mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-11-03 20:54:09 +01:00
Deploying to gh-pages from @ TREX-CoE/qmckl@d29f3a039b 🚀
This commit is contained in:
scemama
parent
1fbb4f83f8
commit
96363b0b1e
@ -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>
|
||||
<!-- 2021-05-26 Wed 08:03 -->
|
||||
<!-- 2021-05-26 Wed 09:42 -->
|
||||
<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: 2021-05-26 Wed 08:03</p>
|
||||
<p class="date">Created: 2021-05-26 Wed 09:42</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
112
qmckl.html
112
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>
|
||||
<!-- 2021-05-26 Wed 08:03 -->
|
||||
<!-- 2021-05-26 Wed 09:42 -->
|
||||
<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="#orgd0e35a1">1. Using QMCkl</a></li>
|
||||
<li><a href="#orge719266">2. Developing in QMCkl</a>
|
||||
<li><a href="#org3747206">1. Using QMCkl</a></li>
|
||||
<li><a href="#orga438521">2. Developing in QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org23bdf82">2.1. Literate programming</a></li>
|
||||
<li><a href="#org912c464">2.2. Source code editing</a></li>
|
||||
<li><a href="#org2de16e0">2.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org4b0e3a0">2.4. Coding rules</a></li>
|
||||
<li><a href="#orge7f55b2">2.5. Design of the library</a></li>
|
||||
<li><a href="#org8bc012a">2.6. Naming conventions</a></li>
|
||||
<li><a href="#orgf289101">2.7. Application programming interface</a></li>
|
||||
<li><a href="#orgc3f5973">2.8. Global state</a></li>
|
||||
<li><a href="#org533b023">2.9. Headers</a></li>
|
||||
<li><a href="#org621edd0">2.10. Low-level functions</a></li>
|
||||
<li><a href="#org11f1486">2.11. High-level functions</a></li>
|
||||
<li><a href="#orga9f2334">2.12. Numerical precision</a></li>
|
||||
<li><a href="#org2b64ef8">2.13. Algorithms</a></li>
|
||||
<li><a href="#org933b0e4">2.1. Literate programming</a></li>
|
||||
<li><a href="#org81282da">2.2. Source code editing</a></li>
|
||||
<li><a href="#org7039191">2.3. Choice of the programming language</a></li>
|
||||
<li><a href="#orgb821999">2.4. Coding rules</a></li>
|
||||
<li><a href="#orgddfef2c">2.5. Design of the library</a></li>
|
||||
<li><a href="#org1abc11c">2.6. Naming conventions</a></li>
|
||||
<li><a href="#orgc3fec82">2.7. Application programming interface</a></li>
|
||||
<li><a href="#org51b7aeb">2.8. Global state</a></li>
|
||||
<li><a href="#org393b3d0">2.9. Headers</a></li>
|
||||
<li><a href="#orge0b080f">2.10. Low-level functions</a></li>
|
||||
<li><a href="#org0e15a06">2.11. High-level functions</a></li>
|
||||
<li><a href="#orge6a5dd7">2.12. Numerical precision</a></li>
|
||||
<li><a href="#org0926b15">2.13. Algorithms</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd0e35a1" class="outline-2">
|
||||
<h2 id="orgd0e35a1"><span class="section-number-2">1</span> Using QMCkl</h2>
|
||||
<div id="outline-container-org3747206" class="outline-2">
|
||||
<h2 id="org3747206"><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-orge719266" class="outline-2">
|
||||
<h2 id="orge719266"><span class="section-number-2">2</span> Developing in QMCkl</h2>
|
||||
<div id="outline-container-orga438521" class="outline-2">
|
||||
<h2 id="orga438521"><span class="section-number-2">2</span> Developing in QMCkl</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org23bdf82" class="outline-3">
|
||||
<h3 id="org23bdf82"><span class="section-number-3">2.1</span> Literate programming</h3>
|
||||
<div id="outline-container-org933b0e4" class="outline-3">
|
||||
<h3 id="org933b0e4"><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-org912c464" class="outline-3">
|
||||
<h3 id="org912c464"><span class="section-number-3">2.2</span> Source code editing</h3>
|
||||
<div id="outline-container-org81282da" class="outline-3">
|
||||
<h3 id="org81282da"><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-org2de16e0" class="outline-3">
|
||||
<h3 id="org2de16e0"><span class="section-number-3">2.3</span> Choice of the programming language</h3>
