mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-10-02 06:21:07 +02:00
Deploying to gh-pages from @ TREX-CoE/qmckl@58cd3f009d 🚀
This commit is contained in:
parent
0b168d5e7d
commit
93dbb8e69e
@ -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>
|
||||
<!-- 2021-06-02 Wed 23:52 -->
|
||||
<!-- 2021-06-03 Thu 16:27 -->
|
||||
<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>
|
||||
@ -352,7 +352,7 @@ and bug reports should be submitted at
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-06-02 Wed 23:52</p>
|
||||
<p class="date">Created: 2021-06-03 Thu 16:27</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
102
qmckl.html
102
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>
|
||||
<!-- 2021-06-02 Wed 23:52 -->
|
||||
<!-- 2021-06-03 Thu 16:27 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Introduction</title>
|
||||
@ -333,30 +333,30 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgb9affb1">1. Using QMCkl</a></li>
|
||||
<li><a href="#orgd2bc752">2. Developing in QMCkl</a>
|
||||
<li><a href="#org5fcc9a8">1. Using QMCkl</a></li>
|
||||
<li><a href="#orgbbeb27c">2. Developing in QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#orgb1b7ee8">2.1. Literate programming</a></li>
|
||||
<li><a href="#org098cb8e">2.2. Source code editing</a></li>
|
||||
<li><a href="#org71fbc31">2.3. Choice of the programming language</a></li>
|
||||
<li><a href="#orgc913c30">2.4. Coding rules</a></li>
|
||||
<li><a href="#org93515d7">2.5. Design of the library</a></li>
|
||||
<li><a href="#org0851c4a">2.6. Naming conventions</a></li>
|
||||
<li><a href="#org685b119">2.7. Application programming interface</a></li>
|
||||
<li><a href="#orgdfeaee2">2.8. Global state</a></li>
|
||||
<li><a href="#org6f2465e">2.9. Headers</a></li>
|
||||
<li><a href="#orgd933226">2.10. Low-level functions</a></li>
|
||||
<li><a href="#orgf2297fd">2.11. High-level functions</a></li>
|
||||
<li><a href="#org9022519">2.12. Numerical precision</a></li>
|
||||
<li><a href="#org73f2b73">2.13. Algorithms</a></li>
|
||||
<li><a href="#org953cfd1">2.1. Literate programming</a></li>
|
||||
<li><a href="#org656c5df">2.2. Source code editing</a></li>
|
||||
<li><a href="#org4d18858">2.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org5662777">2.4. Coding rules</a></li>
|
||||
<li><a href="#org1edd889">2.5. Design of the library</a></li>
|
||||
<li><a href="#org5420ed1">2.6. Naming conventions</a></li>
|
||||
<li><a href="#org6426d29">2.7. Application programming interface</a></li>
|
||||
<li><a href="#org30d456b">2.8. Global state</a></li>
|
||||
<li><a href="#org123ab77">2.9. Headers</a></li>
|
||||
<li><a href="#org994ec80">2.10. Low-level functions</a></li>
|
||||
<li><a href="#org7fc365f">2.11. High-level functions</a></li>
|
||||
<li><a href="#org51d2d68">2.12. Numerical precision</a></li>
|
||||
<li><a href="#orgb6edc10">2.13. Algorithms</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb9affb1" class="outline-2">
|
||||
<h2 id="orgb9affb1"><span class="section-number-2">1</span> Using QMCkl</h2>
|
||||
<div id="outline-container-org5fcc9a8" class="outline-2">
|
||||
<h2 id="org5fcc9a8"><span class="section-number-2">1</span> Using QMCkl</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The <code>qmckl.h</code> header file installed in the <code>${prefix}/include</code> directory
|
||||
@ -385,12 +385,12 @@ Both files are located in the <code>include/</code> directory.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd2bc752" class="outline-2">
|
||||
<h2 id="orgd2bc752"><span class="section-number-2">2</span> Developing in QMCkl</h2>
|
||||
<div id="outline-container-orgbbeb27c" class="outline-2">
|
||||
<h2 id="orgbbeb27c"><span class="section-number-2">2</span> Developing in QMCkl</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgb1b7ee8" class="outline-3">
|
||||
<h3 id="orgb1b7ee8"><span class="section-number-3">2.1</span> Literate programming</h3>
|
||||
<div id="outline-container-org953cfd1" class="outline-3">
|
||||
<h3 id="org953cfd1"><span class="section-number-3">2.1</span> Literate programming</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
In a traditional source code, most of the lines of source files of a program
|
||||
@ -435,8 +435,8 @@ interactively, in the same spirit as Jupyter notebooks.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org098cb8e" class="outline-3">
|
||||
<h3 id="org098cb8e"><span class="section-number-3">2.2</span> Source code editing</h3>
|
||||
<div id="outline-container-org656c5df" class="outline-3">
|
||||
<h3 id="org656c5df"><span class="section-number-3">2.2</span> Source code editing</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<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>.
|
||||
@ -467,8 +467,8 @@ org-mode.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org71fbc31" class="outline-3">
|
||||
<h3 id="org71fbc31"><span class="section-number-3">2.3</span> Choice of the programming language</h3>
|
||||
<div id="outline-container-org4d18858" class="outline-3">
|
||||
<h3 id="org4d18858"><span class="section-number-3">2.3</span> Choice of the programming language</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
Most of the codes of the <a href="https://trex-coe.eu">TREX CoE</a> are written in Fortran with some scripts in
|
||||
@ -516,8 +516,8 @@ For more guidelines on using Fortran to generate a C interface, see
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc913c30" class="outline-3">
|
||||
<h3 id="orgc913c30"><span class="section-number-3">2.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org5662777" class="outline-3">
|
||||
<h3 id="org5662777"><span class="section-number-3">2.4</span> Coding rules</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
The authors should follow the recommendations of the C99
|
||||
@ -535,8 +535,8 @@ Compliance can be checked with <code>cppcheck</code> as:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org93515d7" class="outline-3">
|
||||
<h3 id="org93515d7"><span class="section-number-3">2.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org1edd889" class="outline-3">
|
||||
<h3 id="org1edd889"><span class="section-number-3">2.5</span> Design of the library</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
|
||||
@ -547,8 +547,8 @@ functions (see below).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0851c4a" class="outline-3">
|
||||
<h3 id="org0851c4a"><span class="section-number-3">2.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org5420ed1" class="outline-3">
|
||||
<h3 id="org5420ed1"><span class="section-number-3">2.6</span> Naming conventions</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
|
||||
@ -573,8 +573,8 @@ form is allowed.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org685b119" class="outline-3">
|
||||
<h3 id="org685b119"><span class="section-number-3">2.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org6426d29" class="outline-3">
|
||||
<h3 id="org6426d29"><span class="section-number-3">2.7</span> Application programming interface</h3>
|
||||
<div class="outline-text-3" id="text-2-7">
|
||||
<p>
|
||||
In the C language, the number of bits used by the integer types can change
|
||||
@ -606,15 +606,15 @@ bindings in other languages in other repositories.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdfeaee2" class="outline-3">
|
||||
<h3 id="orgdfeaee2"><span class="section-number-3">2.8</span> Global state</h3>
|
||||
<div id="outline-container-org30d456b" class="outline-3">
|
||||
<h3 id="org30d456b"><span class="section-number-3">2.8</span> Global state</h3>
|
||||
<div class="outline-text-3" id="text-2-8">
|
||||
<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="org62dbc99">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org7d49195">=context=</a> contains the global
|
||||
state of the library, and is used as the first argument of many
|
||||
QMCkl functions.
|
||||
</p>
|
||||
@ -628,8 +628,8 @@ the state is done by setters and getters, prefixed by
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6f2465e" class="outline-3">
|
||||
<h3 id="org6f2465e"><span class="section-number-3">2.9</span> Headers</h3>
|
||||
<div id="outline-container-org123ab77" class="outline-3">
|
||||
<h3 id="org123ab77"><span class="section-number-3">2.9</span> Headers</h3>
|
||||
<div class="outline-text-3" id="text-2-9">
|
||||
<p>
|
||||
A single <code>qmckl.h</code> header to be distributed by the library
|
||||
@ -717,8 +717,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd933226" class="outline-3">
|
||||
<h3 id="orgd933226"><span class="section-number-3">2.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org994ec80" class="outline-3">
|
||||
<h3 id="org994ec80"><span class="section-number-3">2.10</span> Low-level functions</h3>
|
||||
<div class="outline-text-3" id="text-2-10">
|
||||
<p>
|
||||
Low-level functions are very simple functions which are leaves of
|
||||
@ -727,14 +727,14 @@ 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="#org62dbc99"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org7d49195"><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-orgf2297fd" class="outline-3">
|
||||
<h3 id="orgf2297fd"><span class="section-number-3">2.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org7fc365f" class="outline-3">
|
||||
<h3 id="org7fc365f"><span class="section-number-3">2.11</span> High-level functions</h3>
|
||||
<div class="outline-text-3" id="text-2-11">
|
||||
<p>
|
||||
High-level functions are at the top of the function call tree.
|
||||
@ -747,27 +747,27 @@ temporary storage, to simplify the use of accelerators.
|
||||
<p>
|
||||
The high-level functions should be pure, unless the introduction
|
||||
of non-purity is justified. All the side effects should be made in
|
||||
the <a href="#org62dbc99"><code>context</code></a> variable.
