||
@ -1346,8 +1346,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org76b9a21" class="outline-3">
|
||||
<h3 id="org76b9a21"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-orgedee94e" class="outline-3">
|
||||
<h3 id="orgedee94e"><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:
|
||||
@ -1422,8 +1422,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd114001" class="outline-4">
|
||||
<h4 id="orgd114001"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-orgd8670a4" class="outline-4">
|
||||
<h4 id="orgd8670a4"><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
|
||||
@ -1437,8 +1437,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeb646e2" class="outline-4">
|
||||
<h4 id="orgeb646e2"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-orgfef1344" class="outline-4">
|
||||
<h4 id="orgfef1344"><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:
|
||||
@ -1468,8 +1468,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org76a857c" class="outline-4">
|
||||
<h4 id="org76a857c"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-orge045c4d" class="outline-4">
|
||||
<h4 id="orge045c4d"><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>
|
||||
@ -1482,7 +1482,7 @@ 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="#orga303e34">3.2</a>.
|
||||
See section <a href="#org8487d5d">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1495,7 +1495,7 @@ See section <a href="#orga303e34">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org354072c">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org6d2b463">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1509,7 +1509,7 @@ evaluated at the current coordinates. See section <a href="#org354072c">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="#org51d192d">5</a>.
|
||||
See section <a href="#orgfa84627">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1534,7 +1534,7 @@ 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="#org51d192d">5</a>.
|
||||
the current coordinates. See section <a href="#orgfa84627">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1553,12 +1553,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge3d22b8" class="outline-2">
|
||||
<h2 id="orge3d22b8"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-orga219875" class="outline-2">
|
||||
<h2 id="orga219875"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org406b32e" class="outline-3">
|
||||
<h3 id="org406b32e"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-orgdf605e6" class="outline-3">
|
||||
<h3 id="orgdf605e6"><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
|
||||
@ -1729,10 +1729,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga303e34" class="outline-3">
|
||||
<h3 id="orga303e34"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org8487d5d" class="outline-3">
|
||||
<h3 id="org8487d5d"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org5318945" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0fd44f7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1891,10 +1891,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org354072c" class="outline-3">
|
||||
<h3 id="org354072c"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org6d2b463" class="outline-3">
|
||||
<h3 id="org6d2b463"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org1bf5663" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd5d5b8e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2146,8 +2146,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5103ee7" class="outline-2">
|
||||
<h2 id="org5103ee7"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-orgfc5fbe0" class="outline-2">
|
||||
<h2 id="orgfc5fbe0"><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
|
||||
@ -2167,8 +2167,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3fdbd7c" class="outline-3">
|
||||
<h3 id="org3fdbd7c"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org5c73de6" class="outline-3">
|
||||
<h3 id="org5c73de6"><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>
|
||||
@ -2180,7 +2180,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="orgc55248a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3df06bc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2318,8 +2318,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3127a27" class="outline-3">
|
||||
<h3 id="org3127a27"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org0edc877" class="outline-3">
|
||||
<h3 id="org0edc877"><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 \(\mathbf{R}_i\)
|
||||
@ -2364,7 +2364,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="orga5299ad" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0243805" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3143,18 +3143,18 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org51d192d" class="outline-2">
|
||||
<h2 id="org51d192d"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orgfa84627" class="outline-2">
|
||||
<h2 id="orgfa84627"><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-orge5a3199" class="outline-3">
|
||||
<h3 id="orge5a3199"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-org2633f85" class="outline-3">
|
||||
<h3 id="org2633f85"><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-org568bab7" class="outline-4">
|
||||
<h4 id="org568bab7"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org879efa7" class="outline-4">
|
||||
<h4 id="org879efa7"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="org97d4be3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb5d077c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3390,10 +3390,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org17bffe6" class="outline-4">
|
||||
<h4 id="org17bffe6"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-org6356101" class="outline-4">
|
||||
<h4 id="org6356101"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="orga8247f6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org009b978" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3551,8 +3551,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb27c3da" class="outline-4">
|
||||
<h4 id="orgb27c3da"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org3f74e95" class="outline-4">
|
||||
<h4 id="org3f74e95"><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> (
|
||||
@ -3601,14 +3601,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc1f2c7f" class="outline-3">
|
||||
<h3 id="orgc1f2c7f"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org4d209df" class="outline-3">
|
||||
<h3 id="org4d209df"><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-orgfad6fa6" class="outline-4">
|
||||
<h4 id="orgfad6fa6"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org92486cd" class="outline-4">
|
||||
<h4 id="org92486cd"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org6d99e0f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org411402c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3873,10 +3873,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org636ee74" class="outline-4">
|
||||
<h4 id="org636ee74"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-org0032313" class="outline-4">
|
||||
<h4 id="org0032313"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org29181e1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc97b489" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4035,8 +4035,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgaaf7256" class="outline-4">
|
||||
<h4 id="orgaaf7256"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org54f7fb4" class="outline-4">
|
||||
<h4 id="org54f7fb4"><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> (
|
||||
@ -4088,7 +4088,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 09:55</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 12:15</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
172
qmckl_blas.html
172
qmckl_blas.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-13 Thu 09:55 -->
|
||||
<!-- 2022-10-13 Thu 12:15 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>BLAS functions</title>
|
||||
@ -333,54 +333,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org57ed2f6">-</a></li>
|
||||
<li><a href="#org06b9d3e">1. Data types</a>
|
||||
<li><a href="#orgf9ce064">-</a></li>
|
||||
<li><a href="#org049dd5f">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#orgce3e26d">1.1. Vector</a></li>
|
||||
<li><a href="#org8e53788">1.2. Matrix</a></li>
|
||||
<li><a href="#org2bac704">1.3. Tensor</a></li>
|
||||
<li><a href="#orge1387ec">1.4. Reshaping</a>
|
||||
<li><a href="#org85762e7">1.1. Vector</a></li>
|
||||
<li><a href="#orgf624f6e">1.2. Matrix</a></li>
|
||||
<li><a href="#orgafc2cb0">1.3. Tensor</a></li>
|
||||
<li><a href="#org6231f8b">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org5ca66fa">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org2770bf1">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org4a9edc6">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org90a93c9">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org127a181">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org8e67d20">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org0c65581">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org0b04035">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org838504a">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org5fa504a">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org8b58c5f">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org6c1d564">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2e49fb4">1.5. Access macros</a></li>
|
||||
<li><a href="#org0817076">1.6. Set all elements</a>
|
||||
<li><a href="#org8d8bce3">1.5. Access macros</a></li>
|
||||
<li><a href="#orgc750bff">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org2479f4b">1.6.1. Vector</a></li>
|
||||
<li><a href="#org0ce2fa3">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orgebe39df">1.6.3. Tensor</a></li>
|
||||
<li><a href="#orgfc75952">1.6.1. Vector</a></li>
|
||||
<li><a href="#orga997c6f">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org98331b5">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcb1d548">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org3c21f54">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0fc3e60">2. Matrix operations</a>
|
||||
<li><a href="#org01a1bdf">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org83634c2">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org12571e9">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org0cf5f72">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org47286ee">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org67634e3">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org1fc6e69">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgf61d7b6">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orgb65ed15">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orgac6c39b">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org75734dc">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#org5bce661">2.5.1. C interface</a></li>
|
||||
<li><a href="#org5894afe">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9539b28">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#orgbd1783a">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org57ed2f6" class="outline-2">
|
||||
<h2 id="org57ed2f6">-</h2>
|
||||
<div class="outline-text-2" id="text-org57ed2f6">
|
||||
<div id="outline-container-orgf9ce064" class="outline-2">
|
||||
<h2 id="orgf9ce064">-</h2>
|
||||
<div class="outline-text-2" id="text-orgf9ce064">
|
||||
<p>
|
||||
Basic linear algebra data types and operations are described in this file.
|
||||
The data types are private, so that HPC implementations can use
|
||||
@ -394,12 +394,12 @@ are not intended to be passed to external codes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org06b9d3e" class="outline-2">
|
||||
<h2 id="org06b9d3e"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org049dd5f" class="outline-2">
|
||||
<h2 id="org049dd5f"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgce3e26d" class="outline-3">
|
||||
<h3 id="orgce3e26d"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org85762e7" class="outline-3">
|
||||
<h3 id="org85762e7"><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">
|
||||
|
||||
@ -453,8 +453,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8e53788" class="outline-3">
|
||||
<h3 id="org8e53788"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-orgf624f6e" class="outline-3">
|
||||
<h3 id="orgf624f6e"><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">
|
||||
|
||||
@ -514,8 +514,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2bac704" class="outline-3">
|
||||
<h3 id="org2bac704"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-orgafc2cb0" class="outline-3">
|
||||
<h3 id="orgafc2cb0"><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">
|
||||
|
||||
@ -582,16 +582,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge1387ec" class="outline-3">
|
||||
<h3 id="orge1387ec"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org6231f8b" class="outline-3">
|
||||
<h3 id="org6231f8b"><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-org5ca66fa" class="outline-4">
|
||||
<h4 id="org5ca66fa"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org0c65581" class="outline-4">
|
||||
<h4 id="org0c65581"><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>
|
||||
@ -607,8 +607,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2770bf1" class="outline-4">
|
||||
<h4 id="org2770bf1"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org0b04035" class="outline-4">
|
||||
<h4 id="org0b04035"><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>
|
||||
@ -624,8 +624,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4a9edc6" class="outline-4">
|
||||
<h4 id="org4a9edc6"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org838504a" class="outline-4">
|
||||
<h4 id="org838504a"><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>
|
||||
@ -639,8 +639,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org90a93c9" class="outline-4">
|
||||
<h4 id="org90a93c9"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org5fa504a" class="outline-4">
|
||||
<h4 id="org5fa504a"><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>
|
||||
@ -656,8 +656,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org127a181" class="outline-4">
|
||||
<h4 id="org127a181"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org8b58c5f" class="outline-4">
|
||||
<h4 id="org8b58c5f"><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>
|
||||
@ -671,8 +671,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8e67d20" class="outline-4">
|
||||
<h4 id="org8e67d20"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org6c1d564" class="outline-4">
|
||||
<h4 id="org6c1d564"><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>
|
||||
@ -689,8 +689,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2e49fb4" class="outline-3">
|
||||
<h3 id="org2e49fb4"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org8d8bce3" class="outline-3">
|
||||
<h3 id="org8d8bce3"><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
|
||||
@ -714,12 +714,12 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0817076" class="outline-3">
|
||||
<h3 id="org0817076"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-orgc750bff" class="outline-3">
|
||||
<h3 id="orgc750bff"><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-org2479f4b" class="outline-4">
|
||||
<h4 id="org2479f4b"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-orgfc75952" class="outline-4">
|
||||
<h4 id="orgfc75952"><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>
|
||||
@ -729,8 +729,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0ce2fa3" class="outline-4">
|
||||
<h4 id="org0ce2fa3"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-orga997c6f" class="outline-4">
|
||||
<h4 id="orga997c6f"><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>
|
||||
@ -740,8 +740,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgebe39df" class="outline-4">
|
||||
<h4 id="orgebe39df"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org98331b5" class="outline-4">
|
||||
<h4 id="org98331b5"><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>
|
||||
@ -752,8 +752,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcb1d548" class="outline-3">
|
||||
<h3 id="orgcb1d548"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org3c21f54" class="outline-3">
|
||||
<h3 id="org3c21f54"><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>
|
||||
@ -836,12 +836,12 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0fc3e60" class="outline-2">
|
||||
<h2 id="org0fc3e60"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org01a1bdf" class="outline-2">
|
||||
<h2 id="org01a1bdf"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org83634c2" class="outline-3">
|
||||
<h3 id="org83634c2"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org1fc6e69" class="outline-3">
|
||||
<h3 id="org1fc6e69"><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:
|
||||
@ -853,7 +853,7 @@ Matrix multiplication with a BLAS interface:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org4a1a285" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org571c941" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1012,8 +1012,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org12571e9" class="outline-3">
|
||||
<h3 id="org12571e9"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-orgf61d7b6" class="outline-3">
|
||||
<h3 id="orgf61d7b6"><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>
|
||||
@ -1022,7 +1022,7 @@ 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="org4a66491" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0d4b4fe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1208,8 +1208,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0cf5f72" class="outline-3">
|
||||
<h3 id="org0cf5f72"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-orgb65ed15" class="outline-3">
|
||||
<h3 id="orgb65ed15"><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:
|
||||
@ -1221,7 +1221,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org329a189" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7c19a1d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1315,8 +1315,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org47286ee" class="outline-3">
|
||||
<h3 id="org47286ee"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-orgac6c39b" class="outline-3">
|
||||
<h3 id="orgac6c39b"><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
|
||||
@ -1334,7 +1334,7 @@ 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="orge9e4ec7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb732d9e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1530,8 +1530,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org67634e3" class="outline-3">
|
||||
<h3 id="org67634e3"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-org75734dc" class="outline-3">
|
||||
<h3 id="org75734dc"><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>
|
||||
@ -1541,7 +1541,7 @@ NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
|
||||
<table id="org3cc2730" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org97078af" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1663,13 +1663,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5bce661" class="outline-4">
|
||||
<h4 id="org5bce661"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-org5894afe" class="outline-4">
|
||||
<h4 id="org5894afe"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9539b28" class="outline-3">
|
||||
<h3 id="org9539b28"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-orgbd1783a" class="outline-3">
|
||||
<h3 id="orgbd1783a"><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: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -1732,7 +1732,7 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 09:55</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 12:15</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-13 Thu 09:55 -->
|
||||
<!-- 2022-10-13 Thu 12:15 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Context</title>
|
||||
@ -311,21 +311,21 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org5ea6e16">1. Context handling</a>
|
||||
<li><a href="#org52b0955">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org22104de">1.1. Data structure</a></li>
|
||||
<li><a href="#org5ec017b">1.2. Creation</a></li>
|
||||
<li><a href="#org5dc7ee9">1.3. Locking</a></li>
|
||||
<li><a href="#org0742922">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org61419fb">1.5. Destroy</a></li>
|
||||
<li><a href="#org21e0fb8">1.1. Data structure</a></li>
|
||||
<li><a href="#org4140540">1.2. Creation</a></li>
|
||||
<li><a href="#orga644012">1.3. Locking</a></li>
|
||||
<li><a href="#org0999e55">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orge6239f0">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ea6e16" class="outline-2">
|
||||
<h2 id="org5ea6e16"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org52b0955" class="outline-2">
|
||||
<h2 id="org52b0955"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The context variable is a handle for the state of the library,
|
||||
@ -338,7 +338,7 @@ A value of <code>QMCKL_NULL_CONTEXT</code> for the context is equivalent to a
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orga066148"><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="orga7fc85e"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int64_t</span> <span style="color: #228b22;">qmckl_context</span> ;
|
||||
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">QMCKL_NULL_CONTEXT</span> (qmckl_context) 0
|
||||
</pre>
|
||||
</div>
|
||||
@ -356,8 +356,8 @@ and <code>ctx</code> is a <code>qmckl_context_struct*</code> pointer.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org22104de" class="outline-3">
|
||||
<h3 id="org22104de"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org21e0fb8" class="outline-3">
|
||||
<h3 id="org21e0fb8"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
A tag is used internally to check if the memory domain pointed
|
||||
@ -385,7 +385,7 @@ to be recomputed. The date is incremented when the context is touched.