|
||||
<div id="outline-container-org7039191" class="outline-3">
|
||||
<h3 id="org7039191"><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-org4b0e3a0" class="outline-3">
|
||||
<h3 id="org4b0e3a0"><span class="section-number-3">2.4</span> Coding rules</h3>
|
||||
<div id="outline-container-orgb821999" class="outline-3">
|
||||
<h3 id="orgb821999"><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-orge7f55b2" class="outline-3">
|
||||
<h3 id="orge7f55b2"><span class="section-number-3">2.5</span> Design of the library</h3>
|
||||
<div id="outline-container-orgddfef2c" class="outline-3">
|
||||
<h3 id="orgddfef2c"><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-org8bc012a" class="outline-3">
|
||||
<h3 id="org8bc012a"><span class="section-number-3">2.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org1abc11c" class="outline-3">
|
||||
<h3 id="org1abc11c"><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-orgf289101" class="outline-3">
|
||||
<h3 id="orgf289101"><span class="section-number-3">2.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-orgc3fec82" class="outline-3">
|
||||
<h3 id="orgc3fec82"><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-orgc3f5973" class="outline-3">
|
||||
<h3 id="orgc3f5973"><span class="section-number-3">2.8</span> Global state</h3>
|
||||
<div id="outline-container-org51b7aeb" class="outline-3">
|
||||
<h3 id="org51b7aeb"><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="org63701cd">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org2d620a4">=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-org533b023" class="outline-3">
|
||||
<h3 id="org533b023"><span class="section-number-3">2.9</span> Headers</h3>
|
||||
<div id="outline-container-org393b3d0" class="outline-3">
|
||||
<h3 id="org393b3d0"><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
|
||||
@ -652,11 +652,11 @@ types contained inside the context. For example, a
|
||||
value in the <code>qmckl_numprec_struct</code> contained in the context.
|
||||
Because of these intricate dependencies, a private header is
|
||||
created, containing the <code>qmckl_numprec_struct</code>. This header is
|
||||
included in the private header which defines the type of the
|
||||
context. Headers for private types are suffixed by <code>_private_type.h</code>
|
||||
and headers for private functions, <code>_private_func.h</code>.
|
||||
Fortran interfaces should also be written in the <code>*_f_func.f90</code> file,
|
||||
and the types definitions should be written in the <code>*_f_type.f90</code> file.
|
||||
included in the private header file which defines the type of the
|
||||
context. Header files for private types are suffixed by <code>_private_type.h</code>
|
||||
and header files for private functions are suffixed by <code>_private_func.h</code>.
|
||||
Fortran interfaces should also be written in the <code>*fh_func.f90</code> file,
|
||||
and the types definitions should be written in the <code>*fh_type.f90</code> file.
|
||||
</p>
|
||||
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
@ -717,8 +717,8 @@ and the types definitions should be written in the <code>*_f_type.f90</code> fil
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org621edd0" class="outline-3">
|
||||
<h3 id="org621edd0"><span class="section-number-3">2.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-orge0b080f" class="outline-3">
|
||||
<h3 id="orge0b080f"><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="#org63701cd"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org2d620a4"><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-org11f1486" class="outline-3">
|
||||
<h3 id="org11f1486"><span class="section-number-3">2.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org0e15a06" class="outline-3">
|
||||
<h3 id="org0e15a06"><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="#org63701cd"><code>context</code></a> variable.