|
||||
the <a href="#org7d49195"><code>context</code></a> variable.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9022519" class="outline-3">
|
||||
<h3 id="org9022519"><span class="section-number-3">2.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org51d2d68" class="outline-3">
|
||||
<h3 id="org51d2d68"><span class="section-number-3">2.12</span> Numerical precision</h3>
|
||||
<div class="outline-text-3" id="text-2-12">
|
||||
<p>
|
||||
The number of bits of precision required for a function 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="#org62dbc99"><code>context</code></a>
|
||||
functions will use the precision specified in the <a href="#org7d49195"><code>context</code></a>
|
||||
variable.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org73f2b73" class="outline-3">
|
||||
<h3 id="org73f2b73"><span class="section-number-3">2.13</span> Algorithms</h3>
|
||||
<div id="outline-container-orgb6edc10" class="outline-3">
|
||||
<h3 id="orgb6edc10"><span class="section-number-3">2.13</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-2-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -783,7 +783,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-06-02 Wed 23:52</p>
|
||||
<p class="date">Created: 2021-06-03 Thu 16:27</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
181
qmckl_ao.html
181
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>
|
||||
<!-- 2021-06-02 Wed 23:52 -->
|
||||
<!-- 2021-06-03 Thu 16:27 -->
|
||||
<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>
|
||||
@ -333,52 +333,52 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org2ff485c">1. Context</a>
|
||||
<li><a href="#org0de0bbf">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orge14b4c2">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd061811">1.2. Access functions</a></li>
|
||||
<li><a href="#org664c558">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org6f2799b">1.4. <span class="todo TODO">TODO</span> Fortran interfaces</a></li>
|
||||
<li><a href="#org0cbf85b">1.1. Data structure</a></li>
|
||||
<li><a href="#org69e883e">1.2. Access functions</a></li>
|
||||
<li><a href="#org7606d19">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orga790c41">1.4. <span class="todo TODO">TODO</span> Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org711f1ca">2. Polynomial part</a>
|
||||
<li><a href="#org6e97874">2. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org560b2fd">2.1. Powers of \(x-X_i\)</a>
|
||||
<li><a href="#orge644170">2.1. Powers of \(x-X_i\)</a>
|
||||
<ul>
|
||||
<li><a href="#org94d9404">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org129d63b">2.1.2. C Header</a></li>
|
||||
<li><a href="#orgea1b8be">2.1.3. Source</a></li>
|
||||
<li><a href="#org401a17f">2.1.4. C interface</a></li>
|
||||
<li><a href="#orgd2d51fb">2.1.5. Fortran interface</a></li>
|
||||
<li><a href="#org608cc50">2.1.6. Test</a></li>
|
||||
<li><a href="#org210f0bd">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org96ca344">2.1.2. C Header</a></li>
|
||||
<li><a href="#org2bf0c60">2.1.3. Source</a></li>
|
||||
<li><a href="#orgf438709">2.1.4. C interface</a></li>
|
||||
<li><a href="#org52febb0">2.1.5. Fortran interface</a></li>
|
||||
<li><a href="#org2cfa3a4">2.1.6. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf84400a">2.2. Value, Gradient and Laplacian of a polynomial</a>
|
||||
<li><a href="#orgb70f421">2.2. Value, Gradient and Laplacian of a polynomial</a>
|
||||
<ul>
|
||||
<li><a href="#orgfafa647">2.2.1. Requirements</a></li>
|
||||
<li><a href="#orgdaf5f59">2.2.2. C Header</a></li>
|
||||
<li><a href="#orgd5b7369">2.2.3. Source</a></li>
|
||||
<li><a href="#orgbdfd2ee">2.2.4. C interface</a></li>
|
||||
<li><a href="#orgf6d1e15">2.2.5. Fortran interface</a></li>
|
||||
<li><a href="#org831ee9f">2.2.6. Test</a></li>
|
||||
<li><a href="#orgddbcc6b">2.2.1. Requirements</a></li>
|
||||
<li><a href="#org2e0e3a6">2.2.2. C Header</a></li>
|
||||
<li><a href="#orgaac9583">2.2.3. Source</a></li>
|
||||
<li><a href="#org4d148d7">2.2.4. C interface</a></li>
|
||||
<li><a href="#orgbc989f6">2.2.5. Fortran interface</a></li>
|
||||
<li><a href="#orgbb53557">2.2.6. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org92aa4a0">3. Radial part</a>
|
||||
<li><a href="#orgab28911">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org81b9b3e">3.1. Gaussian basis functions</a></li>
|
||||
<li><a href="#org8945866">3.2. <span class="todo TODO">TODO</span> Slater basis functions</a></li>
|
||||
<li><a href="#org81f9535">3.3. <span class="todo TODO">TODO</span> Radial functions on a grid</a></li>
|
||||
<li><a href="#org5ae1d13">3.1. Gaussian basis functions</a></li>
|
||||
<li><a href="#orga9c6cb4">3.2. <span class="todo TODO">TODO</span> Slater basis functions</a></li>
|
||||
<li><a href="#org14e1a77">3.3. <span class="todo TODO">TODO</span> Radial functions on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge6aa4b1">4. Combining radial and polynomial parts</a></li>
|
||||
<li><a href="#org16e8d94">4. Combining radial and polynomial parts</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2ff485c" class="outline-2">
|
||||
<h2 id="org2ff485c"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org0de0bbf" class="outline-2">
|
||||
<h2 id="org0de0bbf"><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:
|
||||
@ -496,21 +496,28 @@ type = 'G'
|
||||
shell_num = 12
|
||||
prim_num = 20
|
||||
shell_center = [1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2]
|
||||
shell_ang_mom = ['S', 'S', 'S', 'P', 'P', 'D', 'S', 'S', 'S', 'P', 'P', 'D']
|
||||
shell_ang_mom = [0, 0, 0, 1, 1, 2, 0, 0, 0, 1, 1, 2]
|
||||
shell_factor = [ 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.]
|
||||
shell_prim_num = [5, 1, 1, 1, 1, 1, 5, 1, 1, 1, 1, 1]
|
||||
shell_prim_index = [1, 6, 7, 8, 9, 10, 11, 16, 17, 18, 19, 20]
|
||||
exponent = [ 33.87, 5.095, 1.159, 0.3258, 0.1027, 0.3258, 0.1027,
|
||||
1.407, 0.388, 1.057, 33.87, 5.095, 1.159, 0.3258, 0.1027,
|
||||
0.3258, 0.1027, 1.407, 0.388, 1.057]
|
||||
coefficient = [ 0.006068, 0.045308, 0.202822, 0.503903, 0.383421,
|
||||
1.0, 1.0, 1.0, 1.0, 1.0, 0.006068, 0.045308, 0.202822,
|
||||
0.503903, 0.383421, 1.0, 1.0, 1.0, 1.0, 1.0]
|
||||
exponent = [ 33.87, 5.095, 1.159, 0.3258, 0.1027, 0.3258, 0.1027, 1.407,
|
||||
0.388, 1.057, 33.87, 5.095, 1.159, 0.3258, 0.1027, 0.3258, 0.1027, 1.407,
|
||||
0.388, 1.057]
|
||||
coefficient = [ 0.006068, 0.045308, 0.202822, 0.503903, 0.383421, 1.0, 1.0,
|
||||
1.0, 1.0, 1.0, 0.006068, 0.045308, 0.202822, 0.503903, 0.383421, 1.0, 1.0,
|
||||
1.0, 1.0, 1.0]
|
||||
prim_factor = [ 1.0006253235944540e+01, 2.4169531573445120e+00, 7.9610924849766440e-01
|
||||
3.0734305383061117e-01, 1.2929684417481876e-01, 3.0734305383061117e-01,
|
||||
1.2929684417481876e-01, 2.1842769845268308e+00, 4.3649547399719840e-01,
|
||||
1.8135965626177861e+00, 1.0006253235944540e+01, 2.4169531573445120e+00,
|
||||
7.9610924849766440e-01, 3.0734305383061117e-01, 1.2929684417481876e-01,
|
||||
3.0734305383061117e-01, 1.2929684417481876e-01, 2.1842769845268308e+00,
|
||||
4.3649547399719840e-01, 1.8135965626177861e+00 ]
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge14b4c2" class="outline-3">
|
||||
<h3 id="orge14b4c2"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org0cbf85b" class="outline-3">
|
||||
<h3 id="org0cbf85b"><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_ao_basis_struct</span> {
|
||||
@ -524,6 +531,7 @@ coefficient = [ 0.006068, 0.045308, 0.202822, 0.503903, 0.383421,
|
||||
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">shell_factor</span>;
|
||||
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">exponent</span> ;
|
||||
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">coefficient</span> ;
|
||||
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">prim_factor</span> ;
|
||||
<span style="color: #228b22;">bool</span> <span style="color: #a0522d;">provided</span>;
|
||||
<span style="color: #228b22;">char</span> <span style="color: #a0522d;">type</span>;
|
||||
} <span style="color: #228b22;">qmckl_ao_basis_struct</span>;
|
||||
@ -539,8 +547,8 @@ struct is then initialized and <code>provided == true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd061811" class="outline-3">
|
||||
<h3 id="orgd061811"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org69e883e" class="outline-3">
|
||||
<h3 id="org69e883e"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data for the AOs have been provided, the following
|
||||
@ -554,8 +562,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org664c558" class="outline-3">
|
||||
<h3 id="org664c558"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org7606d19" class="outline-3">
|
||||
<h3 id="org7606d19"><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
|
||||
@ -573,22 +581,23 @@ called. When
|
||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_shell_factor</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> * <span style="color: #a0522d;">shell_factor</span>);
|
||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_exponent</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> * <span style="color: #a0522d;">exponent</span>);
|
||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_coefficient</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> * <span style="color: #a0522d;">coefficient</span>);
|
||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_prim_factor</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> * <span style="color: #a0522d;">prim_factor</span>);
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6f2799b" class="outline-3">
|
||||
<h3 id="org6f2799b"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Fortran interfaces</h3>
|
||||
<div id="outline-container-orga790c41" class="outline-3">
|
||||
<h3 id="orga790c41"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Fortran interfaces</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org711f1ca" class="outline-2">
|
||||
<h2 id="org711f1ca"><span class="section-number-2">2</span> Polynomial part</h2>
|
||||
<div id="outline-container-org6e97874" class="outline-2">
|
||||
<h2 id="org6e97874"><span class="section-number-2">2</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org560b2fd" class="outline-3">
|
||||
<h3 id="org560b2fd"><span class="section-number-3">2.1</span> Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-orge644170" class="outline-3">
|
||||
<h3 id="orge644170"><span class="section-number-3">2.1</span> Powers of \(x-X_i\)</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
||||
@ -600,7 +609,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="org93b325b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org600bed0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -658,8 +667,8 @@ the \(n\) points:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org94d9404" class="outline-4">
|
||||
<h4 id="org94d9404"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org210f0bd" class="outline-4">
|
||||
<h4 id="org210f0bd"><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>
|
||||
@ -672,8 +681,8 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org129d63b" class="outline-4">
|
||||
<h4 id="org129d63b"><span class="section-number-4">2.1.2</span> C Header</h4>
|
||||
<div id="outline-container-org96ca344" class="outline-4">
|
||||
<h4 id="org96ca344"><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_ao_power</span> (
|
||||
@ -688,8 +697,8 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgea1b8be" class="outline-4">
|
||||
<h4 id="orgea1b8be"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org2bf0c60" class="outline-4">
|
||||
<h4 id="org2bf0c60"><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: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_ao_power_f</span><span style="color: #000000; background-color: #ffffff;">(context, n, X, LMAX, P, ldp) result(info)</span>
|
||||
@ -740,15 +749,15 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org401a17f" class="outline-4">
|
||||
<h4 id="org401a17f"><span class="section-number-4">2.1.4</span> C interface</h4>
|
||||
<div id="outline-container-orgf438709" class="outline-4">
|
||||
<h4 id="orgf438709"><span class="section-number-4">2.1.4</span> C interface</h4>
|
||||
</div>
|
||||
<div id="outline-container-orgd2d51fb" class="outline-4">
|
||||
<h4 id="orgd2d51fb"><span class="section-number-4">2.1.5</span> Fortran interface</h4>
|
||||
<div id="outline-container-org52febb0" class="outline-4">
|
||||
<h4 id="org52febb0"><span class="section-number-4">2.1.5</span> Fortran interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org608cc50" class="outline-4">
|
||||
<h4 id="org608cc50"><span class="section-number-4">2.1.6</span> Test</h4>
|
||||
<div id="outline-container-org2cfa3a4" class="outline-4">
|
||||
<h4 id="org2cfa3a4"><span class="section-number-4">2.1.6</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">test_qmckl_ao_power</span>(context) <span style="color: #a020f0;">bind</span>(C)
|
||||
@ -799,8 +808,8 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf84400a" class="outline-3">
|
||||
<h3 id="orgf84400a"><span class="section-number-3">2.2</span> Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-orgb70f421" class="outline-3">
|
||||
<h3 id="orgb70f421"><span class="section-number-3">2.2</span> Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
||||
@ -845,7 +854,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org4d536e7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3da4664" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -924,8 +933,8 @@ angular momentum up to <code>lmax</code>.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfafa647" class="outline-4">
|
||||
<h4 id="orgfafa647"><span class="section-number-4">2.2.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgddbcc6b" class="outline-4">
|
||||
<h4 id="orgddbcc6b"><span class="section-number-4">2.2.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -950,8 +959,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdaf5f59" class="outline-4">
|
||||