|
||||
|
||||
<p>
|
||||
When a new element is added to the context, the functions
|
||||
<a href="#org5ec017b"><code>qmckl_context_create</code></a> <a href="#org61419fb"><code>qmckl_context_destroy</code></a> and <a href="#org0742922"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org4140540"><code>qmckl_context_create</code></a> <a href="#orge6239f0"><code>qmckl_context_destroy</code></a> and <a href="#org0999e55"><code>qmckl_context_copy</code></a>
|
||||
should be updated in order to make deep copies.
|
||||
</p>
|
||||
|
||||
@ -406,8 +406,8 @@ This has the effect to increment the date of the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ec017b" class="outline-3">
|
||||
<h3 id="org5ec017b"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org4140540" class="outline-3">
|
||||
<h3 id="org4140540"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
@ -424,8 +424,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org5dc7ee9" class="outline-3">
|
||||
<h3 id="org5dc7ee9"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orga644012" class="outline-3">
|
||||
<h3 id="orga644012"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
For thread safety, the context may be locked/unlocked. The lock is
|
||||
@ -441,8 +441,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0742922" class="outline-3">
|
||||
<h3 id="org0742922"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org0999e55" class="outline-3">
|
||||
<h3 id="org0999e55"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
<code>qmckl_context_copy</code> makes a deep copy of a context. It returns
|
||||
@ -450,8 +450,8 @@ number of times the thread has locked it is saved in the
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org61419fb" class="outline-3">
|
||||
<h3 id="org61419fb"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-orge6239f0" class="outline-3">
|
||||
<h3 id="orge6239f0"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||
@ -469,7 +469,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 09:55</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 12:15</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-13 Thu 09:55 -->
|
||||
<!-- 2022-10-13 Thu 12:15 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Slater Determinant</title>
|
||||
@ -311,32 +311,32 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgd0b468f">1. Context</a>
|
||||
<li><a href="#org445350c">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org22af4c3">1.1. Data structure</a></li>
|
||||
<li><a href="#org33b2ac6">1.2. Access functions</a></li>
|
||||
<li><a href="#orgc72ed48">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org474e70d">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgc3543e3">1.5. Test</a></li>
|
||||
<li><a href="#org580f180">1.1. Data structure</a></li>
|
||||
<li><a href="#orga1a7f18">1.2. Access functions</a></li>
|
||||
<li><a href="#orgd6fa5e0">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org7b49c9b">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgd6e83f9">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7016765">2. Computation</a>
|
||||
<li><a href="#orgd5e6fb7">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgad9fd33">2.1. Determinant matrix</a>
|
||||
<li><a href="#org13ce0af">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org89b5021">2.1.1. Get</a></li>
|
||||
<li><a href="#org47774f9">2.1.2. Provide</a></li>
|
||||
<li><a href="#org4021759">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgc023dc4">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orge525428">2.1.5. Test</a></li>
|
||||
<li><a href="#org56ffe5a">2.1.1. Get</a></li>
|
||||
<li><a href="#org5a8a013">2.1.2. Provide</a></li>
|
||||
<li><a href="#org5820025">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org85e6d75">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org539b8db">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org21cd7a2">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org27bd2ed">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org063e1fd">2.2.1. Get</a></li>
|
||||
<li><a href="#orga7a7837">2.2.2. Provide</a></li>
|
||||
<li><a href="#org286c13d">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgcbc1a52">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org6d8d39d">2.2.1. Get</a></li>
|
||||
<li><a href="#org343171e">2.2.2. Provide</a></li>
|
||||
<li><a href="#org6546dc7">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgfacdc5f">2.2.4. Compute beta</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -345,8 +345,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd0b468f" class="outline-2">
|
||||
<h2 id="orgd0b468f"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org445350c" class="outline-2">
|
||||
<h2 id="org445350c"><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:
|
||||
@ -522,8 +522,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org22af4c3" class="outline-3">
|
||||
<h3 id="org22af4c3"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org580f180" class="outline-3">
|
||||
<h3 id="org580f180"><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> {
|
||||
@ -591,8 +591,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org33b2ac6" class="outline-3">
|
||||
<h3 id="org33b2ac6"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orga1a7f18" class="outline-3">
|
||||
<h3 id="orga1a7f18"><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
|
||||
@ -606,8 +606,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc72ed48" class="outline-3">
|
||||
<h3 id="orgc72ed48"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgd6fa5e0" class="outline-3">
|
||||
<h3 id="orgd6fa5e0"><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
|
||||
@ -630,24 +630,24 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org474e70d" class="outline-3">
|
||||
<h3 id="org474e70d"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org7b49c9b" class="outline-3">
|
||||
<h3 id="org7b49c9b"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-orgc3543e3" class="outline-3">
|
||||
<h3 id="orgc3543e3"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orgd6e83f9" class="outline-3">
|
||||
<h3 id="orgd6e83f9"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org7016765" class="outline-2">
|
||||
<h2 id="org7016765"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgd5e6fb7" class="outline-2">
|
||||
<h2 id="orgd5e6fb7"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgad9fd33" class="outline-3">
|
||||
<h3 id="orgad9fd33"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org13ce0af" class="outline-3">
|
||||
<h3 id="org13ce0af"><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-org89b5021" class="outline-4">
|
||||
<h4 id="org89b5021"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org56ffe5a" class="outline-4">
|
||||
<h4 id="org56ffe5a"><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>);
|
||||
@ -657,14 +657,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org47774f9" class="outline-4">
|
||||
<h4 id="org47774f9"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org5a8a013" class="outline-4">
|
||||
<h4 id="org5a8a013"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4021759" class="outline-4">
|
||||
<h4 id="org4021759"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org5820025" class="outline-4">
|
||||
<h4 id="org5820025"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org90490e1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1e28b26" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -838,10 +838,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc023dc4" class="outline-4">
|
||||
<h4 id="orgc023dc4"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org85e6d75" class="outline-4">
|
||||
<h4 id="org85e6d75"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="orgdc45cd3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org37c899d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1015,18 +1015,18 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge525428" class="outline-4">
|
||||
<h4 id="orge525428"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org539b8db" class="outline-4">
|
||||
<h4 id="org539b8db"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org21cd7a2" class="outline-3">
|
||||
<h3 id="org21cd7a2"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org27bd2ed" class="outline-3">
|
||||
<h3 id="org27bd2ed"><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-org063e1fd" class="outline-4">
|
||||
<h4 id="org063e1fd"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org6d8d39d" class="outline-4">
|
||||
<h4 id="org6d8d39d"><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>);
|
||||
@ -1040,14 +1040,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga7a7837" class="outline-4">
|
||||
<h4 id="orga7a7837"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org343171e" class="outline-4">
|
||||
<h4 id="org343171e"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org286c13d" class="outline-4">
|
||||
<h4 id="org286c13d"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org6546dc7" class="outline-4">
|
||||
<h4 id="org6546dc7"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgde8bef4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org50db5f6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1209,10 +1209,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcbc1a52" class="outline-4">
|
||||
<h4 id="orgcbc1a52"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgfacdc5f" class="outline-4">
|
||||
<h4 id="orgfacdc5f"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orgd9df40d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc949836" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1379,7 +1379,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 09:55</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 12:15</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-13 Thu 09:55 -->
|
||||
<!-- 2022-10-13 Thu 12:15 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Inter-particle distances</title>
|
||||
@ -333,54 +333,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgacdf096">1. Squared distance</a>
|
||||
<li><a href="#org2967fd4">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#orga70f7c2">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org7ee819f">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgefb125a">1.1.1. Performance</a></li>
|
||||
<li><a href="#orgdb91389">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3336e95">2. Distance</a>
|
||||
<li><a href="#org48bf0a8">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgee878ee">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orgfc17076">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org698d2fd">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgfb2d96b">2.1.2. C header</a></li>
|
||||
<li><a href="#orgee30cc7">2.1.3. Source</a></li>
|
||||
<li><a href="#orgb8b1e2a">2.1.4. Performance</a></li>
|
||||
<li><a href="#org622b3ef">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org2d693cf">2.1.2. C header</a></li>
|
||||
<li><a href="#org183d143">2.1.3. Source</a></li>
|
||||
<li><a href="#org9fcc0ce">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3d47c2a">3. Rescaled Distance</a>
|
||||
<li><a href="#orgea84373">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org6a35818">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org89bd089">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org638b62e">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org96c3bbd">3.1.2. C header</a></li>
|
||||
<li><a href="#orgf76289b">3.1.3. Source</a></li>
|
||||
<li><a href="#org0369c57">3.1.4. Performance</a></li>
|
||||
<li><a href="#org8c83a37">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org9075f12">3.1.2. C header</a></li>
|
||||
<li><a href="#orga37e592">3.1.3. Source</a></li>
|
||||
<li><a href="#org1324554">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org00f3ca3">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org17b4015">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org30df87c">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#org584792d">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgacdf096" class="outline-2">
|
||||
<h2 id="orgacdf096"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org2967fd4" class="outline-2">
|
||||
<h2 id="org2967fd4"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orga70f7c2" class="outline-3">
|
||||
<h3 id="orga70f7c2"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org7ee819f" class="outline-3">
|
||||
<h3 id="org7ee819f"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
<code>qmckl_distance_sq</code> computes the matrix of the squared distances
|
||||
@ -393,7 +393,7 @@ between all pairs of points in two sets, one point within each set:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org834fc3e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd5893d0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -659,8 +659,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgefb125a" class="outline-4">
|
||||
<h4 id="orgefb125a"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-orgdb91389" class="outline-4">
|
||||
<h4 id="orgdb91389"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-1-1-1">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are
|
||||
@ -670,12 +670,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org3336e95" class="outline-2">
|
||||
<h2 id="org3336e95"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org48bf0a8" class="outline-2">
|
||||
<h2 id="org48bf0a8"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgee878ee" class="outline-3">
|
||||
<h3 id="orgee878ee"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-orgfc17076" class="outline-3">
|
||||
<h3 id="orgfc17076"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
<code>qmckl_distance</code> computes the matrix of the distances between all
|
||||
@ -693,7 +693,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org3e32bfe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org53a4f94" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -794,8 +794,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org698d2fd" class="outline-4">
|
||||
<h4 id="org698d2fd"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org622b3ef" class="outline-4">
|
||||
<h4 id="org622b3ef"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -813,8 +813,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfb2d96b" class="outline-4">
|
||||
<h4 id="orgfb2d96b"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org2d693cf" class="outline-4">
|
||||
<h4 id="org2d693cf"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
|
||||
@ -834,8 +834,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgee30cc7" class="outline-4">
|
||||
<h4 id="orgee30cc7"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org183d143" class="outline-4">
|
||||
<h4 id="org183d143"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -1002,8 +1002,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb8b1e2a" class="outline-4">
|
||||
<h4 id="orgb8b1e2a"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org9fcc0ce" class="outline-4">
|
||||
<h4 id="org9fcc0ce"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1013,12 +1013,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d47c2a" class="outline-2">
|
||||
<h2 id="org3d47c2a"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-orgea84373" class="outline-2">
|
||||
<h2 id="orgea84373"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org6a35818" class="outline-3">
|
||||
<h3 id="org6a35818"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org89bd089" class="outline-3">
|
||||
<h3 id="org89bd089"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled</code> computes the matrix of the rescaled distances between all