|
||||
the <a href="#org2d620a4"><code>context</code></a> variable.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga9f2334" class="outline-3">
|
||||
<h3 id="orga9f2334"><span class="section-number-3">2.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-orge6a5dd7" class="outline-3">
|
||||
<h3 id="orge6a5dd7"><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="#org63701cd"><code>context</code></a>
|
||||
functions will use the precision specified in the <a href="#org2d620a4"><code>context</code></a>
|
||||
variable.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2b64ef8" class="outline-3">
|
||||
<h3 id="org2b64ef8"><span class="section-number-3">2.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org0926b15" class="outline-3">
|
||||
<h3 id="org0926b15"><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: 2021-05-26 Wed 08:03</p>
|
||||
<p class="date">Created: 2021-05-26 Wed 09:42</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
158
qmckl_ao.html
158
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>
|
||||
<!-- 2021-05-26 Wed 08:03 -->
|
||||
<!-- 2021-05-26 Wed 09:42 -->
|
||||
<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="#org3fa2df7">1. Context</a>
|
||||
<li><a href="#orgbb47f92">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org110e4f1">1.1. Data structure</a></li>
|
||||
<li><a href="#org36c53e8">1.2. Access functions</a></li>
|
||||
<li><a href="#org080e90f">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org0e5a2bb">1.4. <span class="todo TODO">TODO</span> Fortran interfaces</a></li>
|
||||
<li><a href="#org211e55c">1.1. Data structure</a></li>
|
||||
<li><a href="#orga2cc257">1.2. Access functions</a></li>
|
||||
<li><a href="#orgf98376a">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org3e0a2c0">1.4. <span class="todo TODO">TODO</span> Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2203dac">2. Polynomial part</a>
|
||||
<li><a href="#orgbe47f74">2. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org989c326">2.1. Powers of \(x-X_i\)</a>
|
||||
<li><a href="#org7eda098">2.1. Powers of \(x-X_i\)</a>
|
||||
<ul>
|
||||
<li><a href="#org9c7e374">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org5f69c96">2.1.2. C Header</a></li>
|
||||
<li><a href="#org67c829f">2.1.3. Source</a></li>
|
||||
<li><a href="#orgaff90e2">2.1.4. C interface</a></li>
|
||||
<li><a href="#org500b06b">2.1.5. Fortran interface</a></li>
|
||||
<li><a href="#org5a27198">2.1.6. Test</a></li>
|
||||
<li><a href="#org6e89a3b">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org2d12318">2.1.2. C Header</a></li>
|
||||
<li><a href="#org62421ab">2.1.3. Source</a></li>
|
||||
<li><a href="#org67b9625">2.1.4. C interface</a></li>
|
||||
<li><a href="#org713c30b">2.1.5. Fortran interface</a></li>
|
||||
<li><a href="#org3e237fb">2.1.6. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgefd4391">2.2. Value, Gradient and Laplacian of a polynomial</a>
|
||||
<li><a href="#org1b4e3d8">2.2. Value, Gradient and Laplacian of a polynomial</a>
|
||||
<ul>
|
||||
<li><a href="#org41430ea">2.2.1. Requirements</a></li>
|
||||
<li><a href="#org39e5c14">2.2.2. C Header</a></li>
|
||||
<li><a href="#org06d2a1c">2.2.3. Source</a></li>
|
||||
<li><a href="#orgf647981">2.2.4. C interface</a></li>
|
||||
<li><a href="#orgd5f0280">2.2.5. Fortran interface</a></li>
|
||||
<li><a href="#orga2e17ab">2.2.6. Test</a></li>
|
||||
<li><a href="#org6e8c05d">2.2.1. Requirements</a></li>
|
||||
<li><a href="#org0eee2f9">2.2.2. C Header</a></li>
|
||||
<li><a href="#org29d637b">2.2.3. Source</a></li>
|
||||
<li><a href="#org4edf0db">2.2.4. C interface</a></li>
|
||||
<li><a href="#orgaa29edb">2.2.5. Fortran interface</a></li>
|
||||
<li><a href="#org1bc5b9a">2.2.6. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb9a759c">3. Radial part</a>
|
||||
<li><a href="#org28dbc19">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org45099e1">3.1. Gaussian basis functions</a></li>
|
||||
<li><a href="#orgd8a7f86">3.2. <span class="todo TODO">TODO</span> Slater basis functions</a></li>
|
||||
<li><a href="#org18ac37b">3.3. <span class="todo TODO">TODO</span> Radial functions on a grid</a></li>
|
||||
<li><a href="#org42d53f6">3.1. Gaussian basis functions</a></li>
|
||||
<li><a href="#org2999058">3.2. <span class="todo TODO">TODO</span> Slater basis functions</a></li>