<h4 id="orgdaf5f59"><span class="section-number-4">2.2.2</span> C Header</h4>
|
||||
<div id="outline-container-org2e0e3a6" class="outline-4">
|
||||
<h4 id="org2e0e3a6"><span class="section-number-4">2.2.2</span> C Header</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_ao_polynomial_vgl</span> (
|
||||
@ -969,8 +978,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd5b7369" class="outline-4">
|
||||
<h4 id="orgd5b7369"><span class="section-number-4">2.2.3</span> Source</h4>
|
||||
<div id="outline-container-orgaac9583" class="outline-4">
|
||||
<h4 id="orgaac9583"><span class="section-number-4">2.2.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_ao_polynomial_vgl_f</span><span style="color: #000000; background-color: #ffffff;">(context, X, R, lmax, n, L, ldl, VGL, ldv) result(info)</span>
|
||||
@ -1105,16 +1114,16 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbdfd2ee" class="outline-4">
|
||||
<h4 id="orgbdfd2ee"><span class="section-number-4">2.2.4</span> C interface</h4>
|
||||
<div id="outline-container-org4d148d7" class="outline-4">
|
||||
<h4 id="org4d148d7"><span class="section-number-4">2.2.4</span> C interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf6d1e15" class="outline-4">
|
||||
<h4 id="orgf6d1e15"><span class="section-number-4">2.2.5</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgbc989f6" class="outline-4">
|
||||
<h4 id="orgbc989f6"><span class="section-number-4">2.2.5</span> Fortran interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org831ee9f" class="outline-4">
|
||||
<h4 id="org831ee9f"><span class="section-number-4">2.2.6</span> Test</h4>
|
||||
<div id="outline-container-orgbb53557" class="outline-4">
|
||||
<h4 id="orgbb53557"><span class="section-number-4">2.2.6</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">test_qmckl_ao_polynomial_vgl</span>(context) <span style="color: #a020f0;">bind</span>(C)
|
||||
@ -1219,12 +1228,12 @@ assert(0 == test_qmckl_ao_polynomial_vgl(context));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org92aa4a0" class="outline-2">
|
||||
<h2 id="org92aa4a0"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-orgab28911" class="outline-2">
|
||||
<h2 id="orgab28911"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org81b9b3e" class="outline-3">
|
||||
<h3 id="org81b9b3e"><span class="section-number-3">3.1</span> Gaussian basis functions</h3>
|
||||
<div id="outline-container-org5ae1d13" class="outline-3">
|
||||
<h3 id="org5ae1d13"><span class="section-number-3">3.1</span> 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
|
||||
@ -1456,20 +1465,20 @@ Requirements
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8945866" class="outline-3">
|
||||
<h3 id="org8945866"><span class="section-number-3">3.2</span> <span class="todo TODO">TODO</span> Slater basis functions</h3>
|
||||
<div id="outline-container-orga9c6cb4" class="outline-3">
|
||||
<h3 id="orga9c6cb4"><span class="section-number-3">3.2</span> <span class="todo TODO">TODO</span> Slater basis functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-org81f9535" class="outline-3">
|
||||
<h3 id="org81f9535"><span class="section-number-3">3.3</span> <span class="todo TODO">TODO</span> Radial functions on a grid</h3>
|
||||
<div id="outline-container-org14e1a77" class="outline-3">
|
||||
<h3 id="org14e1a77"><span class="section-number-3">3.3</span> <span class="todo TODO">TODO</span> Radial functions on a grid</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge6aa4b1" class="outline-2">
|
||||
<h2 id="orge6aa4b1"><span class="section-number-2">4</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org16e8d94" class="outline-2">
|
||||
<h2 id="org16e8d94"><span class="section-number-2">4</span> Combining radial and polynomial parts</h2>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-06-02 Wed 23:52</p>
|
||||
<p class="date">Created: 2021-06-03 Thu 16:27</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>
|
||||
<!-- 2021-06-02 Wed 23:52 -->
|
||||
<!-- 2021-06-03 Thu 16:27 -->
|
||||
<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="#org9332f33">1. Context handling</a>
|
||||
<li><a href="#org94e0214">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orgcd77064">1.1. Data structure</a></li>
|
||||
<li><a href="#org2c09d2b">1.2. Creation</a></li>
|
||||
<li><a href="#orgf2a8cc0">1.3. Locking</a></li>
|
||||
<li><a href="#org951b54f">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgf33d4f4">1.5. Destroy</a></li>
|
||||
<li><a href="#org3d169b7">1.1. Data structure</a></li>
|
||||
<li><a href="#org11e91f9">1.2. Creation</a></li>
|
||||
<li><a href="#orge904b8c">1.3. Locking</a></li>
|
||||
<li><a href="#org80abe6d">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orge0d2c4e">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9332f33" class="outline-2">
|
||||
<h2 id="org9332f33"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org94e0214" class="outline-2">
|
||||
<h2 id="org94e0214"><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="org0ffb70f"><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="orgd929fba"><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-orgcd77064" class="outline-3">
|
||||
<h3 id="orgcd77064"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org3d169b7" class="outline-3">
|
||||
<h3 id="org3d169b7"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
The context keeps a ``date'' that allows to check which data needs
|
||||
@ -367,7 +367,7 @@ coordinates are updated.
|
||||
|
||||
<p>
|
||||
When a new element is added to the context, the functions
|
||||
<a href="#org2c09d2b">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#orgf33d4f4">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org951b54f">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
<a href="#org11e91f9">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#orge0d2c4e">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org80abe6d">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
should be updated inorder to make deep copies.
|
||||
</p>
|
||||
|
||||
@ -416,8 +416,8 @@ if the context is valid, <code>QMCKL_NULL_CONTEXT</code> otherwise.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c09d2b" class="outline-3">
|
||||
<h3 id="org2c09d2b"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org11e91f9" class="outline-3">
|
||||
<h3 id="org11e91f9"><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.
|
||||
@ -493,8 +493,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf2a8cc0" class="outline-3">
|
||||
<h3 id="orgf2a8cc0"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orge904b8c" class="outline-3">
|
||||
<h3 id="orge904b8c"><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
|
||||
@ -539,8 +539,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org951b54f" class="outline-3">
|
||||
<h3 id="org951b54f"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org80abe6d" class="outline-3">
|
||||
<h3 id="org80abe6d"><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
|
||||
@ -588,8 +588,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf33d4f4" class="outline-3">
|
||||
<h3 id="orgf33d4f4"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-orge0d2c4e" class="outline-3">
|
||||
<h3 id="orge0d2c4e"><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.
|
||||
@ -643,7 +643,7 @@ 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: 2021-06-02 Wed 23:52</p>
|
||||
<p class="date">Created: 2021-06-03 Thu 16:27</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>
|
||||
<!-- 2021-06-02 Wed 23:52 -->
|
||||
<!-- 2021-06-03 Thu 16:27 -->
|
||||
<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>
|
||||
@ -333,38 +333,38 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org1e10dd1">1. Squared distance</a>
|
||||
<li><a href="#orgb3c3627">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgb55fbcb">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org2d81285">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org8bc6969">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org497b2c3">1.1.2. C header</a></li>
|
||||
<li><a href="#orgc74fc8e">1.1.3. Source</a></li>
|
||||
<li><a href="#orgd57836f">1.1.4. Performance</a></li>
|
||||
<li><a href="#org5e388d9">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org680d988">1.1.2. C header</a></li>
|
||||
<li><a href="#org715f9e6">1.1.3. Source</a></li>
|
||||
<li><a href="#org34d6f28">1.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdd11c2a">2. Distance</a>
|
||||
<li><a href="#orgf360a16">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org53d6e1c">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orgd36b2ad">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org4c6a1d9">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orga0d2d24">2.1.2. C header</a></li>
|
||||
<li><a href="#org0e7f107">2.1.3. Source</a></li>
|
||||
<li><a href="#orgad6b86b">2.1.4. Performance</a></li>
|
||||
<li><a href="#org8a4e2cc">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org04e7b82">2.1.2. C header</a></li>
|
||||
<li><a href="#org816bec3">2.1.3. Source</a></li>
|
||||
<li><a href="#org56d286c">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org787f1d1">3. Rescaled Distance</a>
|
||||
<li><a href="#org7422f42">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgfd2e61e">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org4b7dcf4">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#orga54c9b3">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc497741">3.1.2. C header</a></li>
|
||||
<li><a href="#org2fb92ee">3.1.3. Source</a></li>
|
||||
<li><a href="#org77762ae">3.1.4. Performance</a></li>
|
||||
<li><a href="#org62b8f78">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org036c56e">3.1.2. C header</a></li>
|
||||
<li><a href="#orga050046">3.1.3. Source</a></li>
|
||||
<li><a href="#orgac7f9c0">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -373,12 +373,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e10dd1" class="outline-2">
|
||||
<h2 id="org1e10dd1"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-orgb3c3627" class="outline-2">
|
||||
<h2 id="orgb3c3627"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgb55fbcb" class="outline-3">
|
||||
<h3 id="orgb55fbcb"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org2d81285" class="outline-3">
|
||||
<h3 id="org2d81285"><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
|
||||
@ -391,7 +391,7 @@ between all pairs of points in two sets, one point within each set:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org2d70690" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge53323f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -484,8 +484,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8bc6969" class="outline-4">
|
||||
<h4 id="org8bc6969"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org5e388d9" class="outline-4">
|
||||
<h4 id="org5e388d9"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-1-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -503,8 +503,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org497b2c3" class="outline-4">
|
||||
<h4 id="org497b2c3"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-org680d988" class="outline-4">
|
||||
<h4 id="org680d988"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-1-1-2">
|
||||
<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> (
|
||||
@ -524,8 +524,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc74fc8e" class="outline-4">
|
||||
<h4 id="orgc74fc8e"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-org715f9e6" class="outline-4">
|
||||
<h4 id="org715f9e6"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-1-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_sq_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -660,8 +660,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd57836f" class="outline-4">
|
||||
<h4 id="orgd57836f"><span class="section-number-4">1.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org34d6f28" class="outline-4">
|
||||
<h4 id="org34d6f28"><span class="section-number-4">1.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-1-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are
|
||||
@ -671,12 +671,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgdd11c2a" class="outline-2">
|
||||
<h2 id="orgdd11c2a"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-orgf360a16" class="outline-2">
|
||||
<h2 id="orgf360a16"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org53d6e1c" class="outline-3">
|
||||
<h3 id="org53d6e1c"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-orgd36b2ad" class="outline-3">
|
||||
<h3 id="orgd36b2ad"><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
|
||||
@ -694,7 +694,7 @@ 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="org62f276d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb27580e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -787,8 +787,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c6a1d9" class="outline-4">
|
||||
<h4 id="org4c6a1d9"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org8a4e2cc" class="outline-4">
|
||||
<h4 id="org8a4e2cc"><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>
|
||||
@ -806,8 +806,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga0d2d24" class="outline-4">
|
||||
<h4 id="orga0d2d24"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org04e7b82" class="outline-4">
|
||||
<h4 id="org04e7b82"><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_rescaled</span> (
|
||||
@ -827,8 +827,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e7f107" class="outline-4">
|
||||
<h4 id="org0e7f107"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org816bec3" class="outline-4">
|
||||
<h4 id="org816bec3"><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>
|
||||
@ -995,8 +995,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad6b86b" class="outline-4">
|
||||
<h4 id="orgad6b86b"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org56d286c" class="outline-4">
|
||||
<h4 id="org56d286c"><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.