|
||||
@ -1036,7 +1036,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org2a1789a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9f00044" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1144,8 +1144,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org638b62e" class="outline-4">
|
||||
<h4 id="org638b62e"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org8c83a37" class="outline-4">
|
||||
<h4 id="org8c83a37"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1163,8 +1163,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org96c3bbd" class="outline-4">
|
||||
<h4 id="org96c3bbd"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org9075f12" class="outline-4">
|
||||
<h4 id="org9075f12"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span> (
|
||||
@ -1185,8 +1185,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf76289b" class="outline-4">
|
||||
<h4 id="orgf76289b"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orga37e592" class="outline-4">
|
||||
<h4 id="orga37e592"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_rescaled_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -1356,8 +1356,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0369c57" class="outline-4">
|
||||
<h4 id="org0369c57"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org1324554" class="outline-4">
|
||||
<h4 id="org1324554"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1366,12 +1366,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org00f3ca3" class="outline-2">
|
||||
<h2 id="org00f3ca3"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org17b4015" class="outline-2">
|
||||
<h2 id="org17b4015"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org30df87c" class="outline-3">
|
||||
<h3 id="org30df87c"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-org584792d" class="outline-3">
|
||||
<h3 id="org584792d"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled_deriv_e</code> computes the matrix of the gradient and laplacian of the
|
||||
@ -1438,7 +1438,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="orgc55768e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc94c30c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1776,7 +1776,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 09:55</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 12:15</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-13 Thu 09:55 -->
|
||||
<!-- 2022-10-13 Thu 12:15 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
@ -333,59 +333,59 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgea5d1a2">1. Context</a>
|
||||
<li><a href="#orgf1bb4ef">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orga170b3b">1.1. Data structure</a></li>
|
||||
<li><a href="#org0dd3114">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org2749323">1.3. Access functions</a>
|
||||
<li><a href="#org60377c1">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb3bc6d4">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orga1a0902">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgd5ae6de">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org9d7c7b4">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org36674c5">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#orgc3f99da">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orgc5b14b7">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org5129cad">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3470ca4">1.4. Test</a></li>
|
||||
<li><a href="#org664b688">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0bec453">2. Computation</a>
|
||||
<li><a href="#org0f0b347">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgbdb8042">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org1e9ee8b">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org4c958f3">2.1.1. Get</a></li>
|
||||
<li><a href="#org5fa3601">2.1.2. Compute</a></li>
|
||||
<li><a href="#orge9e2f9d">2.1.3. Test</a></li>
|
||||
<li><a href="#org67d7173">2.1.1. Get</a></li>
|
||||
<li><a href="#org29d17c8">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgfbefb1c">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc74f2a3">2.2. Electron-electron potential</a>
|
||||
<li><a href="#org591489d">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgb49251d">2.2.1. Get</a></li>
|
||||
<li><a href="#org4969cc1">2.2.2. Compute</a></li>
|
||||
<li><a href="#org152f981">2.2.3. Test</a></li>
|
||||
<li><a href="#orgd72bda4">2.2.1. Get</a></li>
|
||||
<li><a href="#orge9e9a0b">2.2.2. Compute</a></li>
|
||||
<li><a href="#org9f2f1d7">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgac9b14d">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#org81895fc">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org5685879">2.3.1. Get</a></li>
|
||||
<li><a href="#org191c3e2">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgdaaba19">2.3.3. Test</a></li>
|
||||
<li><a href="#orga3771dc">2.3.1. Get</a></li>
|
||||
<li><a href="#org51f3de1">2.3.2. Compute</a></li>
|
||||
<li><a href="#org838820a">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd2873d8">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#org7a43e09">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org39b24ea">2.4.1. Get</a></li>
|
||||
<li><a href="#org831b4ab">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgcd5cc54">2.4.3. Test</a></li>
|
||||
<li><a href="#org62a509e">2.4.1. Get</a></li>
|
||||
<li><a href="#orgdb8a03c">2.4.2. Compute</a></li>
|
||||
<li><a href="#org671494e">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0523f5c">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#org28ed9ce">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgea5d1a2" class="outline-2">
|
||||
<h2 id="orgea5d1a2"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgf1bb4ef" class="outline-2">
|
||||
<h2 id="orgf1bb4ef"><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:
|
||||
@ -526,8 +526,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga170b3b" class="outline-3">
|
||||
<h3 id="orga170b3b"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org60377c1" class="outline-3">
|
||||
<h3 id="org60377c1"><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">
|
||||
@ -596,8 +596,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0dd3114" class="outline-3">
|
||||
<h3 id="org0dd3114"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgb3bc6d4" class="outline-3">
|
||||
<h3 id="orgb3bc6d4"><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
|
||||
@ -670,8 +670,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2749323" class="outline-3">
|
||||
<h3 id="org2749323"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-orga1a0902" class="outline-3">
|
||||
<h3 id="orga1a0902"><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
|
||||
@ -683,12 +683,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd5ae6de" class="outline-4">
|
||||
<h4 id="orgd5ae6de"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-orgc3f99da" class="outline-4">
|
||||
<h4 id="orgc3f99da"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9d7c7b4" class="outline-4">
|
||||
<h4 id="org9d7c7b4"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-orgc5b14b7" class="outline-4">
|
||||
<h4 id="orgc5b14b7"><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
|
||||
@ -697,8 +697,8 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org36674c5" class="outline-4">
|
||||
<h4 id="org36674c5"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org5129cad" class="outline-4">
|
||||
<h4 id="org5129cad"><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
|
||||
@ -748,8 +748,8 @@ current points.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3470ca4" class="outline-3">
|
||||
<h3 id="org3470ca4"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org664b688" class="outline-3">
|
||||
<h3 id="org664b688"><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>*/
|
||||
@ -828,8 +828,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0bec453" class="outline-2">
|
||||
<h2 id="org0bec453"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org0f0b347" class="outline-2">
|
||||
<h2 id="org0f0b347"><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
|
||||
@ -842,12 +842,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbdb8042" class="outline-3">
|
||||
<h3 id="orgbdb8042"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org1e9ee8b" class="outline-3">
|
||||
<h3 id="org1e9ee8b"><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-org4c958f3" class="outline-4">
|
||||
<h4 id="org4c958f3"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org67d7173" class="outline-4">
|
||||
<h4 id="org67d7173"><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>);
|
||||
@ -856,10 +856,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5fa3601" class="outline-4">
|
||||
<h4 id="org5fa3601"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org29d17c8" class="outline-4">
|
||||
<h4 id="org29d17c8"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org9c8dd8d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3856cfa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -964,8 +964,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge9e2f9d" class="outline-4">
|
||||
<h4 id="orge9e2f9d"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgfbefb1c" class="outline-4">
|
||||
<h4 id="orgfbefb1c"><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>));
|
||||
@ -999,8 +999,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc74f2a3" class="outline-3">
|
||||
<h3 id="orgc74f2a3"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org591489d" class="outline-3">
|
||||
<h3 id="org591489d"><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
|
||||
@ -1018,8 +1018,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb49251d" class="outline-4">
|
||||
<h4 id="orgb49251d"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgd72bda4" class="outline-4">
|
||||
<h4 id="orgd72bda4"><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>);
|
||||
@ -1028,10 +1028,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4969cc1" class="outline-4">
|
||||
<h4 id="org4969cc1"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orge9e9a0b" class="outline-4">
|
||||
<h4 id="orge9e9a0b"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orga133f74" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org762b1b9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1147,8 +1147,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org152f981" class="outline-4">
|
||||
<h4 id="org152f981"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org9f2f1d7" class="outline-4">
|
||||
<h4 id="org9f2f1d7"><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];
|
||||
@ -1160,12 +1160,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgac9b14d" class="outline-3">
|
||||
<h3 id="orgac9b14d"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org81895fc" class="outline-3">
|
||||
<h3 id="org81895fc"><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-org5685879" class="outline-4">
|
||||
<h4 id="org5685879"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orga3771dc" class="outline-4">
|
||||
<h4 id="orga3771dc"><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>);
|
||||
@ -1174,10 +1174,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org191c3e2" class="outline-4">
|
||||
<h4 id="org191c3e2"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org51f3de1" class="outline-4">
|
||||
<h4 id="org51f3de1"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orge85cdcf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga06b936" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1302,8 +1302,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdaaba19" class="outline-4">
|
||||
<h4 id="orgdaaba19"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org838820a" class="outline-4">
|
||||
<h4 id="org838820a"><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">
|
||||
@ -1351,8 +1351,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd2873d8" class="outline-3">
|
||||
<h3 id="orgd2873d8"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org7a43e09" class="outline-3">
|
||||
<h3 id="org7a43e09"><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
|
||||
@ -1370,8 +1370,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org39b24ea" class="outline-4">
|
||||
<h4 id="org39b24ea"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org62a509e" class="outline-4">
|
||||
<h4 id="org62a509e"><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>);
|
||||
@ -1380,10 +1380,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org831b4ab" class="outline-4">
|
||||
<h4 id="org831b4ab"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgdb8a03c" class="outline-4">
|
||||
<h4 id="orgdb8a03c"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="orgd282e25" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb32d483" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1517,8 +1517,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcd5cc54" class="outline-4">
|
||||
<h4 id="orgcd5cc54"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org671494e" class="outline-4">
|
||||
<h4 id="org671494e"><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];
|
||||
@ -1531,14 +1531,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0523f5c" class="outline-3">
|
||||
<h3 id="org0523f5c"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org28ed9ce" class="outline-3">
|
||||
<h3 id="org28ed9ce"><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: 2022-10-13 Thu 09:55</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 12:15</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-13 Thu 09:55 -->
|
||||
<!-- 2022-10-13 Thu 12:15 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Error handling</title>
|
||||
@ -311,29 +311,29 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org03ec037">-</a></li>
|
||||
<li><a href="#orge6e3deb">1. Decoding errors</a></li>
|
||||
<li><a href="#orgcf5c28e">2. Data structure in context</a></li>
|
||||
<li><a href="#org5db8f3a">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org0dbe347">4. Get the error</a></li>
|
||||
<li><a href="#org066c3c6">5. Failing</a></li>
|
||||
<li><a href="#orgdad5287">6. Last error</a>
|
||||
<li><a href="#org6f04e7c">-</a></li>
|
||||
<li><a href="#org4ec9bbf">1. Decoding errors</a></li>
|
||||
<li><a href="#orgf570a99">2. Data structure in context</a></li>
|
||||
<li><a href="#org33dc2c2">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org227f1fd">4. Get the error</a></li>
|
||||
<li><a href="#org987f090">5. Failing</a></li>
|
||||
<li><a href="#org9f4d7d5">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#org8b61a87">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#orgcf58309">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1238a4c">7. Helper functions for debugging</a>
|
||||
<li><a href="#orge673d96">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#org8d380ee">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#orgdb1d607">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org03ec037" class="outline-2">
|
||||
<h2 id="org03ec037">-</h2>
|
||||
<div class="outline-text-2" id="text-org03ec037">
|
||||
<div id="outline-container-org6f04e7c" class="outline-2">
|
||||
<h2 id="org6f04e7c">-</h2>
|
||||
<div class="outline-text-2" id="text-org6f04e7c">
|
||||
<p>
|
||||
The library should never make the calling programs abort, nor
|
||||
perform any input/output operations. This decision has to be taken
|
||||
@ -344,7 +344,7 @@ 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="orgb509572"><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="orgdc9c19e"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -361,7 +361,7 @@ error code is returned to the program.