|
||||
<li><a href="#org9942b67">3.3. <span class="todo TODO">TODO</span> Radial functions on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6f0b6d5">4. Combining radial and polynomial parts</a></li>
|
||||
<li><a href="#org886eb84">4. Combining radial and polynomial parts</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3fa2df7" class="outline-2">
|
||||
<h2 id="org3fa2df7"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgbb47f92" class="outline-2">
|
||||
<h2 id="orgbb47f92"><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:
|
||||
@ -503,8 +503,8 @@ coefficient = [ 0.006068, 0.045308, 0.202822, 0.503903, 0.383421,
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org110e4f1" class="outline-3">
|
||||
<h3 id="org110e4f1"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org211e55c" class="outline-3">
|
||||
<h3 id="org211e55c"><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> {
|
||||
@ -533,8 +533,8 @@ struct is then initialized and <code>provided == true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org36c53e8" class="outline-3">
|
||||
<h3 id="org36c53e8"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orga2cc257" class="outline-3">
|
||||
<h3 id="orga2cc257"><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
|
||||
@ -548,8 +548,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org080e90f" class="outline-3">
|
||||
<h3 id="org080e90f"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgf98376a" class="outline-3">
|
||||
<h3 id="orgf98376a"><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
|
||||
@ -572,17 +572,17 @@ called. When
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e5a2bb" class="outline-3">
|
||||
<h3 id="org0e5a2bb"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Fortran interfaces</h3>
|
||||
<div id="outline-container-org3e0a2c0" class="outline-3">
|
||||
<h3 id="org3e0a2c0"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Fortran interfaces</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2203dac" class="outline-2">
|
||||
<h2 id="org2203dac"><span class="section-number-2">2</span> Polynomial part</h2>
|
||||
<div id="outline-container-orgbe47f74" class="outline-2">
|
||||
<h2 id="orgbe47f74"><span class="section-number-2">2</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org989c326" class="outline-3">
|
||||
<h3 id="org989c326"><span class="section-number-3">2.1</span> Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org7eda098" class="outline-3">
|
||||
<h3 id="org7eda098"><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>
|
||||
@ -594,7 +594,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="orgb19db8c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org71f76d1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -652,8 +652,8 @@ the \(n\) points:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c7e374" class="outline-4">
|
||||
<h4 id="org9c7e374"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org6e89a3b" class="outline-4">
|
||||
<h4 id="org6e89a3b"><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>
|
||||
@ -666,8 +666,8 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5f69c96" class="outline-4">
|
||||
<h4 id="org5f69c96"><span class="section-number-4">2.1.2</span> C Header</h4>
|
||||
<div id="outline-container-org2d12318" class="outline-4">
|
||||
<h4 id="org2d12318"><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> (
|
||||
@ -682,8 +682,8 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org67c829f" class="outline-4">
|
||||
<h4 id="org67c829f"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org62421ab" class="outline-4">
|
||||
<h4 id="org62421ab"><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>
|
||||
@ -734,15 +734,15 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaff90e2" class="outline-4">
|
||||
<h4 id="orgaff90e2"><span class="section-number-4">2.1.4</span> C interface</h4>
|
||||
<div id="outline-container-org67b9625" class="outline-4">
|
||||
<h4 id="org67b9625"><span class="section-number-4">2.1.4</span> C interface</h4>
|
||||
</div>
|
||||
<div id="outline-container-org500b06b" class="outline-4">
|
||||
<h4 id="org500b06b"><span class="section-number-4">2.1.5</span> Fortran interface</h4>
|
||||
<div id="outline-container-org713c30b" class="outline-4">
|
||||