|
||||
@ -1006,12 +1006,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org787f1d1" class="outline-2">
|
||||
<h2 id="org787f1d1"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org7422f42" class="outline-2">
|
||||
<h2 id="org7422f42"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgfd2e61e" class="outline-3">
|
||||
<h3 id="orgfd2e61e"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org4b7dcf4" class="outline-3">
|
||||
<h3 id="org4b7dcf4"><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
|
||||
@ -1029,7 +1029,7 @@ 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="org83ae7e8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd217cc5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1129,8 +1129,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga54c9b3" class="outline-4">
|
||||
<h4 id="orga54c9b3"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org62b8f78" class="outline-4">
|
||||
<h4 id="org62b8f78"><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>
|
||||
@ -1148,8 +1148,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc497741" class="outline-4">
|
||||
<h4 id="orgc497741"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org036c56e" class="outline-4">
|
||||
<h4 id="org036c56e"><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> (
|
||||
@ -1170,8 +1170,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2fb92ee" class="outline-4">
|
||||
<h4 id="org2fb92ee"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orga050046" class="outline-4">
|
||||
<h4 id="orga050046"><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>
|
||||
@ -1341,8 +1341,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org77762ae" class="outline-4">
|
||||
<h4 id="org77762ae"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgac7f9c0" class="outline-4">
|
||||
<h4 id="orgac7f9c0"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1354,7 +1354,7 @@ 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: 2021-06-02 Wed 23:52</p>
|
||||
<p class="date">Created: 2021-06-03 Thu 16:27</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>
|
||||
<!-- 2021-06-02 Wed 23:52 -->
|
||||
<!-- 2021-06-03 Thu 16:27 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</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="#org4221569">1. Context</a>
|
||||
<li><a href="#org507f165">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgac119fd">1.1. Data structure</a></li>
|
||||
<li><a href="#orge55bf12">1.2. Access functions</a>
|
||||
<li><a href="#org8613245">1.1. Data structure</a></li>
|
||||
<li><a href="#org5f14fa7">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org6796aa6">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org1e3b0ce">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#orga088904">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org9e5b169">1.2.4. Electron coordinates</a></li>
|
||||
<li><a href="#org9e9bba1">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org99e870a">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org6f3c259">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#orgb43488b">1.2.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgebf387a">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org2467cb6">1.4. Test</a></li>
|
||||
<li><a href="#orgfd47c3d">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org6bc76c3">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org288a3b9">2. Computation</a>
|
||||
<li><a href="#org65b4537">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org35e24d1">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org85d0ff6">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org094d8e4">2.1.1. Get</a></li>
|
||||
<li><a href="#orgc42fccf">2.1.2. Compute</a></li>
|
||||
<li><a href="#org0e76dea">2.1.3. Test</a></li>
|
||||
<li><a href="#org8d34f95">2.1.1. Get</a></li>
|
||||
<li><a href="#orgaf2b1ed">2.1.2. Compute</a></li>
|
||||
<li><a href="#org485b42f">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org91bc43e">2.2. Electron-electron rescaled distances</a>
|
||||
<li><a href="#org0a46c31">2.2. Electron-electron rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgcb7a8c8">2.2.1. Get</a></li>
|
||||
<li><a href="#org6971c20">2.2.2. Compute</a></li>
|
||||
<li><a href="#orged552fe">2.2.3. Test</a></li>
|
||||
<li><a href="#org6392c7e">2.2.1. Get</a></li>
|
||||
<li><a href="#orgb3f4d07">2.2.2. Compute</a></li>
|
||||
<li><a href="#org31bb5d6">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3451c48">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#orgf8aeefa">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgfd0a20c">2.3.1. Get</a></li>
|
||||
<li><a href="#org0ccae3b">2.3.2. Compute</a></li>
|
||||
<li><a href="#org25608c7">2.3.3. Test</a></li>
|
||||
<li><a href="#org468bbcb">2.3.1. Get</a></li>
|
||||
<li><a href="#orgd7cb266">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgcf05e07">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org12bef7a">2.4. Electron-nucleus rescaled distances</a>
|
||||
<li><a href="#org9524f75">2.4. Electron-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org3d0d964">2.4.1. Get</a></li>
|
||||
<li><a href="#org0a0aa81">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgd149a44">2.4.3. Test</a></li>
|
||||
<li><a href="#org2683d61">2.4.1. Get</a></li>
|
||||
<li><a href="#orgb03a645">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgbb2a2b8">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -362,8 +362,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4221569" class="outline-2">
|
||||
<h2 id="org4221569"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org507f165" class="outline-2">
|
||||
<h2 id="org507f165"><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:
|
||||
@ -497,8 +497,8 @@ The following data stored in the context:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgac119fd" class="outline-3">
|
||||
<h3 id="orgac119fd"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org8613245" class="outline-3">
|
||||
<h3 id="org8613245"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_electron_struct</span> {
|
||||
@ -544,8 +544,8 @@ following function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge55bf12" class="outline-3">
|
||||
<h3 id="orge55bf12"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org5f14fa7" class="outline-3">
|
||||
<h3 id="org5f14fa7"><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
|
||||
@ -557,12 +557,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6796aa6" class="outline-4">
|
||||
<h4 id="org6796aa6"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org9e9bba1" class="outline-4">
|
||||
<h4 id="org9e9bba1"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e3b0ce" class="outline-4">
|
||||
<h4 id="org1e3b0ce"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org99e870a" class="outline-4">
|
||||
<h4 id="org99e870a"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div class="outline-text-4" id="text-1-2-2">
|
||||
<p>
|
||||
A walker is a set of electron coordinates that are arguments of
|
||||
@ -571,12 +571,12 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga088904" class="outline-4">
|
||||
<h4 id="orga088904"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
<div id="outline-container-org6f3c259" class="outline-4">
|
||||
<h4 id="org6f3c259"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9e5b169" class="outline-4">
|
||||
<h4 id="org9e5b169"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div id="outline-container-orgb43488b" class="outline-4">
|
||||
<h4 id="orgb43488b"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-2-4">
|
||||
<p>
|
||||
Returns the current electron coordinates. The pointer is assumed
|
||||
@ -620,8 +620,8 @@ The order of the indices is:
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgebf387a" class="outline-3">
|
||||
<h3 id="orgebf387a"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgfd47c3d" class="outline-3">
|
||||
<h3 id="orgfd47c3d"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the data relative to the electrons in the context, the
|
||||
@ -666,8 +666,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2467cb6" class="outline-3">
|
||||
<h3 id="org2467cb6"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org6bc76c3" class="outline-3">
|
||||
<h3 id="org6bc76c3"><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>*/
|
||||
@ -769,8 +769,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org288a3b9" class="outline-2">
|
||||
<h2 id="org288a3b9"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org65b4537" class="outline-2">
|
||||
<h2 id="org65b4537"><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
|
||||
@ -783,12 +783,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org35e24d1" class="outline-3">
|
||||
<h3 id="org35e24d1"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org85d0ff6" class="outline-3">
|
||||
<h3 id="org85d0ff6"><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-org094d8e4" class="outline-4">
|
||||
<h4 id="org094d8e4"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org8d34f95" class="outline-4">
|
||||
<h4 id="org8d34f95"><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>);
|
||||
@ -797,10 +797,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc42fccf" class="outline-4">
|
||||
<h4 id="orgc42fccf"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgaf2b1ed" class="outline-4">
|
||||
<h4 id="orgaf2b1ed"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org1c157f7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org19d9659" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -896,8 +896,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e76dea" class="outline-4">
|
||||
<h4 id="org0e76dea"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org485b42f" class="outline-4">
|
||||
<h4 id="org485b42f"><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>));
|
||||
@ -931,12 +931,12 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org91bc43e" class="outline-3">
|
||||
<h3 id="org91bc43e"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div id="outline-container-org0a46c31" class="outline-3">
|
||||
<h3 id="org0a46c31"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-orgcb7a8c8" class="outline-4">
|
||||
<h4 id="orgcb7a8c8"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org6392c7e" class="outline-4">
|
||||
<h4 id="org6392c7e"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance_rescaled</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance_rescaled</span>);
|
||||
@ -945,10 +945,10 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6971c20" class="outline-4">
|
||||
<h4 id="org6971c20"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb3f4d07" class="outline-4">
|
||||
<h4 id="orgb3f4d07"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgb37e7a9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf7c258e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1053,8 +1053,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged552fe" class="outline-4">
|
||||
<h4 id="orged552fe"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org31bb5d6" class="outline-4">
|
||||
<h4 id="org31bb5d6"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1089,12 +1089,12 @@ rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3451c48" class="outline-3">
|
||||
<h3 id="org3451c48"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-orgf8aeefa" class="outline-3">
|
||||
<h3 id="orgf8aeefa"><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-orgfd0a20c" class="outline-4">
|
||||
<h4 id="orgfd0a20c"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org468bbcb" class="outline-4">
|
||||
<h4 id="org468bbcb"><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>);
|
||||
@ -1103,10 +1103,10 @@ rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0ccae3b" class="outline-4">
|
||||
<h4 id="org0ccae3b"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd7cb266" class="outline-4">
|
||||
<h4 id="orgd7cb266"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org638e497" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga0e9a01" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1223,8 +1223,8 @@ rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org25608c7" class="outline-4">
|
||||
<h4 id="org25608c7"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgcf05e07" class="outline-4">
|
||||
<h4 id="orgcf05e07"><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">
|
||||
@ -1275,12 +1275,12 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org12bef7a" class="outline-3">
|
||||
<h3 id="org12bef7a"><span class="section-number-3">2.4</span> Electron-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org9524f75" class="outline-3">
|
||||
<h3 id="org9524f75"><span class="section-number-3">2.4</span> Electron-nucleus rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
</div>
|
||||
<div id="outline-container-org3d0d964" class="outline-4">
|
||||
<h4 id="org3d0d964"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org2683d61" class="outline-4">
|
||||
<h4 id="org2683d61"><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_distance_rescaled</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance_rescaled</span>);
|
||||
@ -1289,10 +1289,10 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a0aa81" class="outline-4">
|
||||
<h4 id="org0a0aa81"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb03a645" class="outline-4">
|
||||
<h4 id="orgb03a645"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org9e71b44" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdb349f2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1424,8 +1424,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd149a44" class="outline-4">
|
||||
<h4 id="orgd149a44"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orgbb2a2b8" class="outline-4">
|
||||
<h4 id="orgbb2a2b8"><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">
|
||||
@ -1479,7 +1479,7 @@ rc = qmckl_get_electron_en_distance_rescaled(context, &(en_distance[0][0][0]
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-06-02 Wed 23:52</p>
|
||||
<p class="date">Created: 2021-06-03 Thu 16:27</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>
|
||||
<!-- 2021-06-02 Wed 23:52 -->
|
||||
<!-- 2021-06-03 Thu 16:27 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Error handling</title>
|
||||
@ -311,17 +311,17 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgecc4afc">1. Decoding errors</a></li>
|
||||
<li><a href="#org6c02f77">2. Data structure in context</a></li>
|
||||
<li><a href="#orga8fcb42">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org4681951">4. Get the error</a></li>
|
||||
<li><a href="#orgc3ea586">5. Failing</a></li>
|
||||
<li><a href="#org5a63eff">1. Decoding errors</a></li>
|
||||
<li><a href="#orgd82c5d9">2. Data structure in context</a></li>
|
||||
<li><a href="#org5fdea1c">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgeb41fbb">4. Get the error</a></li>
|
||||
<li><a href="#org643f711">5. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgecc4afc" class="outline-2">
|
||||
<h2 id="orgecc4afc"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org5a63eff" class="outline-2">
|
||||
<h2 id="org5a63eff"><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
|
||||
@ -448,8 +448,8 @@ The text strings are extracted from the previous table.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6c02f77" class="outline-2">
|
||||
<h2 id="org6c02f77"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orgd82c5d9" class="outline-2">
|
||||
<h2 id="orgd82c5d9"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The strings are declared with a maximum fixed size to avoid
|
||||
@ -472,8 +472,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga8fcb42" class="outline-2">
|
||||
<h2 id="orga8fcb42"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org5fdea1c" class="outline-2">
|
||||
<h2 id="org5fdea1c"><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>.