|
||||
Here is the complete list of exit codes.
|
||||
</p>
|
||||
|
||||
<table id="org0b0a29c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5700622" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -569,8 +569,8 @@ string is assumed to be large enough to contain the error message
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge6e3deb" class="outline-2">
|
||||
<h2 id="orge6e3deb"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org4ec9bbf" class="outline-2">
|
||||
<h2 id="org4ec9bbf"><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
|
||||
@ -588,8 +588,8 @@ The text strings are extracted from the previous table.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgcf5c28e" class="outline-2">
|
||||
<h2 id="orgcf5c28e"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orgf570a99" class="outline-2">
|
||||
<h2 id="orgf570a99"><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
|
||||
@ -612,8 +612,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5db8f3a" class="outline-2">
|
||||
<h2 id="org5db8f3a"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org33dc2c2" class="outline-2">
|
||||
<h2 id="org33dc2c2"><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>.
|
||||
@ -632,8 +632,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0dbe347" class="outline-2">
|
||||
<h2 id="org0dbe347"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org227f1fd" class="outline-2">
|
||||
<h2 id="org227f1fd"><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
|
||||
@ -652,8 +652,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org066c3c6" class="outline-2">
|
||||
<h2 id="org066c3c6"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org987f090" class="outline-2">
|
||||
<h2 id="org987f090"><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
|
||||
@ -690,8 +690,8 @@ For example, this function can be used as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdad5287" class="outline-2">
|
||||
<h2 id="orgdad5287"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-org9f4d7d5" class="outline-2">
|
||||
<h2 id="org9f4d7d5"><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>.
|
||||
@ -703,13 +703,13 @@ Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org8b61a87" class="outline-3">
|
||||
<h3 id="org8b61a87"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orgcf58309" class="outline-3">
|
||||
<h3 id="orgcf58309"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1238a4c" class="outline-2">
|
||||
<h2 id="org1238a4c"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-orge673d96" class="outline-2">
|
||||
<h2 id="orge673d96"><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
|
||||
@ -735,14 +735,14 @@ It should be used as:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d380ee" class="outline-3">
|
||||
<h3 id="org8d380ee"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orgdb1d607" class="outline-3">
|
||||
<h3 id="orgdb1d607"><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: 2022-10-13 Thu 09:55</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 12:15</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-13 Thu 09:55 -->
|
||||
<!-- 2022-10-13 Thu 12:15 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Code examples</title>
|
||||
@ -333,27 +333,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgf82cd60">1. Python</a>
|
||||
<li><a href="#org728521d">1. Python</a>
|
||||
<ul>
|
||||
<li><a href="#orgee466ec">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
<li><a href="#org1cab456">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcc78828">2. Fortran</a>
|
||||
<li><a href="#org8e0de62">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#orgbd0f2f0">2.1. Checking errors</a></li>
|
||||
<li><a href="#orgc047554">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org63221cd">2.1. Checking errors</a></li>
|
||||
<li><a href="#org099aa42">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf82cd60" class="outline-2">
|
||||
<h2 id="orgf82cd60"><span class="section-number-2">1</span> Python</h2>
|
||||
<div id="outline-container-org728521d" class="outline-2">
|
||||
<h2 id="org728521d"><span class="section-number-2">1</span> Python</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgee466ec" class="outline-3">
|
||||
<h3 id="orgee466ec"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div id="outline-container-org1cab456" class="outline-3">
|
||||
<h3 id="org1cab456"><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
|
||||
@ -529,12 +529,12 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcc78828" class="outline-2">
|
||||
<h2 id="orgcc78828"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org8e0de62" class="outline-2">
|
||||
<h2 id="org8e0de62"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgbd0f2f0" class="outline-3">
|
||||
<h3 id="orgbd0f2f0"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org63221cd" class="outline-3">
|
||||
<h3 id="org63221cd"><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
|
||||
@ -543,7 +543,7 @@ error in text format and exits the program.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90" id="org5f9bdda"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="org7111f9b"><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>
|
||||
@ -561,8 +561,8 @@ error in text format and exits the program.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc047554" class="outline-3">
|
||||
<h3 id="orgc047554"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org099aa42" class="outline-3">
|
||||
<h3 id="org099aa42"><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
|
||||
@ -781,7 +781,7 @@ 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: 2022-10-13 Thu 09:55</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 12:15</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-13 Thu 09:55 -->
|
||||
<!-- 2022-10-13 Thu 12:15 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Local Energy</title>
|
||||
@ -333,44 +333,44 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org15ee5dd">1. Context</a>
|
||||
<li><a href="#org5baf9a3">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org03915b3">1.1. Data structure</a></li>
|
||||
<li><a href="#org2266d4f">1.2. Access functions</a></li>
|
||||
<li><a href="#org3cb19b0">1.1. Data structure</a></li>
|
||||
<li><a href="#org3486031">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgceb25e3">2. Computation</a>
|
||||
<li><a href="#orgb867fb7">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org4c5fbbe">2.1. Kinetic energy</a>
|
||||
<li><a href="#org52a322f">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org69ddf84">2.1.1. Get</a></li>
|
||||
<li><a href="#org5771cef">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgf8e52d5">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org11ce2a9">2.1.4. Test</a></li>
|
||||
<li><a href="#org79b1599">2.1.1. Get</a></li>
|
||||
<li><a href="#org791a412">2.1.2. Provide</a></li>
|
||||
<li><a href="#org664666a">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgfaff52c">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6fdc48c">2.2. Potential energy</a>
|
||||
<li><a href="#org683afdc">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgd2627aa">2.2.1. Get</a></li>
|
||||
<li><a href="#org782a54a">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgc39f2bf">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org6974323">2.2.4. Test</a></li>
|
||||
<li><a href="#org103b6ec">2.2.1. Get</a></li>
|
||||
<li><a href="#org8b62188">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgb697452">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org06fbe22">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6ffc4a4">2.3. Local energy</a>
|
||||
<li><a href="#org24e4402">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgcfd3f87">2.3.1. Get</a></li>
|
||||
<li><a href="#orgef45816">2.3.2. Provide</a></li>
|
||||
<li><a href="#org8a63ca0">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org40fb902">2.3.4. Test</a></li>
|
||||
<li><a href="#org5dc4dd2">2.3.1. Get</a></li>
|
||||
<li><a href="#orgfa2060b">2.3.2. Provide</a></li>
|
||||
<li><a href="#org5fc56b1">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgb9c2e65">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2450c92">2.4. Drift vector</a>
|
||||
<li><a href="#org4446e30">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org758b8a6">2.4.1. Get</a></li>
|
||||
<li><a href="#org2efc3c5">2.4.2. Provide</a></li>
|
||||
<li><a href="#org7637a5e">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgb58f17c">2.4.4. Test</a></li>
|
||||
<li><a href="#org74f7d12">2.4.1. Get</a></li>
|
||||
<li><a href="#orgad67732">2.4.2. Provide</a></li>
|
||||
<li><a href="#org5ac5b4f">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgb79f208">2.4.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -379,8 +379,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org15ee5dd" class="outline-2">
|
||||
<h2 id="org15ee5dd"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org5baf9a3" class="outline-2">
|
||||
<h2 id="org5baf9a3"><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:
|
||||
@ -453,8 +453,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org03915b3" class="outline-3">
|
||||
<h3 id="org03915b3"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org3cb19b0" class="outline-3">
|
||||
<h3 id="org3cb19b0"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_local_energy_struct</span> {
|
||||
@ -488,8 +488,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2266d4f" class="outline-3">
|
||||
<h3 id="org2266d4f"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org3486031" class="outline-3">
|
||||
<h3 id="org3486031"><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
|
||||
@ -504,12 +504,12 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgceb25e3" class="outline-2">
|
||||
<h2 id="orgceb25e3"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgb867fb7" class="outline-2">
|
||||
<h2 id="orgb867fb7"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org4c5fbbe" class="outline-3">
|
||||
<h3 id="org4c5fbbe"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org52a322f" class="outline-3">
|
||||
<h3 id="org52a322f"><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:
|
||||
@ -533,8 +533,8 @@ case is given as follows:
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org69ddf84" class="outline-4">
|
||||
<h4 id="org69ddf84"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org79b1599" class="outline-4">
|
||||
<h4 id="org79b1599"><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>);
|
||||
@ -543,14 +543,14 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5771cef" class="outline-4">
|
||||
<h4 id="org5771cef"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org791a412" class="outline-4">
|
||||
<h4 id="org791a412"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf8e52d5" class="outline-4">
|
||||
<h4 id="orgf8e52d5"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org664666a" class="outline-4">
|
||||
<h4 id="org664666a"><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="org0472860" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd5cfbb8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -779,12 +779,12 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org11ce2a9" class="outline-4">
|
||||
<h4 id="org11ce2a9"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgfaff52c" class="outline-4">
|
||||
<h4 id="orgfaff52c"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org6fdc48c" class="outline-3">
|
||||
<h3 id="org6fdc48c"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org683afdc" class="outline-3">
|
||||
<h3 id="org683afdc"><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
|
||||
@ -820,8 +820,8 @@ contributions.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd2627aa" class="outline-4">
|
||||
<h4 id="orgd2627aa"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org103b6ec" class="outline-4">
|
||||
<h4 id="org103b6ec"><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>);
|
||||
@ -830,14 +830,14 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org782a54a" class="outline-4">
|
||||
<h4 id="org782a54a"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org8b62188" class="outline-4">
|
||||
<h4 id="org8b62188"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc39f2bf" class="outline-4">
|
||||
<h4 id="orgc39f2bf"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-orgb697452" class="outline-4">
|
||||
<h4 id="orgb697452"><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="org5cec555" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7491bd7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -964,12 +964,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6974323" class="outline-4">
|
||||
<h4 id="org6974323"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org06fbe22" class="outline-4">
|
||||
<h4 id="org06fbe22"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org6ffc4a4" class="outline-3">
|
||||
<h3 id="org6ffc4a4"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org24e4402" class="outline-3">
|
||||
<h3 id="org24e4402"><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.