<h4 id="org713c30b"><span class="section-number-4">2.1.5</span> Fortran interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5a27198" class="outline-4">
|
||||
<h4 id="org5a27198"><span class="section-number-4">2.1.6</span> Test</h4>
|
||||
<div id="outline-container-org3e237fb" class="outline-4">
|
||||
<h4 id="org3e237fb"><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)
|
||||
@ -793,8 +793,8 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgefd4391" class="outline-3">
|
||||
<h3 id="orgefd4391"><span class="section-number-3">2.2</span> Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org1b4e3d8" class="outline-3">
|
||||
<h3 id="org1b4e3d8"><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 \(\mathbf{R}_i\)
|
||||
@ -839,7 +839,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org41b2385" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org57637ae" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -918,8 +918,8 @@ angular momentum up to <code>lmax</code>.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org41430ea" class="outline-4">
|
||||
<h4 id="org41430ea"><span class="section-number-4">2.2.1</span> Requirements</h4>
|
||||
<div id="outline-container-org6e8c05d" class="outline-4">
|
||||
<h4 id="org6e8c05d"><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>
|
||||
@ -944,8 +944,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org39e5c14" class="outline-4">
|
||||
<h4 id="org39e5c14"><span class="section-number-4">2.2.2</span> C Header</h4>
|
||||
<div id="outline-container-org0eee2f9" class="outline-4">
|
||||
<h4 id="org0eee2f9"><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> (
|
||||
@ -963,8 +963,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org06d2a1c" class="outline-4">
|
||||
<h4 id="org06d2a1c"><span class="section-number-4">2.2.3</span> Source</h4>
|
||||
<div id="outline-container-org29d637b" class="outline-4">
|
||||
<h4 id="org29d637b"><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>
|
||||
@ -1099,16 +1099,16 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf647981" class="outline-4">
|
||||
<h4 id="orgf647981"><span class="section-number-4">2.2.4</span> C interface</h4>
|
||||
<div id="outline-container-org4edf0db" class="outline-4">
|
||||
<h4 id="org4edf0db"><span class="section-number-4">2.2.4</span> C interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd5f0280" class="outline-4">
|
||||
<h4 id="orgd5f0280"><span class="section-number-4">2.2.5</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgaa29edb" class="outline-4">
|
||||
<h4 id="orgaa29edb"><span class="section-number-4">2.2.5</span> Fortran interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga2e17ab" class="outline-4">
|
||||
<h4 id="orga2e17ab"><span class="section-number-4">2.2.6</span> Test</h4>
|
||||
<div id="outline-container-org1bc5b9a" class="outline-4">
|
||||
<h4 id="org1bc5b9a"><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)
|
||||
@ -1213,12 +1213,12 @@ assert(0 == test_qmckl_ao_polynomial_vgl(context));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb9a759c" class="outline-2">
|
||||
<h2 id="orgb9a759c"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org28dbc19" class="outline-2">
|
||||
<h2 id="org28dbc19"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org45099e1" class="outline-3">
|
||||
<h3 id="org45099e1"><span class="section-number-3">3.1</span> Gaussian basis functions</h3>
|
||||
<div id="outline-container-org42d53f6" class="outline-3">
|
||||
<h3 id="org42d53f6"><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
|
||||
@ -1450,21 +1450,21 @@ Requirements
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd8a7f86" class="outline-3">
|
||||
<h3 id="orgd8a7f86"><span class="section-number-3">3.2</span> <span class="todo TODO">TODO</span> Slater basis functions</h3>
|
||||
<div id="outline-container-org2999058" class="outline-3">
|
||||
<h3 id="org2999058"><span class="section-number-3">3.2</span> <span class="todo TODO">TODO</span> Slater basis functions</h3>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org18ac37b" class="outline-3">
|
||||
<h3 id="org18ac37b"><span class="section-number-3">3.3</span> <span class="todo TODO">TODO</span> Radial functions on a grid</h3>
|
||||
<div id="outline-container-org9942b67" class="outline-3">
|
||||