|
||||
@ -519,8 +519,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4681951" class="outline-2">
|
||||
<h2 id="org4681951"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-orgeb41fbb" class="outline-2">
|
||||
<h2 id="orgeb41fbb"><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
|
||||
@ -561,8 +561,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc3ea586" class="outline-2">
|
||||
<h2 id="orgc3ea586"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org643f711" class="outline-2">
|
||||
<h2 id="org643f711"><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
|
||||
@ -625,7 +625,7 @@ For example, this function can be used as
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-06-02 Wed 23:52</p>
|
||||
<p class="date">Created: 2021-06-03 Thu 16:27</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>
|
||||
<!-- 2021-06-02 Wed 23:52 -->
|
||||
<!-- 2021-06-03 Thu 16:27 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Memory management</title>
|
||||
@ -311,15 +311,15 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgde5280e">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org96df9fb">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org958c727">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orga529d0b">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org48e1884">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org97fa131">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgde5280e" class="outline-2">
|
||||
<h2 id="orgde5280e"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-orga529d0b" class="outline-2">
|
||||
<h2 id="orga529d0b"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Every time a new block of memory is allocated, the information
|
||||
@ -361,8 +361,8 @@ array, and the number of allocated blocks.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org96df9fb" class="outline-2">
|
||||
<h2 id="org96df9fb"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org48e1884" class="outline-2">
|
||||
<h2 id="org48e1884"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
Passing information to the allocation routine should be done by
|
||||
@ -371,8 +371,8 @@ passing an instance of a <code>qmckl_memory_info_struct</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org958c727" class="outline-2">
|
||||
<h2 id="org958c727"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org97fa131" class="outline-2">
|
||||
<h2 id="org97fa131"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Memory allocation inside the library should be done with
|
||||
@ -535,7 +535,7 @@ allocation and needs to be updated.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-06-02 Wed 23:52</p>
|
||||
<p class="date">Created: 2021-06-03 Thu 16:27</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>
|
||||
<!-- 2021-06-02 Wed 23:52 -->
|
||||
<!-- 2021-06-03 Thu 16:27 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Nucleus</title>
|
||||
@ -333,35 +333,35 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org4e81b4d">1. Context</a>
|
||||
<li><a href="#org47fbd00">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org4370001">1.1. Data structure</a></li>
|
||||
<li><a href="#org9c06d1a">1.2. Access functions</a></li>
|
||||
<li><a href="#orge6b695f">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org09da32f">1.4. Test</a></li>
|
||||
<li><a href="#orgd50cbba">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc4523d9">1.2. Access functions</a></li>
|
||||
<li><a href="#org2f82e3b">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org59bff71">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7bbd3ca">2. Computation</a>
|
||||
<li><a href="#orgeb56154">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org5d8bca2">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org6eeded3">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org098c4d0">2.1.1. Get</a></li>
|
||||
<li><a href="#orge66699c">2.1.2. Compute</a></li>
|
||||
<li><a href="#org4854def">2.1.3. Test</a></li>
|
||||
<li><a href="#org87aa76b">2.1.1. Get</a></li>
|
||||
<li><a href="#orgf86c1d8">2.1.2. Compute</a></li>
|
||||
<li><a href="#org01b1906">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8817454">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<li><a href="#org26eea9b">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org9d907c4">2.2.1. Get</a></li>
|
||||
<li><a href="#org9916508">2.2.2. Compute</a></li>
|
||||
<li><a href="#org0cf7839">2.2.3. Test</a></li>
|
||||
<li><a href="#orgdc9623c">2.2.1. Get</a></li>
|
||||
<li><a href="#orgb4325a5">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgdf25d93">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org34ac5a2">2.3. Nuclear repulsion energy</a>
|
||||
<li><a href="#orgfda15a8">2.3. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgda434ab">2.3.1. Get</a></li>
|
||||
<li><a href="#org78954fb">2.3.2. Compute</a></li>
|
||||
<li><a href="#org858ec7d">2.3.3. Test</a></li>
|
||||
<li><a href="#orgb16f51b">2.3.1. Get</a></li>
|
||||
<li><a href="#org411b62a">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgb036673">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -370,8 +370,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4e81b4d" class="outline-2">
|
||||
<h2 id="org4e81b4d"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org47fbd00" class="outline-2">
|
||||
<h2 id="org47fbd00"><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:
|
||||
@ -463,8 +463,8 @@ The following data stored in the context:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4370001" class="outline-3">
|
||||
<h3 id="org4370001"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgd50cbba" class="outline-3">
|
||||
<h3 id="orgd50cbba"><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> {
|
||||
@ -493,8 +493,8 @@ struct is then initialized and <code>provided == true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c06d1a" class="outline-3">
|
||||
<h3 id="org9c06d1a"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgc4523d9" class="outline-3">
|
||||
<h3 id="orgc4523d9"><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
|
||||
@ -508,8 +508,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge6b695f" class="outline-3">
|
||||
<h3 id="orge6b695f"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org2f82e3b" class="outline-3">
|
||||
<h3 id="org2f82e3b"><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
|
||||
@ -543,8 +543,8 @@ atoms. The coordinates should be given in atomic units.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org09da32f" class="outline-3">
|
||||
<h3 id="org09da32f"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org59bff71" class="outline-3">
|
||||
<h3 id="org59bff71"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucl_num</span> = chbrclf_nucl_num;
|
||||
@ -628,8 +628,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7bbd3ca" class="outline-2">
|
||||
<h2 id="org7bbd3ca"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgeb56154" class="outline-2">
|
||||
<h2 id="orgeb56154"><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
|
||||
@ -642,12 +642,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5d8bca2" class="outline-3">
|
||||
<h3 id="org5d8bca2"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org6eeded3" class="outline-3">
|
||||
<h3 id="org6eeded3"><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-org098c4d0" class="outline-4">
|
||||
<h4 id="org098c4d0"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org87aa76b" class="outline-4">
|
||||
<h4 id="org87aa76b"><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_nucleus_nn_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>);
|
||||
@ -656,10 +656,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge66699c" class="outline-4">
|
||||
<h4 id="orge66699c"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf86c1d8" class="outline-4">
|
||||
<h4 id="orgf86c1d8"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org37b30f2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgde11233" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -737,8 +737,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4854def" class="outline-4">
|
||||
<h4 id="org4854def"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org01b1906" class="outline-4">
|
||||
<h4 id="org01b1906"><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>*/
|
||||
@ -758,12 +758,12 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org8817454" class="outline-3">
|
||||
<h3 id="org8817454"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org26eea9b" class="outline-3">
|
||||
<h3 id="org26eea9b"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-org9d907c4" class="outline-4">
|
||||
<h4 id="org9d907c4"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgdc9623c" class="outline-4">
|
||||
<h4 id="orgdc9623c"><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_nn_distance_rescaled</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance_rescaled</span>);
|
||||
@ -772,10 +772,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9916508" class="outline-4">
|
||||
<h4 id="org9916508"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb4325a5" class="outline-4">
|
||||
<h4 id="orgb4325a5"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgb4e3a4c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd66063e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -854,8 +854,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0cf7839" class="outline-4">
|
||||
<h4 id="org0cf7839"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgdf25d93" class="outline-4">
|
||||
<h4 id="orgdf25d93"><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>*/
|
||||
@ -875,8 +875,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org34ac5a2" class="outline-3">
|
||||
<h3 id="org34ac5a2"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-orgfda15a8" class="outline-3">
|
||||
<h3 id="orgfda15a8"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
\[
|
||||
@ -885,8 +885,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgda434ab" class="outline-4">
|
||||
<h4 id="orgda434ab"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgb16f51b" class="outline-4">
|
||||
<h4 id="orgb16f51b"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_nucleus_repulsion</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">energy</span>);
|
||||
@ -895,10 +895,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org78954fb" class="outline-4">
|
||||
<h4 id="org78954fb"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org411b62a" class="outline-4">
|
||||
<h4 id="org411b62a"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orgf51025e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org255d92e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -986,8 +986,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org858ec7d" class="outline-4">
|
||||
<h4 id="org858ec7d"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgb036673" class="outline-4">
|
||||
<h4 id="orgb036673"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -1007,7 +1007,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-06-02 Wed 23:52</p>