|
||||
@ -983,8 +983,8 @@ E_L = KE + PE
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgcfd3f87" class="outline-4">
|
||||
<h4 id="orgcfd3f87"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org5dc4dd2" class="outline-4">
|
||||
<h4 id="org5dc4dd2"><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>);
|
||||
@ -993,14 +993,14 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgef45816" class="outline-4">
|
||||
<h4 id="orgef45816"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgfa2060b" class="outline-4">
|
||||
<h4 id="orgfa2060b"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8a63ca0" class="outline-4">
|
||||
<h4 id="org8a63ca0"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org5fc56b1" class="outline-4">
|
||||
<h4 id="org5fc56b1"><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="orge24cdb4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org73a9435" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1096,12 +1096,12 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org40fb902" class="outline-4">
|
||||
<h4 id="org40fb902"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-orgb9c2e65" class="outline-4">
|
||||
<h4 id="orgb9c2e65"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org2450c92" class="outline-3">
|
||||
<h3 id="org2450c92"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org4446e30" class="outline-3">
|
||||
<h3 id="org4446e30"><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
|
||||
@ -1115,8 +1115,8 @@ with the determinant of the wavefunction.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org758b8a6" class="outline-4">
|
||||
<h4 id="org758b8a6"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org74f7d12" class="outline-4">
|
||||
<h4 id="org74f7d12"><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>);
|
||||
@ -1125,14 +1125,14 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2efc3c5" class="outline-4">
|
||||
<h4 id="org2efc3c5"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orgad67732" class="outline-4">
|
||||
<h4 id="orgad67732"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7637a5e" class="outline-4">
|
||||
<h4 id="org7637a5e"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org5ac5b4f" class="outline-4">
|
||||
<h4 id="org5ac5b4f"><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="org147ab4f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0d4d50d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1353,15 +1353,15 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb58f17c" class="outline-4">
|
||||
<h4 id="orgb58f17c"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-orgb79f208" class="outline-4">
|
||||
<h4 id="orgb79f208"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 09:55</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 12:15</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-13 Thu 09:55 -->
|
||||
<!-- 2022-10-13 Thu 12:15 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Memory management</title>
|
||||
@ -311,16 +311,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgfe7e68a">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org3e65677">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org6ebaff3">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orge543c5c">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#orgea86969">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orga6b0936">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgeb58ac7">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org77b283d">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfe7e68a" class="outline-2">
|
||||
<h2 id="orgfe7e68a"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-orgea86969" class="outline-2">
|
||||
<h2 id="orgea86969"><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
|
||||
@ -362,8 +362,8 @@ array, and the number of allocated blocks.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3e65677" class="outline-2">
|
||||
<h2 id="org3e65677"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-orga6b0936" class="outline-2">
|
||||
<h2 id="orga6b0936"><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
|
||||
@ -372,8 +372,8 @@ passing an instance of a <code>qmckl_memory_info_struct</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6ebaff3" class="outline-2">
|
||||
<h2 id="org6ebaff3"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-orgeb58ac7" class="outline-2">
|
||||
<h2 id="orgeb58ac7"><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
|
||||
@ -537,8 +537,8 @@ allocation and needs to be updated.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge543c5c" class="outline-2">
|
||||
<h2 id="orge543c5c"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-org77b283d" class="outline-2">
|
||||
<h2 id="org77b283d"><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
|
||||
@ -633,7 +633,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 09:55</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 12:15</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
122
qmckl_mo.html
122
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>
|
||||
<!-- 2022-10-13 Thu 09:55 -->
|
||||
<!-- 2022-10-13 Thu 12:15 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Molecular Orbitals</title>
|
||||
@ -311,49 +311,49 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orga3b506d">1. Context</a>
|
||||
<li><a href="#org1d754f2">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org03e597a">1.1. Data structure</a></li>
|
||||
<li><a href="#orga668bbe">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org811e578">1.3. Access functions</a>
|
||||
<li><a href="#org1d07450">1.1. Data structure</a></li>
|
||||
<li><a href="#orgef7c151">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org44749ad">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org30751d2">1.3.1. Fortran interfaces</a></li>
|
||||
<li><a href="#orga2051aa">1.3.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbb3e2d4">1.4. Update</a>
|
||||
<li><a href="#org40084ae">1.4. Update</a>
|
||||
<ul>
|
||||
<li><a href="#org13aeeeb">1.4.1. Fortran interface</a></li>
|
||||
<li><a href="#org32dbedb">1.4.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4347dee">2. Computation</a>
|
||||
<li><a href="#orge60e0c9">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org963468e">2.1. Computation of MOs: values only</a>
|
||||
<li><a href="#org1f762e0">2.1. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org8d80486">2.1.1. Get</a></li>
|
||||
<li><a href="#org61758ff">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgac2a949">2.1.3. Compute</a></li>
|
||||
<li><a href="#org486a536">2.1.4. HPC version</a></li>
|
||||
<li><a href="#org62a016d">2.1.1. Get</a></li>
|
||||
<li><a href="#orgc93bcfe">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgf50d5f1">2.1.3. Compute</a></li>
|
||||
<li><a href="#org90af277">2.1.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5a7a57f">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org026a4e4">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org39956b7">2.2.1. Get</a></li>
|
||||
<li><a href="#org16b8ac2">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgf06882f">2.2.3. Compute</a></li>
|
||||
<li><a href="#org835c166">2.2.4. HPC version</a></li>
|
||||
<li><a href="#orgc4bfb7e">2.2.1. Get</a></li>
|
||||
<li><a href="#org2645d37">2.2.2. Provide</a></li>
|
||||
<li><a href="#org2119f2e">2.2.3. Compute</a></li>
|
||||
<li><a href="#org0e0e713">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb7aa50f">2.3. Test</a></li>
|
||||
<li><a href="#org3e1c144">2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga3b506d" class="outline-2">
|
||||
<h2 id="orga3b506d"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org1d754f2" class="outline-2">
|
||||
<h2 id="org1d754f2"><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:
|
||||
@ -433,8 +433,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org03e597a" class="outline-3">
|
||||
<h3 id="org03e597a"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org1d07450" class="outline-3">
|
||||
<h3 id="org1d07450"><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> {
|
||||
@ -486,8 +486,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga668bbe" class="outline-3">
|
||||
<h3 id="orga668bbe"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgef7c151" class="outline-3">
|
||||
<h3 id="orgef7c151"><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
|
||||
@ -507,8 +507,8 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org811e578" class="outline-3">
|
||||
<h3 id="org811e578"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org44749ad" class="outline-3">
|
||||
<h3 id="org44749ad"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
When all the data for the AOs have been provided, the following
|
||||
@ -521,13 +521,13 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org30751d2" class="outline-4">
|
||||
<h4 id="org30751d2"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-orga2051aa" class="outline-4">
|
||||
<h4 id="orga2051aa"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbb3e2d4" class="outline-3">
|
||||
<h3 id="orgbb3e2d4"><span class="section-number-3">1.4</span> Update</h3>
|
||||
<div id="outline-container-org40084ae" class="outline-3">
|
||||
<h3 id="org40084ae"><span class="section-number-3">1.4</span> Update</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Useless MOs can be removed, for instance virtual MOs in a single
|
||||
@ -548,22 +548,22 @@ otherwise it is kept.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org13aeeeb" class="outline-4">
|
||||
<h4 id="org13aeeeb"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org32dbedb" class="outline-4">
|
||||
<h4 id="org32dbedb"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4347dee" class="outline-2">
|
||||
<h2 id="org4347dee"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orge60e0c9" class="outline-2">
|
||||
<h2 id="orge60e0c9"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org963468e" class="outline-3">
|
||||
<h3 id="org963468e"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-org1f762e0" class="outline-3">
|
||||
<h3 id="org1f762e0"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
<div id="outline-container-org8d80486" class="outline-4">
|
||||
<h4 id="org8d80486"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org62a016d" class="outline-4">
|
||||
<h4 id="org62a016d"><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>
|
||||
@ -587,8 +587,8 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org61758ff" class="outline-4">
|
||||
<h4 id="org61758ff"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgc93bcfe" class="outline-4">
|
||||
<h4 id="orgc93bcfe"><span class="section-number-4">2.1.2</span> Provide</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_provide_mo_basis_mo_value</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -673,10 +673,10 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgac2a949" class="outline-4">
|
||||
<h4 id="orgac2a949"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-orgf50d5f1" class="outline-4">
|
||||
<h4 id="orgf50d5f1"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org4399166" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgad88bd4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -850,8 +850,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org486a536" class="outline-4">
|
||||
<h4 id="org486a536"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div id="outline-container-org90af277" class="outline-4">
|
||||
<h4 id="org90af277"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -944,12 +944,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5a7a57f" class="outline-3">
|
||||
<h3 id="org5a7a57f"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org026a4e4" class="outline-3">
|
||||
<h3 id="org026a4e4"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-org39956b7" class="outline-4">
|
||||
<h4 id="org39956b7"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgc4bfb7e" class="outline-4">
|
||||
<h4 id="orgc4bfb7e"><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>
|
||||
@ -973,8 +973,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org16b8ac2" class="outline-4">
|
||||
<h4 id="org16b8ac2"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org2645d37" class="outline-4">
|
||||
<h4 id="org2645d37"><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_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -1058,10 +1058,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf06882f" class="outline-4">
|
||||
<h4 id="orgf06882f"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org2119f2e" class="outline-4">
|
||||
<h4 id="org2119f2e"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org46b4688" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb3f221f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1233,8 +1233,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org835c166" class="outline-4">
|
||||
<h4 id="org835c166"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org0e0e713" class="outline-4">
|
||||
<h4 id="org0e0e713"><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
|
||||
@ -1380,14 +1380,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb7aa50f" class="outline-3">
|
||||
<h3 id="orgb7aa50f"><span class="section-number-3">2.3</span> Test</h3>
|
||||
<div id="outline-container-org3e1c144" class="outline-3">
|
||||
<h3 id="org3e1c144"><span class="section-number-3">2.3</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 09:55</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 12:15</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-13 Thu 09:55 -->
|
||||
<!-- 2022-10-13 Thu 12:15 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Nucleus</title>
|
||||
@ -333,28 +333,28 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org03653c8">1. Context</a>
|
||||
<li><a href="#org3c5c442">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org2f70c52">1.1. Data structure</a></li>
|
||||
<li><a href="#org1fe5549">1.2. Access functions</a></li>
|
||||
<li><a href="#org2eff656">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org2b87b64">1.4. Test</a></li>
|
||||
<li><a href="#orgc3f1150">1.1. Data structure</a></li>
|
||||
<li><a href="#orga839a21">1.2. Access functions</a></li>
|
||||
<li><a href="#org9ed3c1f">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org104a586">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc916e52">2. Computation</a>
|
||||
<li><a href="#org7fe6a24">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgbcbefa5">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org26a90ab">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org7cf40bb">2.1.1. Get</a></li>
|
||||
<li><a href="#org7583cff">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgd6421d8">2.1.3. Test</a></li>
|
||||
<li><a href="#org8fb1209">2.1.1. Get</a></li>
|
||||
<li><a href="#org697c774">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgfb6fe18">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd947f4d">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#org5146784">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org76ee062">2.2.1. Get</a></li>
|
||||
<li><a href="#org1a0e3cc">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgbf93d87">2.2.3. Test</a></li>
|
||||
<li><a href="#orge57d340">2.2.1. Get</a></li>
|
||||
<li><a href="#orgeace8cb">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgab7dea8">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -363,8 +363,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org03653c8" class="outline-2">
|
||||
<h2 id="org03653c8"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org3c5c442" class="outline-2">
|
||||
<h2 id="org3c5c442"><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:
|
||||
@ -461,8 +461,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f70c52" class="outline-3">
|
||||
<h3 id="org2f70c52"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgc3f1150" class="outline-3">
|
||||
<h3 id="orgc3f1150"><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> {
|
||||
@ -516,8 +516,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1fe5549" class="outline-3">
|
||||
<h3 id="org1fe5549"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orga839a21" class="outline-3">
|
||||
<h3 id="orga839a21"><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
|
||||
@ -531,8 +531,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2eff656" class="outline-3">
|
||||
<h3 id="org2eff656"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org9ed3c1f" class="outline-3">
|
||||
<h3 id="org9ed3c1f"><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
|
||||
@ -578,8 +578,8 @@ are be given in atomic units.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2b87b64" class="outline-3">
|
||||
<h3 id="org2b87b64"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org104a586" class="outline-3">
|
||||
<h3 id="org104a586"><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;
|
||||
@ -648,8 +648,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, chbrclf_nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc916e52" class="outline-2">
|
||||
<h2 id="orgc916e52"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org7fe6a24" class="outline-2">
|
||||
<h2 id="org7fe6a24"><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
|
||||
@ -662,12 +662,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbcbefa5" class="outline-3">
|
||||
<h3 id="orgbcbefa5"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org26a90ab" class="outline-3">
|
||||
<h3 id="org26a90ab"><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-org7cf40bb" class="outline-4">
|
||||
<h4 id="org7cf40bb"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org8fb1209" class="outline-4">
|
||||
<h4 id="org8fb1209"><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>
|
||||
@ -679,10 +679,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7583cff" class="outline-4">
|
||||
<h4 id="org7583cff"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org697c774" class="outline-4">
|
||||