<h3 id="org9942b67"><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-org6f0b6d5" class="outline-2">
|
||||
<h2 id="org6f0b6d5"><span class="section-number-2">4</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org886eb84" class="outline-2">
|
||||
<h2 id="org886eb84"><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: 2021-05-26 Wed 08:03</p>
|
||||
<p class="date">Created: 2021-05-26 Wed 09:42</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>
|
||||
<!-- 2021-05-26 Wed 08:03 -->
|
||||
<!-- 2021-05-26 Wed 09:42 -->
|
||||
<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="#org1f3bcfe">1. Context handling</a>
|
||||
<li><a href="#orga5c78aa">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orgaf9e304">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd5a4678">1.2. Creation</a></li>
|
||||
<li><a href="#orgb7e2aac">1.3. Locking</a></li>
|
||||
<li><a href="#orgcab2299">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org7c34e69">1.5. Destroy</a></li>
|
||||
<li><a href="#orge2b40ed">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb46e438">1.2. Creation</a></li>
|
||||
<li><a href="#org6fd65ca">1.3. Locking</a></li>
|
||||
<li><a href="#org88584c7">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org2db81d4">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1f3bcfe" class="outline-2">
|
||||
<h2 id="org1f3bcfe"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-orga5c78aa" class="outline-2">
|
||||
<h2 id="orga5c78aa"><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="org1df2d7d"><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="org5199b36"><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-orgaf9e304" class="outline-3">
|
||||
<h3 id="orgaf9e304"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orge2b40ed" class="outline-3">
|
||||
<h3 id="orge2b40ed"><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="#orgd5a4678">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org7c34e69">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#orgcab2299">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
<a href="#orgb46e438">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org2db81d4">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org88584c7">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-orgd5a4678" class="outline-3">
|
||||
<h3 id="orgd5a4678"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orgb46e438" class="outline-3">
|
||||
<h3 id="orgb46e438"><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.
|
||||
@ -425,6 +425,7 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
<ul class="org-ul">
|
||||
<li>Upon success, it returns a pointer to a new context with the <code>qmckl_context</code> type</li>
|
||||
<li>It returns <code>QMCKL_NULL_CONTEXT</code> upon failure to allocate the internal data structure</li>
|
||||
<li>A new context always has all its members initialized with a NULL value</li>
|
||||
</ul>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -468,8 +469,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
ctx->numprec.range = QMCKL_DEFAULT_RANGE;
|
||||
|
||||
ctx->ao_basis.uninitialized = (1 << 10) - 1;
|
||||
ctx->nucleus.uninitialized = (1 << 3) - 1;
|
||||
ctx->electron.uninitialized = (1 << 2) - 1;
|
||||
ctx->nucleus.uninitialized = (1 << 4) - 1;
|
||||
ctx->electron.uninitialized = (1 << 3) - 1;
|
||||
|
||||
/* <span style="color: #b22222;">Allocate qmckl_memory_struct </span>*/
|
||||
{
|
||||
@ -492,8 +493,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb7e2aac" class="outline-3">
|
||||
<h3 id="orgb7e2aac"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org6fd65ca" class="outline-3">
|
||||
<h3 id="org6fd65ca"><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
|
||||
@ -538,8 +539,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcab2299" class="outline-3">
|
||||
<h3 id="orgcab2299"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org88584c7" class="outline-3">
|
||||
<h3 id="org88584c7"><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
|
||||
@ -587,8 +588,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org7c34e69" class="outline-3">
|
||||
<h3 id="org7c34e69"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org2db81d4" class="outline-3">
|
||||
<h3 id="org2db81d4"><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.