|
||||
<p class="date">Created: 2021-06-03 Thu 16:27</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>
|
||||
<!-- 2021-06-02 Wed 23:52 -->
|
||||
<!-- 2021-06-03 Thu 16:27 -->
|
||||
<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="#orgad78dc6">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org4ffdea7">2. Precision</a></li>
|
||||
<li><a href="#org0104a80">3. Range</a></li>
|
||||
<li><a href="#org7247bfe">4. Helper functions</a></li>
|
||||
<li><a href="#org3a4bc0a">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org0cfef36">2. Precision</a></li>
|
||||
<li><a href="#org8429f16">3. Range</a></li>
|
||||
<li><a href="#org11d8ce2">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad78dc6" class="outline-2">
|
||||
<h2 id="orgad78dc6"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org3a4bc0a" class="outline-2">
|
||||
<h2 id="org3a4bc0a"><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="org8c7d7f2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbf6c7a4" 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-org4ffdea7" class="outline-2">
|
||||
<h2 id="org4ffdea7"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org0cfef36" class="outline-2">
|
||||
<h2 id="org0cfef36"><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-org0104a80" class="outline-2">
|
||||
<h2 id="org0104a80"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org8429f16" class="outline-2">
|
||||
<h2 id="org8429f16"><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-org7247bfe" class="outline-2">
|
||||
<h2 id="org7247bfe"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org11d8ce2" class="outline-2">
|
||||
<h2 id="org11d8ce2"><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: 2021-06-02 Wed 23:52</p>
|
||||
<p class="date">Created: 2021-06-03 Thu 16:27</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
373
qmckl_tests.html
373
qmckl_tests.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>
|
||||
<!-- 2021-06-02 Wed 23:51 -->
|
||||
<!-- 2021-06-03 Thu 16:27 -->
|
||||
<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>
|
||||
@ -233,19 +233,20 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org32679fe">1. CHBrClF</a>
|
||||
<li><a href="#orgc8408e5">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#orgf213945">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orga61ef0f">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgedcf3fe">1.3. Electron coordinates</a></li>
|
||||
<li><a href="#org7dc427d">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org7cf6931">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org47c6f46">1.3. <span class="todo TODO">TODO</span> Molecular orbitals</a></li>
|
||||
<li><a href="#orgd02c835">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org32679fe" class="outline-2">
|
||||
<h2 id="org32679fe"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-orgc8408e5" class="outline-2">
|
||||
<h2 id="orgc8408e5"><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,
|
||||
@ -329,8 +330,8 @@ and with a high maximum angular momentum.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgf213945" class="outline-3">
|
||||
<h3 id="orgf213945"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org7dc427d" class="outline-3">
|
||||
<h3 id="org7dc427d"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<pre class="example">
|
||||
5
|
||||
@ -360,8 +361,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga61ef0f" class="outline-3">
|
||||
<h3 id="orga61ef0f"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org7cf6931" class="outline-3">
|
||||
<h3 id="org7cf6931"><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
|
||||
@ -833,12 +834,354 @@ F 1
|
||||
1 0.2580000 1.0000000
|
||||
|
||||
</pre>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">chbrclf_shell_num</span> 72
|
||||
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">chbrclf_prim_num</span> 297
|
||||
|
||||
<span style="color: #228b22;">chbrclf_basis_shell_center</span>[chbrclf_shell_num] =
|
||||
{1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3,
|
||||
3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4,
|
||||
4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5};
|
||||
|
||||
<span style="color: #228b22;">chbrclf_basis_shell_ang_mom</span>[chbrclf_shell_num] =
|
||||
{0, 0, 0, 0, 0, 1, 1, 1, 1, 2, 2, 2, 3, 3, 0, 0, 0, 0, 1, 1, 1, 2, 2, 0,
|
||||
0, 0, 0, 0, 1, 1, 1, 1, 2, 2, 2, 3, 3, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1,
|
||||
2, 2, 2, 3, 3, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 3, 3};
|
||||
|
||||
<span style="color: #228b22;">chbrclf_basis_shell_prim_index</span>[chbrclf_shell_num] =
|
||||
{1, 11, 21, 22, 23, 24, 29, 30, 31, 32, 33, 34, 35, 36, 37, 42, 43, 44, 45,
|
||||
46, 47, 48, 49, 50, 60, 70, 71, 72, 73, 78, 79, 80, 81, 82, 83, 84, 85, 86,
|
||||
101, 116, 131, 132, 133, 134, 143, 152, 153, 154, 155, 156, 157, 158, 159,
|
||||
160, 180, 200, 220, 240, 241, 242, 243, 256, 269, 282, 283, 284, 285, 293,
|
||||
294, 295, 296, 297};
|
||||
|
||||
<span style="color: #228b22;">chbrclf_basis_shell_prim_num</span>[chbrclf_shell_num] =
|
||||
{10, 10, 1, 1, 1, 5, 1, 1, 1, 1, 1, 1, 1, 1, 5, 1, 1, 1, 1, 1, 1, 1, 1, 10,
|
||||
10, 1, 1, 1, 5, 1, 1, 1, 1, 1, 1, 1, 1, 15, 15, 15, 1, 1, 1, 9, 9, 1, 1, 1,
|
||||
1, 1, 1, 1, 1, 20, 20, 20, 20, 1, 1, 1, 13, 13, 13, 1, 1, 1, 8, 1, 1, 1, 1,
|
||||
1};
|
||||
|
||||
<span style="color: #228b22;">chbrclf_basis_shell_factor</span>[chbrclf_shell_num] =
|
||||
{1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
|
||||
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
|
||||
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
|
||||
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.};
|
||||
|
||||
<span style="color: #228b22;">chbrclf_basis_exponent</span>[chbrclf_prim_num] =
|
||||
{8.2360000000000000e+03, 1.2350000000000000e+03, 2.8080000000000001e+02,
|
||||
7.9269999999999996e+01, 2.5590000000000000e+01, 8.9969999999999999e+00,
|
||||
3.3190000000000000e+00, 9.0590000000000004e-01, 3.6430000000000001e-01,
|
||||
1.2850000000000000e-01, 8.2360000000000000e+03, 1.2350000000000000e+03,
|
||||
2.8080000000000001e+02, 7.9269999999999996e+01, 2.5590000000000000e+01,
|
||||
8.9969999999999999e+00, 3.3190000000000000e+00, 9.0590000000000004e-01,
|
||||
3.6430000000000001e-01, 1.2850000000000000e-01, 9.0590000000000004e-01,
|
||||
1.2850000000000000e-01, 4.4019999999999997e-02, 1.8710000000000001e+01,
|
||||
4.1330000000000000e+00, 1.2000000000000000e+00, 3.8269999999999998e-01,
|
||||
1.2089999999999999e-01, 3.8269999999999998e-01, 1.2089999999999999e-01,
|
||||
3.5690000000000000e-02, 1.0970000000000000e+00, 3.1800000000000000e-01,
|
||||
1.0000000000000001e-01, 7.6100000000000001e-01, 2.6800000000000002e-01,
|
||||
3.3869999999999997e+01, 5.0949999999999998e+00, 1.1590000000000000e+00,
|
||||
3.2579999999999998e-01, 1.0270000000000000e-01, 3.2579999999999998e-01,
|
||||
1.0270000000000000e-01, 2.5260000000000001e-02, 1.4070000000000000e+00,
|
||||
3.8800000000000001e-01, 1.0199999999999999e-01, 1.0569999999999999e+00,
|
||||
2.4700000000000000e-01, 1.9500000000000000e+04, 2.9230000000000000e+03,
|
||||
6.6450000000000000e+02, 1.8750000000000000e+02, 6.0619999999999997e+01,
|
||||
2.1420000000000002e+01, 7.9500000000000002e+00, 2.2570000000000001e+00,
|
||||
8.8149999999999995e-01, 3.0409999999999998e-01, 1.9500000000000000e+04,
|
||||
2.9230000000000000e+03, 6.6450000000000000e+02, 1.8750000000000000e+02,
|
||||
6.0619999999999997e+01, 2.1420000000000002e+01, 7.9500000000000002e+00,
|
||||
2.2570000000000001e+00, 8.8149999999999995e-01, 3.0409999999999998e-01,
|
||||
2.2570000000000001e+00, 3.0409999999999998e-01, 9.1579999999999995e-02,
|
||||
4.3880000000000003e+01, 9.9260000000000002e+00, 2.9300000000000002e+00,
|
||||
9.1320000000000001e-01, 2.6719999999999999e-01, 9.1320000000000001e-01,
|
||||
2.6719999999999999e-01, 7.3609999999999995e-02, 3.1070000000000002e+00,
|
||||
8.5499999999999998e-01, 2.9199999999999998e-01, 1.9170000000000000e+00,
|
||||
7.2399999999999998e-01, 4.5610000000000000e+05, 6.8330000000000000e+04,
|
||||
1.5550000000000000e+04, 4.4050000000000000e+03, 1.4390000000000000e+03,
|
||||
5.2039999999999998e+02, 2.0309999999999999e+02, 8.3959999999999994e+01,
|
||||
3.6200000000000003e+01, 1.5830000000000000e+01, 6.3339999999999996e+00,
|
||||
2.6940000000000000e+00, 9.7680000000000000e-01, 4.3130000000000002e-01,
|
||||
1.6250000000000001e-01, 4.5610000000000000e+05, 6.8330000000000000e+04,
|
||||
1.5550000000000000e+04, 4.4050000000000000e+03, 1.4390000000000000e+03,
|
||||
5.2039999999999998e+02, 2.0309999999999999e+02, 8.3959999999999994e+01,
|
||||
3.6200000000000003e+01, 1.5830000000000000e+01, 6.3339999999999996e+00,
|
||||
2.6940000000000000e+00, 9.7680000000000000e-01, 4.3130000000000002e-01,
|
||||
1.6250000000000001e-01, 4.5610000000000000e+05, 6.8330000000000000e+04,
|
||||
1.5550000000000000e+04, 4.4050000000000000e+03, 1.4390000000000000e+03,
|
||||
5.2039999999999998e+02, 2.0309999999999999e+02, 8.3959999999999994e+01,
|
||||
3.6200000000000003e+01, 1.5830000000000000e+01, 6.3339999999999996e+00,
|
||||
2.6940000000000000e+00, 9.7680000000000000e-01, 4.3130000000000002e-01,
|
||||
1.6250000000000001e-01, 9.7680000000000000e-01, 1.6250000000000001e-01,
|
||||
5.9100000000000000e-02, 6.6329999999999995e+02, 1.5680000000000001e+02,
|
||||
4.9979999999999997e+01, 1.8420000000000002e+01, 7.2400000000000002e+00,
|
||||
2.9220000000000002e+00, 1.0220000000000000e+00, 3.8179999999999997e-01,
|
||||
1.3009999999999999e-01, 6.6329999999999995e+02, 1.5680000000000001e+02,
|
||||
4.9979999999999997e+01, 1.8420000000000002e+01, 7.2400000000000002e+00,
|
||||
2.9220000000000002e+00, 1.0220000000000000e+00, 3.8179999999999997e-01,
|
||||
1.3009999999999999e-01, 1.0220000000000000e+00, 1.3009999999999999e-01,
|
||||
4.1900000000000000e-02, 1.0460000000000000e+00, 3.4399999999999997e-01,
|
||||
1.3500000000000001e-01, 7.0599999999999996e-01, 3.1200000000000000e-01,
|
||||
1.0639000000000000e+07, 1.5934000000000000e+06, 3.6261000000000000e+05,
|
||||
1.0270000000000000e+05, 3.3501000000000000e+04, 1.2093000000000000e+04,
|
||||
4.7158999999999996e+03, 1.9555999999999999e+03, 8.5261000000000001e+02,
|
||||
3.8767000000000002e+02, 1.8268000000000001e+02, 8.8245000000000005e+01,
|
||||
3.9262999999999998e+01, 1.9234000000000002e+01, 9.4056999999999995e+00,
|
||||
4.1600999999999999e+00, 1.8995000000000000e+00, 6.0472000000000004e-01,
|
||||
3.0114000000000002e-01, 1.2515000000000001e-01, 1.0639000000000000e+07,
|
||||
1.5934000000000000e+06, 3.6261000000000000e+05, 1.0270000000000000e+05,
|
||||
3.3501000000000000e+04, 1.2093000000000000e+04, 4.7158999999999996e+03,
|
||||
1.9555999999999999e+03, 8.5261000000000001e+02, 3.8767000000000002e+02,
|
||||
1.8268000000000001e+02, 8.8245000000000005e+01, 3.9262999999999998e+01,
|
||||
1.9234000000000002e+01, 9.4056999999999995e+00, 4.1600999999999999e+00,
|
||||
1.8995000000000000e+00, 6.0472000000000004e-01, 3.0114000000000002e-01,
|
||||
1.2515000000000001e-01, 1.0639000000000000e+07, 1.5934000000000000e+06,
|
||||