<h4 id="org697c774"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org5cc1283" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8ef475d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -760,8 +760,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd6421d8" class="outline-4">
|
||||
<h4 id="orgd6421d8"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgfb6fe18" class="outline-4">
|
||||
<h4 id="orgfb6fe18"><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>*/
|
||||
@ -780,8 +780,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd947f4d" class="outline-3">
|
||||
<h3 id="orgd947f4d"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org5146784" class="outline-3">
|
||||
<h3 id="org5146784"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
\[
|
||||
@ -790,8 +790,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org76ee062" class="outline-4">
|
||||
<h4 id="org76ee062"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orge57d340" class="outline-4">
|
||||
<h4 id="orge57d340"><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>);
|
||||
@ -800,10 +800,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1a0e3cc" class="outline-4">
|
||||
<h4 id="org1a0e3cc"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgeace8cb" class="outline-4">
|
||||
<h4 id="orgeace8cb"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgf8a67a1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4e975af" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -893,8 +893,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbf93d87" class="outline-4">
|
||||
<h4 id="orgbf93d87"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgab7dea8" class="outline-4">
|
||||
<h4 id="orgab7dea8"><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>*/
|
||||
@ -914,7 +914,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 09:55</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 12:15</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-13 Thu 09:55 -->
|
||||
<!-- 2022-10-13 Thu 12:15 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Numerical precision</title>
|
||||
@ -333,16 +333,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orge472dc2">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgfd31051">2. Precision</a></li>
|
||||
<li><a href="#orgfef6edb">3. Range</a></li>
|
||||
<li><a href="#org03a94cf">4. Helper functions</a></li>
|
||||
<li><a href="#org1ffaefc">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org2f9cf95">2. Precision</a></li>
|
||||
<li><a href="#org57b0d12">3. Range</a></li>
|
||||
<li><a href="#orgc670911">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge472dc2" class="outline-2">
|
||||
<h2 id="orge472dc2"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org1ffaefc" class="outline-2">
|
||||
<h2 id="org1ffaefc"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Controlling numerical precision enables optimizations. Here, the
|
||||
@ -353,7 +353,7 @@ Arithmetic (IEEE 754),
|
||||
refers to the number of exponent bits.
|
||||
</p>
|
||||
|
||||
<table id="org4fafdd5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org162a841" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -397,8 +397,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfd31051" class="outline-2">
|
||||
<h2 id="orgfd31051"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org2f9cf95" class="outline-2">
|
||||
<h2 id="org2f9cf95"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
<code>qmckl_context_set_numprec_precision</code> modifies the parameter for the
|
||||
@ -485,8 +485,8 @@ numerical precision in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfef6edb" class="outline-2">
|
||||
<h2 id="orgfef6edb"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org57b0d12" class="outline-2">
|
||||
<h2 id="org57b0d12"><span class="section-number-2">3</span> Range</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
<code>qmckl_set_numprec_range</code> modifies the parameter for the numerical
|
||||
@ -561,8 +561,8 @@ range in a given context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org03a94cf" class="outline-2">
|
||||
<h2 id="org03a94cf"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-orgc670911" class="outline-2">
|
||||
<h2 id="orgc670911"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -581,7 +581,7 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 09:55</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 12:15</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-13 Thu 09:55 -->
|
||||
<!-- 2022-10-13 Thu 12:15 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Point</title>
|
||||
@ -333,25 +333,25 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org9568b39">1. Context</a>
|
||||
<li><a href="#org5620c62">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org6faddc5">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb8c28f4">1.2. Access functions</a>
|
||||
<li><a href="#orgb8483df">1.1. Data structure</a></li>
|
||||
<li><a href="#org7b94cc3">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orga8b3d6f">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org8ee4646">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org6f1b858">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orge78ea09">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4aad18a">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orge5b807f">1.4. Test</a></li>
|
||||
<li><a href="#orgdc8184f">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org6306ba2">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9568b39" class="outline-2">
|
||||
<h2 id="org9568b39"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org5620c62" class="outline-2">
|
||||
<h2 id="org5620c62"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -401,8 +401,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6faddc5" class="outline-3">
|
||||
<h3 id="org6faddc5"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgb8483df" class="outline-3">
|
||||
<h3 id="orgb8483df"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_point_struct</span> {
|
||||
@ -438,8 +438,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb8c28f4" class="outline-3">
|
||||
<h3 id="orgb8c28f4"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org7b94cc3" class="outline-3">
|
||||
<h3 id="org7b94cc3"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
||||
@ -450,8 +450,8 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga8b3d6f" class="outline-4">
|
||||
<h4 id="orga8b3d6f"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org6f1b858" class="outline-4">
|
||||
<h4 id="org6f1b858"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div class="outline-text-4" id="text-1-2-1">
|
||||
<p>
|
||||
Returns the number of points stored in the context.
|
||||
@ -473,8 +473,8 @@ Returns the number of points stored in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8ee4646" class="outline-4">
|
||||
<h4 id="org8ee4646"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-orge78ea09" class="outline-4">
|
||||
<h4 id="orge78ea09"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-2-2">
|
||||
<p>
|
||||
Returns the point coordinates as sequences of (x,y,z).
|
||||
@ -502,8 +502,8 @@ The pointer is assumed to point on a memory block of size
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org4aad18a" class="outline-3">
|
||||
<h3 id="org4aad18a"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgdc8184f" class="outline-3">
|
||||
<h3 id="orgdc8184f"><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
|
||||
@ -635,8 +635,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orge5b807f" class="outline-3">
|
||||
<h3 id="orge5b807f"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org6306ba2" class="outline-3">
|
||||
<h3 id="org6306ba2"><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>*/
|
||||
@ -695,7 +695,7 @@ rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord3,
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 09:55</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 12:15</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-13 Thu 09:55 -->
|
||||
<!-- 2022-10-13 Thu 12:15 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Sherman-Morrison-Woodbury</title>
|
||||
@ -333,86 +333,86 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orge919fab">1. Headers</a></li>
|
||||
<li><a href="#org4a47370">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org283d213">1. Headers</a></li>
|
||||
<li><a href="#orga5224de">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#orgb4a168d">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#org7d642bf">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgaa63394">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org2271b61">2.1.2. C header</a></li>
|
||||
<li><a href="#orga222a45">2.1.3. C source</a></li>
|
||||
<li><a href="#orgd6f8084">2.1.4. Performance</a></li>
|
||||
<li><a href="#orged62235">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org6d381bb">2.1.2. C header</a></li>
|
||||
<li><a href="#org028650b">2.1.3. C source</a></li>
|
||||
<li><a href="#org451f031">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1b563f4">3. Woodbury 2x2</a>
|
||||
<li><a href="#org8e8b236">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org2d96bed">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#org24ad78c">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org65a0cbb">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org65b30e6">3.1.2. C header</a></li>
|
||||
<li><a href="#org1ce7db0">3.1.3. C source</a></li>
|
||||
<li><a href="#org97b246f">3.1.4. Performance</a></li>
|
||||
<li><a href="#org66b2a5e">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org9d71cc7">3.1.2. C header</a></li>
|
||||
<li><a href="#org0ecbd4d">3.1.3. C source</a></li>
|
||||
<li><a href="#orgc5941a3">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1f42d98">4. Woodbury 3x3</a>
|
||||
<li><a href="#org3e3adc9">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#orge77cc2f">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#org39f85aa">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org239d39b">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org37cfe45">4.1.2. C header</a></li>
|
||||
<li><a href="#org8d81023">4.1.3. C source</a></li>
|
||||
<li><a href="#orge0c6c9c">4.1.4. Performance…</a></li>
|
||||
<li><a href="#orgb2d52a0">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org484df59">4.1.2. C header</a></li>
|
||||
<li><a href="#org8f46446">4.1.3. C source</a></li>
|
||||
<li><a href="#org69952d6">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge6c825a">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#org1a54fc8">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orgfda3705">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#orgf5e8ce2">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orge595ed9">5.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd807e82">5.1.2. C header</a></li>
|
||||
<li><a href="#org1944926">5.1.3. C source</a></li>
|
||||
<li><a href="#org18648d1">5.1.4. Performance…</a></li>
|
||||
<li><a href="#org41215f6">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org22ae1ea">5.1.2. C header</a></li>
|
||||
<li><a href="#org5171079">5.1.3. C source</a></li>
|
||||
<li><a href="#org761961f">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org706b4f0">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#org82e0078">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orgbd2e70a">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#org85cee57">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#org2472e42">6.1.1. Requirements</a></li>
|
||||
<li><a href="#orgacdda34">6.1.2. C header</a></li>
|
||||
<li><a href="#orgaf1d6d9">6.1.3. C source</a></li>
|
||||
<li><a href="#org86d6360">6.1.4. Performance…</a></li>
|
||||
<li><a href="#orgcbc0b56">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org29507b7">6.1.2. C header</a></li>
|
||||
<li><a href="#org875adc8">6.1.3. C source</a></li>
|
||||
<li><a href="#orgb3d8456">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9577fed">7. Helper Functions</a>
|
||||
<li><a href="#org8a1e943">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgb3d1ef9">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#org3b9c2e9">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org37877c7">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orgcc799b1">7.1.2. C header</a></li>
|
||||
<li><a href="#orge0463aa">7.1.3. C source</a></li>
|
||||
<li><a href="#org3048b08">7.1.4. Performance</a></li>
|
||||
<li><a href="#orgdb59eec">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb3b1dfc">7.1.2. C header</a></li>
|
||||
<li><a href="#org763acf6">7.1.3. C source</a></li>
|
||||
<li><a href="#org2f1a67d">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org97008df">8. End of files</a></li>
|
||||
<li><a href="#org03ab8f5">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge919fab" class="outline-2">
|
||||
<h2 id="orge919fab"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org283d213" class="outline-2">
|
||||
<h2 id="org283d213"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;">"qmckl.h"</span>
|
||||
@ -431,12 +431,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4a47370" class="outline-2">
|
||||
<h2 id="org4a47370"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-orga5224de" class="outline-2">
|
||||
<h2 id="orga5224de"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgb4a168d" class="outline-3">
|
||||
<h3 id="orgb4a168d"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-org7d642bf" class="outline-3">
|
||||
<h3 id="org7d642bf"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
This is the simplest of the available Sherman-Morrison-Woodbury kernels. It applies rank-1 updates one by one in
|
||||
@ -478,7 +478,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org4f684ee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbfed818" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -557,8 +557,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaa63394" class="outline-4">
|
||||
<h4 id="orgaa63394"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orged62235" class="outline-4">
|
||||
<h4 id="orged62235"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -573,8 +573,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2271b61" class="outline-4">
|
||||
<h4 id="org2271b61"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org6d381bb" class="outline-4">
|
||||
<h4 id="org6d381bb"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison</span> (
|
||||
@ -592,8 +592,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga222a45" class="outline-4">
|
||||
<h4 id="orga222a45"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-org028650b" class="outline-4">
|
||||
<h4 id="org028650b"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -663,8 +663,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd6f8084" class="outline-4">
|
||||
<h4 id="orgd6f8084"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org451f031" class="outline-4">
|
||||
<h4 id="org451f031"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is not useful to
|
||||
@ -676,12 +676,12 @@ where applying the update causes singular behaviour.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b563f4" class="outline-2">
|
||||
<h2 id="org1b563f4"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org8e8b236" class="outline-2">
|
||||
<h2 id="org8e8b236"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org2d96bed" class="outline-3">
|
||||
<h3 id="org2d96bed"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-org24ad78c" class="outline-3">
|
||||
<h3 id="org24ad78c"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -705,7 +705,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<table id="orgdc528ea" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2b811fa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -777,8 +777,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org65a0cbb" class="outline-4">
|
||||
<h4 id="org65a0cbb"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org66b2a5e" class="outline-4">
|
||||
<h4 id="org66b2a5e"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -792,8 +792,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org65b30e6" class="outline-4">
|
||||
<h4 id="org65b30e6"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org9d71cc7" class="outline-4">
|
||||
<h4 id="org9d71cc7"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2</span> (
|
||||
@ -810,8 +810,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ce7db0" class="outline-4">
|
||||
<h4 id="org1ce7db0"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-org0ecbd4d" class="outline-4">
|
||||
<h4 id="org0ecbd4d"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -898,8 +898,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org97b246f" class="outline-4">
|
||||
<h4 id="org97b246f"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgc5941a3" class="outline-4">
|
||||
<h4 id="orgc5941a3"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 2 rank-1 updates and
|
||||
@ -910,12 +910,12 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1f42d98" class="outline-2">
|
||||
<h2 id="org1f42d98"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org3e3adc9" class="outline-2">
|
||||
<h2 id="org3e3adc9"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orge77cc2f" class="outline-3">
|
||||
<h3 id="orge77cc2f"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-org39f85aa" class="outline-3">
|
||||
<h3 id="org39f85aa"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
The 3x3 version of the Woodbury 2x2 kernel. It is used to apply three
|
||||
@ -936,7 +936,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<table id="org1ec8f46" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbc5cfb9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1008,8 +1008,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org239d39b" class="outline-4">
|
||||
<h4 id="org239d39b"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgb2d52a0" class="outline-4">
|
||||
<h4 id="orgb2d52a0"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-4-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -1023,8 +1023,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org37cfe45" class="outline-4">