|
||||
@ -642,7 +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: 2021-05-26 Wed 08:03</p>
|
||||
<p class="date">Created: 2021-05-26 Wed 09:42</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>
|
||||
<!-- 2021-05-26 Wed 08:03 -->
|
||||
<!-- 2021-05-26 Wed 09:42 -->
|
||||
<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>
|
||||
@ -333,26 +333,38 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org75dd2de">1. Squared distance</a>
|
||||
<li><a href="#orgeffdaa1">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org94062bc">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org9562d52">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org32641a0">1.1.1. Requirements</a></li>
|
||||
<li><a href="#orgcc44315">1.1.2. C header</a></li>
|
||||
<li><a href="#orgec6c751">1.1.3. Source</a></li>
|
||||
<li><a href="#orgfd6a48a">1.1.4. Performance</a></li>
|
||||
<li><a href="#orge24cbd0">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org95dac18">1.1.2. C header</a></li>
|
||||
<li><a href="#org06a9225">1.1.3. Source</a></li>
|
||||
<li><a href="#orgad888f6">1.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1136d4f">2. Distance</a>
|
||||
<li><a href="#org47608a6">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgc5dd9b9">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orgf2d67ab">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgbddd0e8">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org4f01c97">2.1.2. C header</a></li>
|
||||
<li><a href="#orgfca50b2">2.1.3. Source</a></li>
|
||||
<li><a href="#org4d79110">2.1.4. Performance</a></li>
|
||||
<li><a href="#org4ca468a">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org9c3ca4d">2.1.2. C header</a></li>
|
||||
<li><a href="#orgad4212a">2.1.3. Source</a></li>
|
||||
<li><a href="#org85d1eb9">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga0491bc">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org4a7b27b">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org940c0f4">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org2b5ed35">3.1.2. C header</a></li>
|
||||
<li><a href="#org881062c">3.1.3. Source</a></li>
|
||||
<li><a href="#orgd5f887c">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -361,12 +373,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org75dd2de" class="outline-2">
|
||||
<h2 id="org75dd2de"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-orgeffdaa1" class="outline-2">
|
||||
<h2 id="orgeffdaa1"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org94062bc" class="outline-3">
|
||||
<h3 id="org94062bc"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org9562d52" class="outline-3">
|
||||
<h3 id="org9562d52"><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
|
||||
@ -379,7 +391,7 @@ between all pairs of points in two sets, one point within each set:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orge55dbee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5e343db" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -472,8 +484,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org32641a0" class="outline-4">
|
||||
<h4 id="org32641a0"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orge24cbd0" class="outline-4">
|
||||
<h4 id="orge24cbd0"><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>
|
||||
@ -491,11 +503,11 @@ between all pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcc44315" class="outline-4">
|
||||
<h4 id="orgcc44315"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-org95dac18" class="outline-4">
|
||||
<h4 id="org95dac18"><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</span> (
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span> (
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span> <span style="color: #a0522d;">transa</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span> <span style="color: #a0522d;">transb</span>,
|
||||
@ -512,8 +524,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgec6c751" class="outline-4">
|
||||
<h4 id="orgec6c751"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-org06a9225" class="outline-4">
|
||||
<h4 id="org06a9225"><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>
|
||||
@ -648,8 +660,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfd6a48a" class="outline-4">
|
||||
<h4 id="orgfd6a48a"><span class="section-number-4">1.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgad888f6" class="outline-4">
|
||||
<h4 id="orgad888f6"><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
|
||||
@ -659,12 +671,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org1136d4f" class="outline-2">
|
||||
<h2 id="org1136d4f"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org47608a6" class="outline-2">
|
||||
<h2 id="org47608a6"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgc5dd9b9" class="outline-3">
|
||||
<h3 id="orgc5dd9b9"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-orgf2d67ab" class="outline-3">
|
||||
<h3 id="orgf2d67ab"><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
|
||||
@ -682,7 +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="orgfe9f754" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3d8b6f1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -775,8 +787,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbddd0e8" class="outline-4">
|
||||
<h4 id="orgbddd0e8"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org4ca468a" class="outline-4">
|
||||