3.6261000000000000e+05, 1.0270000000000000e+05, 3.3501000000000000e+04,
|
||||
1.2093000000000000e+04, 4.7158999999999996e+03, 1.9555999999999999e+03,
|
||||
8.5261000000000001e+02, 3.8767000000000002e+02, 1.8268000000000001e+02,
|
||||
8.8245000000000005e+01, 3.9262999999999998e+01, 1.9234000000000002e+01,
|
||||
9.4056999999999995e+00, 4.1600999999999999e+00, 1.8995000000000000e+00,
|
||||
6.0472000000000004e-01, 3.0114000000000002e-01, 1.2515000000000001e-01,
|
||||
1.0639000000000000e+07, 1.5934000000000000e+06, 3.6261000000000000e+05,
|
||||
1.0270000000000000e+05, 3.3501000000000000e+04, 1.2093000000000000e+04,
|
||||
4.7158999999999996e+03, 1.9555999999999999e+03, 8.5261000000000001e+02,
|
||||
3.8767000000000002e+02, 1.8268000000000001e+02, 8.8245000000000005e+01,
|
||||
3.9262999999999998e+01, 1.9234000000000002e+01, 9.4056999999999995e+00,
|
||||
4.1600999999999999e+00, 1.8995000000000000e+00, 6.0472000000000004e-01,
|
||||
3.0114000000000002e-01, 1.2515000000000001e-01, 6.0472000000000004e-01,
|
||||
1.2515000000000001e-01, 4.5593000000000002e-02, 8.6765000000000000e+03,
|
||||
2.0559000000000001e+03, 6.6623000000000002e+02, 2.5309999999999999e+02,
|
||||
1.0612000000000000e+02, 4.7241999999999997e+01, 2.1824999999999999e+01,
|
||||
9.9684000000000008e+00, 4.5171000000000001e+00, 1.9982000000000000e+00,
|
||||
7.0987999999999996e-01, 2.8144999999999998e-01, 1.0204000000000001e-01,
|
||||
8.6765000000000000e+03, 2.0559000000000001e+03, 6.6623000000000002e+02,
|
||||
2.5309999999999999e+02, 1.0612000000000000e+02, 4.7241999999999997e+01,
|
||||
2.1824999999999999e+01, 9.9684000000000008e+00, 4.5171000000000001e+00,
|
||||
1.9982000000000000e+00, 7.0987999999999996e-01, 2.8144999999999998e-01,
|
||||
1.0204000000000001e-01, 8.6765000000000000e+03, 2.0559000000000001e+03,
|
||||
6.6623000000000002e+02, 2.5309999999999999e+02, 1.0612000000000000e+02,
|
||||
4.7241999999999997e+01, 2.1824999999999999e+01, 9.9684000000000008e+00,
|
||||
4.5171000000000001e+00, 1.9982000000000000e+00, 7.0987999999999996e-01,
|
||||
2.8144999999999998e-01, 1.0204000000000001e-01, 7.0987999999999996e-01,
|
||||
1.0204000000000001e-01, 3.5142000000000000e-02, 4.0382999999999998e+02,
|
||||
1.2117000000000000e+02, 4.6344999999999999e+01, 1.9721000000000000e+01,
|
||||
8.8623999999999992e+00, 3.9962000000000000e+00, 1.7636000000000001e+00,
|
||||
7.0618999999999998e-01, 7.0618999999999998e-01, 2.6390000000000002e-01,
|
||||
1.0470000000000000e-01, 5.5149999999999999e-01, 2.5800000000000001e-01};
|
||||
|
||||
<span style="color: #228b22;">chbrclf_basis_coefficient</span>[chbrclf_prim_num] =
|
||||
{5.3100000000000000e-04, 4.1079999999999997e-03, 2.1087000000000002e-02,
|
||||
8.1852999999999995e-02, 2.3481700000000000e-01, 4.3440099999999998e-01,
|
||||
3.4612900000000002e-01, 3.9378000000000003e-02, -8.9829999999999997e-03,
|
||||
2.3850000000000000e-03, -1.1300000000000000e-04, -8.7799999999999998e-04,
|
||||
-4.5399999999999998e-03, -1.8133000000000000e-02, -5.5759999999999997e-02,
|
||||
-1.2689500000000001e-01, -1.7035200000000000e-01, 1.4038200000000001e-01,
|
||||
5.9868399999999999e-01, 3.9538899999999999e-01, 1.0000000000000000e+00,
|
||||
1.0000000000000000e+00, 1.0000000000000000e+00, 1.4031000000000000e-02,
|
||||
8.6865999999999999e-02, 2.9021599999999997e-01, 5.0100800000000001e-01,
|
||||
3.4340599999999999e-01, 1.0000000000000000e+00, 1.0000000000000000e+00,
|
||||
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
|
||||
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
|
||||
6.0679999999999996e-03, 4.5308000000000001e-02, 2.0282200000000000e-01,
|
||||
5.0390299999999999e-01, 3.8342100000000001e-01, 1.0000000000000000e+00,
|
||||
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
|
||||
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
|
||||
1.0000000000000000e+00, 5.0699999999999996e-04, 3.9230000000000003e-03,
|
||||
2.0199999999999999e-02, 7.9009999999999997e-02, 2.3043900000000000e-01,
|
||||
4.3287199999999998e-01, 3.4996400000000000e-01, 4.3233000000000001e-02,
|
||||
-7.8919999999999997e-03, 2.3839999999999998e-03, -1.1700000000000000e-04,
|
||||
-9.1200000000000005e-04, -4.7169999999999998e-03, -1.9085999999999999e-02,
|
||||
-5.9655000000000000e-02, -1.4001000000000000e-01, -1.7678199999999999e-01,
|
||||
1.7162500000000000e-01, 6.0504300000000000e-01, 3.6951200000000001e-01,
|
||||
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
|
||||
1.6664999999999999e-02, 1.0447200000000000e-01, 3.1725999999999999e-01,
|
||||
4.8734300000000003e-01, 3.3460400000000001e-01, 1.0000000000000000e+00,
|
||||
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
|
||||
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
|
||||
1.0000000000000000e+00, 4.9296999999999999e-05, 3.8302900000000001e-04,
|
||||
2.0085400000000001e-03, 8.3855800000000001e-03, 2.9470300000000001e-02,
|
||||
8.7832499999999994e-02, 2.1147299999999999e-01, 3.6536400000000002e-01,
|
||||
3.4088400000000002e-01, 1.0213300000000000e-01, 3.1167500000000002e-03,
|
||||
1.0575100000000000e-03, -3.7800000000000003e-04, 1.5613600000000000e-04,
|
||||
-5.1412600000000003e-05, -1.3830400000000001e-05, -1.0727900000000000e-04,
|
||||
-5.6508299999999997e-04, -2.3613499999999999e-03, -8.4588600000000003e-03,
|
||||
-2.5963799999999999e-02, -6.8636199999999994e-02, -1.4187400000000000e-01,
|
||||
-1.9931900000000000e-01, -1.9566199999999999e-02, 4.9974099999999999e-01,
|
||||
5.6373600000000001e-01, 7.9032500000000006e-02, -8.3509099999999996e-03,
|
||||
2.3245599999999998e-03, 4.1854599999999997e-06, 3.2439500000000000e-05,
|
||||
1.7110500000000001e-04, 7.1417599999999996e-04, 2.5670500000000000e-03,
|
||||
7.8855200000000000e-03, 2.1086700000000000e-02, 4.4226399999999999e-02,
|
||||
6.5167000000000003e-02, 6.0301199999999999e-03, -2.0649500000000001e-01,
|
||||
-4.0587099999999998e-01, 7.5955800000000004e-02, 7.2566100000000000e-01,
|
||||
3.9442300000000002e-01, 1.0000000000000000e+00, 1.0000000000000000e+00,
|
||||
1.0000000000000000e+00, 2.4044800000000001e-03, 1.9214800000000001e-02,
|
||||
8.8509699999999997e-02, 2.5602000000000003e-01, 4.3692700000000001e-01,
|
||||
3.5033399999999998e-01, 5.8549499999999997e-02, -4.5842299999999999e-03,
|
||||
2.2696999999999999e-03, -6.5214500000000003e-04, -5.1944499999999998e-03,
|
||||
-2.4693799999999998e-02, -7.2816699999999998e-02, -1.3403000000000001e-01,
|
||||
-9.4774200000000003e-02, 2.6228899999999999e-01, 5.6466700000000003e-01,
|
||||
3.4125000000000000e-01, 1.0000000000000000e+00, 1.0000000000000000e+00,
|
||||
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
|
||||
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
|
||||
5.9000000000000003e-06, 4.6100000000000002e-05, 2.4220000000000001e-04,
|
||||
1.0226000000000000e-03, 3.7112999999999998e-03, 1.1978500000000000e-02,
|
||||
3.4692700000000000e-02, 8.9123900000000006e-02, 1.9345570000000001e-01,
|
||||
3.2090190000000002e-01, 3.2992329999999997e-01, 1.4941209999999999e-01,
|
||||
1.4993800000000000e-02, -9.1650000000000000e-04, 4.3800000000000002e-04,
|
||||
-2.3980000000000000e-04, 7.3600000000000000e-05, -3.6699999999999998e-05,
|
||||
2.3900000000000002e-05, -5.5999999999999997e-06, -1.9000000000000000e-06,
|
||||
-1.4500000000000000e-05, -7.6100000000000007e-05, -3.2100000000000000e-04,
|
||||
-1.1708999999999999e-03, -3.7967999999999999e-03, -1.1230700000000000e-02,
|
||||
-2.9927700000000002e-02, -7.1270600000000003e-02, -1.4031360000000001e-01,
|
||||
-2.0307629999999999e-01, -9.6098500000000003e-02, 3.5580859999999997e-01,
|
||||
5.9217920000000002e-01, 2.2159770000000001e-01, 1.3764800000000001e-02,
|
||||
8.3949999999999997e-04, -4.5099999999999998e-05, -8.4999999999999999e-06,
|
||||
-1.2400000000000000e-05, 6.9999999999999997e-07, 5.6999999999999996e-06,
|
||||
3.0300000000000001e-05, 1.2750000000000001e-04, 4.6589999999999999e-04,
|
||||
1.5096000000000000e-03, 4.4852000000000000e-03, 1.1983499999999999e-02,
|
||||
2.8957100000000000e-02, 5.8156600000000003e-02, 8.8813299999999998e-02,
|
||||
4.4524399999999999e-02, -2.0603869999999999e-01, -5.1270170000000004e-01,
|
||||
-1.5093490000000001e-01, 6.7892030000000003e-01, 5.8176969999999995e-01,
|
||||
4.6755499999999998e-02, -1.1182500000000000e-02, 2.4402000000000000e-03,
|
||||
-1.9999999999999999e-07, -1.7999999999999999e-06, -9.3000000000000007e-06,
|
||||
-3.9100000000000002e-05, -1.4280000000000000e-04, -4.6279999999999997e-04,
|
||||
-1.3749999999999999e-03, -3.6784000000000001e-03, -8.8981000000000008e-03,
|
||||
-1.7952900000000001e-02, -2.7573199999999999e-02, -1.4095300000000000e-02,
|
||||
6.7256099999999999e-02, 1.7669280000000001e-01, 5.2886099999999998e-02,
|
||||
-3.0759550000000002e-01, -4.7006579999999998e-01, 2.5587610000000000e-01,
|
||||
6.9803409999999999e-01, 2.9672559999999998e-01, 1.0000000000000000e+00,
|
||||
1.0000000000000000e+00, 1.0000000000000000e+00, 4.3570000000000002e-04,
|
||||
3.7815000000000001e-03, 2.0478199999999998e-02, 7.9283400000000004e-02,
|
||||
2.1784729999999999e-01, 3.8785849999999999e-01, 3.5943500000000000e-01,
|
||||
1.1219949999999999e-01, 4.3873999999999996e-03, 1.7809000000000000e-03,
|
||||
-4.5760000000000001e-04, 2.1220000000000001e-04, -7.3399999999999995e-05,
|
||||
-1.7479999999999999e-04, -1.5263000000000000e-03, -8.3399000000000008e-03,
|
||||
-3.3220300000000001e-02, -9.5418000000000003e-02, -1.8240260000000000e-01,
|
||||
-1.5583079999999999e-01, 1.8678990000000001e-01, 5.4277330000000001e-01,
|
||||
3.8733089999999998e-01, 4.5306899999999997e-02, -4.3784000000000002e-03,
|
||||
1.8110999999999999e-03, 4.5099999999999998e-05, 3.9639999999999999e-04,
|
||||
2.1554999999999999e-03, 8.6719999999999992e-03, 2.4868000000000001e-02,
|
||||
4.8547199999999999e-02, 3.9615600000000001e-02, -6.0574900000000001e-02,
|
||||
-1.8716990000000000e-01, -1.3777570000000000e-01, 2.9280210000000001e-01,
|
||||
5.7608959999999998e-01, 3.0786170000000002e-01, 1.0000000000000000e+00,
|
||||
1.0000000000000000e+00, 1.0000000000000000e+00, 1.4732000000000000e-03,
|
||||
1.2672500000000000e-02, 5.8045100000000002e-02, 1.7051030000000000e-01,
|
||||
3.1859579999999998e-01, 3.8450230000000002e-01, 2.7377370000000001e-01,
|
||||
7.4396699999999996e-02, 1.0000000000000000e+00, 1.0000000000000000e+00,
|
||||
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00};
|
||||
|
||||
<span style="color: #228b22;">chbrclf_basis_prim_factor</span>[chbrclf_prim_num] =
|
||||
{6.1616545431994848e+02, 1.4847738511079908e+02, 4.8888635917437597e+01,
|
||||
1.8933972232608955e+01, 8.1089160941724145e+00, 3.7024003863155635e+00,
|
||||
1.7525302846177560e+00, 6.6179013183966806e-01, 3.3419848027174592e-01,
|
||||
1.5296336817449557e-01, 6.1616545431994848e+02, 1.4847738511079908e+02,
|
||||
4.8888635917437597e+01, 1.8933972232608955e+01, 8.1089160941724145e+00,
|
||||
3.7024003863155635e+00, 1.7525302846177560e+00, 6.6179013183966806e-01,
|
||||
3.3419848027174592e-01, 1.5296336817449557e-01, 6.6179013183966806e-01,
|
||||
1.5296336817449557e-01, 6.8493225861981921e-02, 5.5466699238441954e+01,
|
||||
8.3998560685400019e+00, 1.7902622143452276e+00, 4.2905519588435126e-01,
|
||||
1.0161854305479753e-01, 4.2905519588435126e-01, 1.0161854305479753e-01,