|
||||
<h4 id="org37cfe45"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org484df59" class="outline-4">
|
||||
<h4 id="org484df59"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3</span> (
|
||||
@ -1041,8 +1041,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d81023" class="outline-4">
|
||||
<h4 id="org8d81023"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-org8f46446" class="outline-4">
|
||||
<h4 id="org8f46446"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-4-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1144,8 +1144,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge0c6c9c" class="outline-4">
|
||||
<h4 id="orge0c6c9c"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org69952d6" class="outline-4">
|
||||
<h4 id="org69952d6"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-4-1-4">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 3 rank-1 updates and
|
||||
@ -1156,12 +1156,12 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge6c825a" class="outline-2">
|
||||
<h2 id="orge6c825a"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-org1a54fc8" class="outline-2">
|
||||
<h2 id="org1a54fc8"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-orgfda3705" class="outline-3">
|
||||
<h3 id="orgfda3705"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-orgf5e8ce2" class="outline-3">
|
||||
<h3 id="orgf5e8ce2"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
||||
@ -1183,7 +1183,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org1352a37" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcd6b7fa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1267,8 +1267,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orge595ed9" class="outline-4">
|
||||
<h4 id="orge595ed9"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org41215f6" class="outline-4">
|
||||
<h4 id="org41215f6"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1283,8 +1283,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd807e82" class="outline-4">
|
||||
<h4 id="orgd807e82"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-org22ae1ea" class="outline-4">
|
||||
<h4 id="org22ae1ea"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_splitting</span> (
|
||||
@ -1302,8 +1302,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1944926" class="outline-4">
|
||||
<h4 id="org1944926"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-org5171079" class="outline-4">
|
||||
<h4 id="org5171079"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1343,8 +1343,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org18648d1" class="outline-4">
|
||||
<h4 id="org18648d1"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org761961f" class="outline-4">
|
||||
<h4 id="org761961f"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-5-1-4">
|
||||
<p>
|
||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
||||
@ -1354,12 +1354,12 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org706b4f0" class="outline-2">
|
||||
<h2 id="org706b4f0"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-org82e0078" class="outline-2">
|
||||
<h2 id="org82e0078"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
</div>
|
||||
<div id="outline-container-orgbd2e70a" class="outline-3">
|
||||
<h3 id="orgbd2e70a"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-org85cee57" class="outline-3">
|
||||
<h3 id="org85cee57"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div class="outline-text-3" id="text-6-1">
|
||||
<p>
|
||||
The Woodbury 3x3 and 2x2 kernel with Sherman-Morrison and update splitting combines the low-level Woodbury 3x3 kernel,
|
||||
@ -1374,7 +1374,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org5dd7c62" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4f98991" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1454,8 +1454,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org2472e42" class="outline-4">
|
||||
<h4 id="org2472e42"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgcbc0b56" class="outline-4">
|
||||
<h4 id="orgcbc0b56"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-6-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1470,8 +1470,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgacdda34" class="outline-4">
|
||||
<h4 id="orgacdda34"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-org29507b7" class="outline-4">
|
||||
<h4 id="org29507b7"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_smw32s</span> (
|
||||
@ -1489,8 +1489,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaf1d6d9" class="outline-4">
|
||||
<h4 id="orgaf1d6d9"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-org875adc8" class="outline-4">
|
||||
<h4 id="org875adc8"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-6-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1568,8 +1568,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org86d6360" class="outline-4">
|
||||
<h4 id="org86d6360"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgb3d8456" class="outline-4">
|
||||
<h4 id="orgb3d8456"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-6-1-4">
|
||||
<p>
|
||||
This kernel performs best for update cycles with 2 or more rank-1 updates and the fail-rate is low.
|
||||
@ -1579,8 +1579,8 @@ This kernel performs best for update cycles with 2 or more rank-1 updates and th
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9577fed" class="outline-2">
|
||||
<h2 id="org9577fed"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-org8a1e943" class="outline-2">
|
||||
<h2 id="org8a1e943"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<p>
|
||||
Private helper-functions that are used by the Sherman-Morrison-Woodbury kernels.
|
||||
@ -1588,8 +1588,8 @@ These functions can only be used internally by the kernels in this module.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb3d1ef9" class="outline-3">
|
||||
<h3 id="orgb3d1ef9"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-org3b9c2e9" class="outline-3">
|
||||
<h3 id="org3b9c2e9"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-7-1">
|
||||
<p>
|
||||
<code>qmckl_slagel_splitting</code> is the non-recursive, inner part of the 'Sherman-Morrison with update splitting'-kernel.
|
||||
@ -1609,7 +1609,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org3269f2f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8d6690a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,8 +1703,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org37877c7" class="outline-4">
|
||||
<h4 id="org37877c7"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgdb59eec" class="outline-4">
|
||||
<h4 id="orgdb59eec"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-7-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>LDS >= 2</code></li>
|
||||
@ -1721,8 +1721,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcc799b1" class="outline-4">
|
||||
<h4 id="orgcc799b1"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgb3b1dfc" class="outline-4">
|
||||
<h4 id="orgb3b1dfc"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-7-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #0000ff;">qmckl_slagel_splitting</span> (
|
||||
@ -1742,8 +1742,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge0463aa" class="outline-4">
|
||||
<h4 id="orge0463aa"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-org763acf6" class="outline-4">
|
||||
<h4 id="org763acf6"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-7-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1821,8 +1821,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3048b08" class="outline-4">
|
||||
<h4 id="org3048b08"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org2f1a67d" class="outline-4">
|
||||
<h4 id="org2f1a67d"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-7-1-4">
|
||||
<p>
|
||||
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
||||
@ -1833,8 +1833,8 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org97008df" class="outline-2">
|
||||
<h2 id="org97008df"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-org03ab8f5" class="outline-2">
|
||||
<h2 id="org03ab8f5"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"> <span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
||||
@ -1848,7 +1848,7 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 09:55</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 12:15</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-13 Thu 09:55 -->
|
||||
<!-- 2022-10-13 Thu 12:15 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Data for Tests</title>
|
||||
@ -233,27 +233,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org69ccb09">1. CHBrClF</a>
|
||||
<li><a href="#org00ff0a1">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#orgdc224b8">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgce302bb">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orge7bc7e4">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org922f959">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#orga287806">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org8d8ec1f">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgb2e559f">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org03d8c5b">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org77d8911">2. N2</a>
|
||||
<li><a href="#orgbc49ea0">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#orgf1f94e3">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orge619efe">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org9f904d9">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org67186f8">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgcadbd85">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org02293f5">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org69ccb09" class="outline-2">
|
||||
<h2 id="org69ccb09"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org00ff0a1" class="outline-2">
|
||||
<h2 id="org00ff0a1"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
This test is the all-electron Hartree-Fock wave function of CHClBr,
|
||||
@ -337,8 +337,8 @@ and with a high maximum angular momentum.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgdc224b8" class="outline-3">
|
||||
<h3 id="orgdc224b8"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orga287806" class="outline-3">
|
||||
<h3 id="orga287806"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<pre class="example">
|
||||
5
|
||||
@ -368,8 +368,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgce302bb" class="outline-3">
|
||||
<h3 id="orgce302bb"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org8d8ec1f" class="outline-3">
|
||||
<h3 id="org8d8ec1f"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<pre class="example">
|
||||
HYDROGEN
|
||||
@ -1288,8 +1288,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge7bc7e4" class="outline-3">
|
||||
<h3 id="orge7bc7e4"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgb2e559f" class="outline-3">
|
||||
<h3 id="orgb2e559f"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">chbrclf_mo_num</span> ((<span style="color: #228b22;">int64_t</span>) 224)
|
||||
@ -60213,8 +60213,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org922f959" class="outline-3">
|
||||
<h3 id="org922f959"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org03d8c5b" class="outline-3">
|
||||
<h3 id="org03d8c5b"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60373,8 +60373,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org77d8911" class="outline-2">
|
||||
<h2 id="org77d8911"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-orgbc49ea0" class="outline-2">
|
||||
<h2 id="orgbc49ea0"><span class="section-number-2">2</span> N2</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60415,8 +60415,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf1f94e3" class="outline-3">
|
||||
<h3 id="orgf1f94e3"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org67186f8" class="outline-3">
|
||||
<h3 id="org67186f8"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<pre class="example">
|
||||
2
|
||||
@ -60443,8 +60443,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge619efe" class="outline-3">
|
||||
<h3 id="orge619efe"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgcadbd85" class="outline-3">
|
||||
<h3 id="orgcadbd85"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60473,8 +60473,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9f904d9" class="outline-3">
|
||||
<h3 id="org9f904d9"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org02293f5" class="outline-3">
|
||||
<h3 id="org02293f5"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60573,7 +60573,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2022-10-13 Thu 09:55</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 12:15</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-13 Thu 09:55 -->
|
||||
<!-- 2022-10-13 Thu 12:15 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>TREXIO I/O library</title>
|
||||
@ -311,53 +311,53 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org6b33137">1. Local functions</a>
|
||||
<li><a href="#orga13b35d">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgf9258b2">1.1. Open file</a></li>
|
||||
<li><a href="#org84115ed">1.2. Electron</a></li>
|
||||
<li><a href="#org919b827">1.3. Nucleus</a>
|
||||
<li><a href="#orgfa68ef8">1.1. Open file</a></li>
|
||||
<li><a href="#orgc543727">1.2. Electron</a></li>
|
||||
<li><a href="#org3ff272d">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org5282e88">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org51e2ba0">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org65c5081">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org54cd2f3">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org736a4bf">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org80b6ec8">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge80198d">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org3c6485a">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#orge81ac8d">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org79dabd7">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org5ad85a8">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org1710505">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org1274969">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org14027dc">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org1065964">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org41c732b">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org551eafa">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org349ff5e">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org02063f0">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org398d132">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgf2f06f6">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org83b043b">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#orgb4ff7a5">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org4eefea9">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org9204639">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org2911ad5">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org5b0d6cb">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org0f00fe7">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org9228933">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org6029d3e">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orga750080">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org543e67a">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orga2c3900">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org8fb61b7">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgbd73d88">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org9de5b74">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org510f6c2">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org302a06e">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#orge3f9469">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org769fd80">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#orgd898f64">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgbed19f2">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org448b960">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#orgb3cbd5d">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga3527b1">2. Read everything</a></li>
|
||||
<li><a href="#org5ca98a6">3. Test</a>
|
||||
<li><a href="#orgc2cb782">2. Read everything</a></li>
|
||||
<li><a href="#org0cb9cdd">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org37f1dab">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orge7695e0">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org92b7a4a">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org57d879c">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org51df208">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org6310adc">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org250bfd2">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org1ed28ea">3.0.4. MO Basis</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -366,8 +366,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6b33137" class="outline-2">
|
||||
<h2 id="org6b33137"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-orga13b35d" class="outline-2">
|
||||
<h2 id="orga13b35d"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Functions defined in this section are all local: they should not be
|
||||
@ -390,8 +390,8 @@ In the functions defined in this section, we use as local variables
|
||||
</ul>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf9258b2" class="outline-3">
|
||||
<h3 id="orgf9258b2"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-orgfa68ef8" class="outline-3">
|
||||
<h3 id="orgfa68ef8"><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
|
||||
@ -429,8 +429,8 @@ groups of data by passing the <code>trexio_t</code> handle.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org84115ed" class="outline-3">
|
||||
<h3 id="org84115ed"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-orgc543727" class="outline-3">
|
||||
<h3 id="orgc543727"><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.