|
||||
2.2111758010684022e-02, 1.9354014159719681e+00, 2.2164447815916102e-01,
|
||||
2.9269105913429974e-02, 7.9628755341813429e-01, 7.6077763383300537e-02,
|
||||
1.0006253235944540e+01, 2.4169531573445120e+00, 7.9610924849766440e-01,
|
||||
3.0734305383061117e-01, 1.2929684417481876e-01, 3.0734305383061117e-01,
|
||||
1.2929684417481876e-01, 4.5158041868216925e-02, 2.1842769845268308e+00,
|
||||
4.3649547399719840e-01, 8.2165651391863506e-02, 1.8135965626177861e+00,
|
||||
1.4243906834168285e-01, 1.1760777961352585e+03, 2.8332291650568584e+02,
|
||||
9.3278452222064189e+01, 3.6112790320330610e+01, 1.5483603491420400e+01,
|
||||
7.0961811262237955e+00, 3.3743135718917610e+00, 1.3123774561862465e+00,
|
||||
6.4837584903810197e-01, 2.9185854115641796e-01, 1.1760777961352585e+03,
|
||||
2.8332291650568584e+02, 9.3278452222064189e+01, 3.6112790320330610e+01,
|
||||
1.5483603491420400e+01, 7.0961811262237955e+00, 3.3743135718917610e+00,
|
||||
1.3123774561862465e+00, 6.4837584903810197e-01, 2.9185854115641796e-01,
|
||||
1.3123774561862465e+00, 2.9185854115641796e-01, 1.1864804090515012e-01,
|
||||
1.6098053319659394e+02, 2.5113539500925100e+01, 5.4641751683240054e+00,
|
||||
1.2724697488890255e+00, 2.7383291850797253e-01, 1.2724697488890255e+00,
|
||||
2.7383291850797253e-01, 5.4652635549581594e-02, 1.1967588544907814e+01,
|
||||
1.2512674783228661e+00, 1.9091033786232964e-01, 6.3658177914201666e+00,
|
||||
7.1181350527019893e-01, 1.2508497509090121e+04, 3.0120949486045815e+03,
|
||||
9.9244828879919498e+02, 3.8536256746518035e+02, 1.6651589181438584e+02,
|
||||
7.7653861740552273e+01, 3.8343569039456206e+01, 1.9768076572700657e+01,
|
||||
1.0518202315565855e+01, 5.6561481770276556e+00, 2.8455658258813377e+00,
|
||||
1.4986778401686554e+00, 7.0026807980299932e-01, 3.7931034358525295e-01,
|
||||
1.8241061862759339e-01, 1.2508497509090121e+04, 3.0120949486045815e+03,
|
||||
9.9244828879919498e+02, 3.8536256746518035e+02, 1.6651589181438584e+02,
|
||||
7.7653861740552273e+01, 3.8343569039456206e+01, 1.9768076572700657e+01,
|
||||
1.0518202315565855e+01, 5.6561481770276556e+00, 2.8455658258813377e+00,
|
||||
1.4986778401686554e+00, 7.0026807980299932e-01, 3.7931034358525295e-01,
|
||||
1.8241061862759339e-01, 1.2508497509090121e+04, 3.0120949486045815e+03,
|
||||
9.9244828879919498e+02, 3.8536256746518035e+02, 1.6651589181438584e+02,
|
||||
7.7653861740552273e+01, 3.8343569039456206e+01, 1.9768076572700657e+01,
|
||||
1.0518202315565855e+01, 5.6561481770276556e+00, 2.8455658258813377e+00,
|
||||
1.4986778401686554e+00, 7.0026807980299932e-01, 3.7931034358525295e-01,
|
||||
1.8241061862759339e-01, 7.0026807980299932e-01, 1.8241061862759339e-01,
|
||||
8.5428091252337218e-02, 4.7981915824835833e+03, 7.9090197643220097e+02,
|
||||
1.8942417420993877e+02, 5.4394140688380837e+01, 1.6928298001679121e+01,
|
||||
5.4455324755334713e+00, 1.4647169510384077e+00, 4.2779429930932966e-01,
|
||||
1.1137474138247395e-01, 4.7981915824835833e+03, 7.9090197643220097e+02,
|
||||
1.8942417420993877e+02, 5.4394140688380837e+01, 1.6928298001679121e+01,
|
||||
5.4455324755334713e+00, 1.4647169510384077e+00, 4.2779429930932966e-01,
|
||||
1.1137474138247395e-01, 1.4647169510384077e+00, 1.1137474138247395e-01,
|
||||
2.7021385701525968e-02, 1.7806964960637739e+00, 2.5432363995130330e-01,
|
||||
4.9487276238674341e-02, 6.7261264398159915e-01, 1.0710316041250582e-01,
|
||||
1.3276564169936487e+05, 3.1963453883259335e+04, 1.0531492549479324e+04,
|
||||
4.0887252186430137e+03, 1.7648322054568350e+03, 8.2188420053589937e+02,
|
||||
4.0558653897685440e+02, 2.0958978573126603e+02, 1.1245348234327012e+02,
|
||||
6.2266827352587455e+01, 3.5414274108483511e+01, 2.0520014948183928e+01,
|
||||
1.1178864762092555e+01, 6.5457935075374944e+00, 3.8278369835025656e+00,
|
||||
2.0760505305870112e+00, 1.1531599898261422e+00, 4.8873770086696849e-01,
|
||||
2.8972530369835303e-01, 1.4996269365355971e-01, 1.3276564169936487e+05,
|
||||
3.1963453883259335e+04, 1.0531492549479324e+04, 4.0887252186430137e+03,
|
||||
1.7648322054568350e+03, 8.2188420053589937e+02, 4.0558653897685440e+02,
|
||||
2.0958978573126603e+02, 1.1245348234327012e+02, 6.2266827352587455e+01,
|
||||
3.5414274108483511e+01, 2.0520014948183928e+01, 1.1178864762092555e+01,
|
||||
6.5457935075374944e+00, 3.8278369835025656e+00, 2.0760505305870112e+00,
|
||||
1.1531599898261422e+00, 4.8873770086696849e-01, 2.8972530369835303e-01,
|
||||
1.4996269365355971e-01, 1.3276564169936487e+05, 3.1963453883259335e+04,
|
||||
1.0531492549479324e+04, 4.0887252186430137e+03, 1.7648322054568350e+03,
|
||||
8.2188420053589937e+02, 4.0558653897685440e+02, 2.0958978573126603e+02,
|
||||
1.1245348234327012e+02, 6.2266827352587455e+01, 3.5414274108483511e+01,
|
||||
2.0520014948183928e+01, 1.1178864762092555e+01, 6.5457935075374944e+00,
|
||||
3.8278369835025656e+00, 2.0760505305870112e+00, 1.1531599898261422e+00,
|
||||
4.8873770086696849e-01, 2.8972530369835303e-01, 1.4996269365355971e-01,
|
||||
1.3276564169936487e+05, 3.1963453883259335e+04, 1.0531492549479324e+04,
|
||||
4.0887252186430137e+03, 1.7648322054568350e+03, 8.2188420053589937e+02,
|
||||
4.0558653897685440e+02, 2.0958978573126603e+02, 1.1245348234327012e+02,
|
||||
6.2266827352587455e+01, 3.5414274108483511e+01, 2.0520014948183928e+01,
|
||||
1.1178864762092555e+01, 6.5457935075374944e+00, 3.8278369835025656e+00,
|
||||
2.0760505305870112e+00, 1.1531599898261422e+00, 4.8873770086696849e-01,
|
||||
2.8972530369835303e-01, 1.4996269365355971e-01, 4.8873770086696849e-01,
|
||||
1.4996269365355971e-01, 7.0320786489653203e-02, 1.1936329579215313e+05,
|
||||
1.9732975244933248e+04, 4.8247000542937221e+03, 1.4389816948051262e+03,
|
||||
4.8549709936386239e+02, 1.7654297142185436e+02, 6.7240804881705529e+01,
|
||||
2.5247705079657806e+01, 9.3867385006594475e+00, 3.3864040992879496e+00,
|
||||
9.2879798315626561e-01, 2.9220769881703862e-01, 8.2205930646140513e-02,
|
||||
1.1936329579215313e+05, 1.9732975244933248e+04, 4.8247000542937221e+03,
|
||||
1.4389816948051262e+03, 4.8549709936386239e+02, 1.7654297142185436e+02,
|
||||
6.7240804881705529e+01, 2.5247705079657806e+01, 9.3867385006594475e+00,
|
||||
3.3864040992879496e+00, 9.2879798315626561e-01, 2.9220769881703862e-01,
|
||||
8.2205930646140513e-02, 1.1936329579215313e+05, 1.9732975244933248e+04,
|
||||
4.8247000542937221e+03, 1.4389816948051262e+03, 4.8549709936386239e+02,
|
||||
1.7654297142185436e+02, 6.7240804881705529e+01, 2.5247705079657806e+01,
|
||||
9.3867385006594475e+00, 3.3864040992879496e+00, 9.2879798315626561e-01,
|
||||
2.9220769881703862e-01, 8.2205930646140513e-02, 9.2879798315626561e-01,
|
||||
8.2205930646140513e-02, 2.1688183591227813e-02, 5.9876577632594533e+04,
|
||||
7.2836806319891484e+03, 1.3549226646722386e+03, 3.0376315094739988e+02,
|
||||
7.4924579607137730e+01, 1.8590543353806009e+01, 4.4423176930919421e+00,
|
||||
8.9541051939952665e-01, 8.9541051939952665e-01, 1.5992942988584680e-01,
|
||||
3.1718756222897104e-02, 3.8586186799894789e-01, 6.9839124768946298e-02};
|
||||
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgedcf3fe" class="outline-3">
|
||||
<h3 id="orgedcf3fe"><span class="section-number-3">1.3</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<div id="outline-container-org47c6f46" class="outline-3">
|
||||
<h3 id="org47c6f46"><span class="section-number-3">1.3</span> <span class="todo TODO">TODO</span> Molecular orbitals</h3>
|
||||
</div>
|
||||
<div id="outline-container-orgd02c835" class="outline-3">
|
||||
<h3 id="orgd02c835"><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.
|
||||
</p>
|
||||
@ -997,7 +1340,7 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2021-06-02 Wed 23:51</p>
|
||||
<p class="date">Created: 2021-06-03 Thu 16:27</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>
|
||||
<!-- 2021-06-02 Wed 23:52 -->
|
||||
<!-- 2021-06-03 Thu 16:27 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Utility functions</title>
|
||||
@ -333,13 +333,13 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org507abe7">1. Matrix operations</a>
|
||||
<li><a href="#org4bcd5db">1. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#orge5235f9">1.1. <code>qmckl_transpose</code></a>
|
||||
<li><a href="#orgf9e61f8">1.1. <code>qmckl_transpose</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgabe8520">1.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd784c2f">1.1.2. C header</a></li>
|
||||
<li><a href="#org4514c47">1.1.3. Source</a></li>
|
||||
<li><a href="#org694bd4e">1.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf7202f9">1.1.2. C header</a></li>
|
||||
<li><a href="#org6cc893c">1.1.3. Source</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -348,18 +348,18 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org507abe7" class="outline-2">
|
||||
<h2 id="org507abe7"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div id="outline-container-org4bcd5db" class="outline-2">
|
||||
<h2 id="org4bcd5db"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orge5235f9" class="outline-3">
|
||||
<h3 id="orge5235f9"><span class="section-number-3">1.1</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-orgf9e61f8" class="outline-3">
|
||||
<h3 id="orgf9e61f8"><span class="section-number-3">1.1</span> <code>qmckl_transpose</code></h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
Transposes a matrix: \(B_{ji} = A_{ij}\)
|
||||
</p>
|
||||
|
||||
<table id="org380dd05" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org12de73c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -424,8 +424,8 @@ Transposes a matrix: \(B_{ji} = A_{ij}\)
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgabe8520" class="outline-4">
|
||||
<h4 id="orgabe8520"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org694bd4e" class="outline-4">
|
||||
<h4 id="org694bd4e"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-1-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -439,8 +439,8 @@ Transposes a matrix: \(B_{ji} = A_{ij}\)
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd784c2f" class="outline-4">
|
||||
<h4 id="orgd784c2f"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgf7202f9" class="outline-4">
|
||||
<h4 id="orgf7202f9"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-1-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_transpose</span> (
|
||||
@ -456,8 +456,8 @@ Transposes a matrix: \(B_{ji} = A_{ij}\)
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4514c47" class="outline-4">
|
||||
<h4 id="org4514c47"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-org6cc893c" class="outline-4">
|
||||
<h4 id="org6cc893c"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-1-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_transpose_f</span><span style="color: #000000; background-color: #ffffff;">(context, m, n, A, LDA, B, LDB)</span><span style="color: #a0522d;"> </span><span style="color: #a020f0;">&</span>
|
||||
@ -516,7 +516,7 @@ Transposes a matrix: \(B_{ji} = A_{ij}\)
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-06-02 Wed 23:52</p>
|
||||
<p class="date">Created: 2021-06-03 Thu 16:27</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