|
||||
@ -481,8 +481,8 @@ We read the number of up-spin and down-spin electrons.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org919b827" class="outline-3">
|
||||
<h3 id="org919b827"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org3ff272d" class="outline-3">
|
||||
<h3 id="org3ff272d"><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.
|
||||
@ -502,8 +502,8 @@ In this section we read the number of nuclei, the molecular geometry and nuclear
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5282e88" class="outline-4">
|
||||
<h4 id="org5282e88"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org54cd2f3" class="outline-4">
|
||||
<h4 id="org54cd2f3"><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;
|
||||
@ -526,8 +526,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org51e2ba0" class="outline-4">
|
||||
<h4 id="org51e2ba0"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org736a4bf" class="outline-4">
|
||||
<h4 id="org736a4bf"><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">{
|
||||
@ -567,8 +567,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org65c5081" class="outline-4">
|
||||
<h4 id="org65c5081"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org80b6ec8" class="outline-4">
|
||||
<h4 id="org80b6ec8"><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
|
||||
@ -623,8 +623,8 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge80198d" class="outline-3">
|
||||
<h3 id="orge80198d"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org3c6485a" class="outline-3">
|
||||
<h3 id="org3c6485a"><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.
|
||||
@ -650,8 +650,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge81ac8d" class="outline-4">
|
||||
<h4 id="orge81ac8d"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-orgb4ff7a5" class="outline-4">
|
||||
<h4 id="orgb4ff7a5"><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
|
||||
@ -682,8 +682,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org79dabd7" class="outline-4">
|
||||
<h4 id="org79dabd7"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org4eefea9" class="outline-4">
|
||||
<h4 id="org4eefea9"><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;
|
||||
@ -707,8 +707,8 @@ rc = qmckl_set_ao_basis_shell_num(context, shell_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ad85a8" class="outline-4">
|
||||
<h4 id="org5ad85a8"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org9204639" class="outline-4">
|
||||
<h4 id="org9204639"><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;
|
||||
@ -732,8 +732,8 @@ rc = qmckl_set_ao_basis_prim_num(context, prim_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1710505" class="outline-4">
|
||||
<h4 id="org1710505"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org2911ad5" class="outline-4">
|
||||
<h4 id="org2911ad5"><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;
|
||||
@ -757,8 +757,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1274969" class="outline-4">
|
||||
<h4 id="org1274969"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org5b0d6cb" class="outline-4">
|
||||
<h4 id="org5b0d6cb"><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">{
|
||||
@ -838,8 +838,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org14027dc" class="outline-4">
|
||||
<h4 id="org14027dc"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org0f00fe7" class="outline-4">
|
||||
<h4 id="org0f00fe7"><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">{
|
||||
@ -924,8 +924,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1065964" class="outline-4">
|
||||
<h4 id="org1065964"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org9228933" class="outline-4">
|
||||
<h4 id="org9228933"><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">{
|
||||
@ -970,8 +970,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org41c732b" class="outline-4">
|
||||
<h4 id="org41c732b"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org6029d3e" class="outline-4">
|
||||
<h4 id="org6029d3e"><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">{
|
||||
@ -1055,8 +1055,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org551eafa" class="outline-4">
|
||||
<h4 id="org551eafa"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-orga750080" class="outline-4">
|
||||
<h4 id="orga750080"><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">{
|
||||
@ -1136,8 +1136,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org349ff5e" class="outline-4">
|
||||
<h4 id="org349ff5e"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org543e67a" class="outline-4">
|
||||
<h4 id="org543e67a"><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">{
|
||||
@ -1182,8 +1182,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org02063f0" class="outline-4">
|
||||
<h4 id="org02063f0"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orga2c3900" class="outline-4">
|
||||
<h4 id="orga2c3900"><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">{
|
||||
@ -1228,8 +1228,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org398d132" class="outline-4">
|
||||
<h4 id="org398d132"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org8fb61b7" class="outline-4">
|
||||
<h4 id="org8fb61b7"><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">{
|
||||
@ -1274,8 +1274,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf2f06f6" class="outline-4">
|
||||
<h4 id="orgf2f06f6"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-orgbd73d88" class="outline-4">
|
||||
<h4 id="orgbd73d88"><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">{
|
||||
@ -1320,8 +1320,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org83b043b" class="outline-4">
|
||||
<h4 id="org83b043b"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org9de5b74" class="outline-4">
|
||||
<h4 id="org9de5b74"><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">{
|
||||
@ -1376,8 +1376,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org510f6c2" class="outline-3">
|
||||
<h3 id="org510f6c2"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org302a06e" class="outline-3">
|
||||
<h3 id="org302a06e"><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.
|
||||
@ -1403,8 +1403,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge3f9469" class="outline-4">
|
||||
<h4 id="orge3f9469"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-orgd898f64" class="outline-4">
|
||||
<h4 id="orgd898f64"><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;
|
||||
@ -1427,8 +1427,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org769fd80" class="outline-4">
|
||||
<h4 id="org769fd80"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-orgbed19f2" class="outline-4">
|
||||
<h4 id="orgbed19f2"><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">{
|
||||
@ -1477,12 +1477,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org448b960" class="outline-3">
|
||||
<h3 id="org448b960"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-orgb3cbd5d" class="outline-3">
|
||||
<h3 id="orgb3cbd5d"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orga3527b1" class="outline-2">
|
||||
<h2 id="orga3527b1"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-orgc2cb782" class="outline-2">
|
||||
<h2 id="orgc2cb782"><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>
|
||||
@ -1557,8 +1557,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ca98a6" class="outline-2">
|
||||
<h2 id="org5ca98a6"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org0cb9cdd" class="outline-2">
|
||||
<h2 id="org0cb9cdd"><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
|
||||
@ -1582,8 +1582,8 @@ rc = qmckl_trexio_read(context, filename, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org37f1dab" class="outline-4">
|
||||
<h4 id="org37f1dab"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org51df208" class="outline-4">
|
||||
<h4 id="org51df208"><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>);
|
||||
@ -1601,8 +1601,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge7695e0" class="outline-4">
|
||||
<h4 id="orge7695e0"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org6310adc" class="outline-4">
|
||||
<h4 id="org6310adc"><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>);
|
||||
@ -1642,8 +1642,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org92b7a4a" class="outline-4">
|
||||
<h4 id="org92b7a4a"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org250bfd2" class="outline-4">
|
||||
<h4 id="org250bfd2"><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>);
|
||||
@ -1751,8 +1751,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org57d879c" class="outline-4">
|
||||
<h4 id="org57d879c"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org1ed28ea" class="outline-4">
|
||||
<h4 id="org1ed28ea"><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>);
|
||||
@ -1783,7 +1783,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 09:55</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 12:15</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-10-13 Thu 09:55 -->
|
||||
<!-- 2022-10-13 Thu 12:15 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Verificarlo CI</title>
|
||||
@ -311,22 +311,22 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgab4dcc0">1. Verificarlo probes</a>
|
||||
<li><a href="#orgaf7eab9">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org1165655">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgb787507">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgf0df6f0">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org8215548">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org0fd87bd">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgda7167d">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org2fcd428">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org7c8edef">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orga685bcb">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgc74fbde">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="#org321a3ea">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org67b9345">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgab4dcc0" class="outline-2">
|
||||
<h2 id="orgab4dcc0"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-orgaf7eab9" class="outline-2">
|
||||
<h2 id="orgaf7eab9"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
This file contains utility functions to enable the Verificarlo
|
||||
@ -377,8 +377,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org1165655" class="outline-3">
|
||||
<h3 id="org1165655"><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-orgda7167d" class="outline-3">
|
||||
<h3 id="orgda7167d"><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>();
|
||||
@ -396,8 +396,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb787507" class="outline-3">
|
||||
<h3 id="orgb787507"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org2fcd428" class="outline-3">
|
||||
<h3 id="org2fcd428"><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>
|
||||
@ -432,8 +432,8 @@ if <code>VFC_CI</code> is undefined, return <code>false</code> (no error)
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf0df6f0" class="outline-3">
|
||||
<h3 id="orgf0df6f0"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org7c8edef" class="outline-3">
|
||||
<h3 id="org7c8edef"><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>
|
||||
@ -473,8 +473,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8215548" class="outline-3">
|
||||
<h3 id="org8215548"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-orga685bcb" class="outline-3">
|
||||
<h3 id="orga685bcb"><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>
|
||||
@ -514,8 +514,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0fd87bd" class="outline-3">
|
||||
<h3 id="org0fd87bd"><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-orgc74fbde" class="outline-3">
|
||||
<h3 id="orgc74fbde"><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>();
|
||||
@ -534,8 +534,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org321a3ea" class="outline-2">
|
||||
<h2 id="org321a3ea"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org67b9345" class="outline-2">
|
||||
<h2 id="org67b9345"><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>(
|
||||
@ -659,7 +659,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 09:55</p>
|
||||
<p class="date">Created: 2022-10-13 Thu 12:15</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
Reference in New Issue
Block a user