<h4 id="org4ca468a"><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>
|
||||
@ -794,11 +806,11 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4f01c97" class="outline-4">
|
||||
<h4 id="org4f01c97"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org9c3ca4d" class="outline-4">
|
||||
<h4 id="org9c3ca4d"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span> (
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span> <span style="color: #a0522d;">transa</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span> <span style="color: #a0522d;">transb</span>,
|
||||
@ -815,8 +827,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfca50b2" class="outline-4">
|
||||
<h4 id="orgfca50b2"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgad4212a" class="outline-4">
|
||||
<h4 id="orgad4212a"><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>
|
||||
@ -876,6 +888,7 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
! <span style="color: #b22222;">check for LDA</span>
|
||||
<span style="color: #a020f0;">if</span> (<span style="color: #a020f0;">iand</span>(transab,1) == 0 <span style="color: #a020f0;">.and.</span> LDA < 3) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_7
|
||||
<span style="color: #a020f0;">return</span>
|
||||
@ -896,6 +909,33 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
! <span style="color: #b22222;">check for LDB</span>
|
||||
<span style="color: #a020f0;">if</span> (<span style="color: #a020f0;">iand</span>(transab,1) == 0 <span style="color: #a020f0;">.and.</span> LDB < 3) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_9
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (<span style="color: #a020f0;">iand</span>(transab,1) == 1 <span style="color: #a020f0;">.and.</span> LDB < n) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_9
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (<span style="color: #a020f0;">iand</span>(transab,2) == 0 <span style="color: #a020f0;">.and.</span> LDB < 3) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_9
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (<span style="color: #a020f0;">iand</span>(transab,2) == 2 <span style="color: #a020f0;">.and.</span> LDB < n) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_9
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
! <span style="color: #b22222;">check for LDC</span>
|
||||
<span style="color: #a020f0;">if</span> (LDC < m) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_11
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
|
||||
<span style="color: #a020f0;">select case</span> (transab)
|
||||
|
||||
@ -955,8 +995,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4d79110" class="outline-4">
|
||||
<h4 id="org4d79110"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org85d1eb9" class="outline-4">
|
||||
<h4 id="org85d1eb9"><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.
|
||||
@ -965,10 +1005,356 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga0491bc" class="outline-2">
|
||||
<h2 id="orga0491bc"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org4a7b27b" class="outline-3">
|
||||
<h3 id="org4a7b27b"><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
|
||||
pairs of points in two sets, one point within each set:
|
||||
</p>
|
||||
|
||||
<p>
|
||||
\[
|
||||
C_{ij} = \left( 1 - \exp{-\kappa C_{ij}}\right)/\kappa
|
||||
\]
|
||||
</p>
|
||||
|
||||
<p>
|
||||
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="org1c737f0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
<col class="org-left" />
|
||||
|
||||
<col class="org-left" />
|
||||
|
||||
<col class="org-left" />
|
||||
|
||||
<col class="org-left" />
|
||||
</colgroup>
|
||||
<tbody>
|
||||
<tr>
|
||||
<td class="org-left">qmckl<sub>context</sub></td>
|
||||
<td class="org-left">context</td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Global state</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">char</td>
|
||||
<td class="org-left">transa</td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Array <code>A</code> is <code>'N'</code>: Normal, <code>'T'</code>: Transposed</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">char</td>
|
||||
<td class="org-left">transb</td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Array <code>B</code> is <code>'N'</code>: Normal, <code>'T'</code>: Transposed</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">m</td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of points in the first set</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">n</td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of points in the second set</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">double</td>
|
||||
<td class="org-left">A[][lda]</td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Array containing the \(m \times 3\) matrix \(A\)</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">lda</td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Leading dimension of array <code>A</code></td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">double</td>
|
||||
<td class="org-left">B[][ldb]</td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Array containing the \(n \times 3\) matrix \(B\)</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">ldb</td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Leading dimension of array <code>B</code></td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">double</td>
|
||||
<td class="org-left">C[n][ldc]</td>
|
||||
<td class="org-left">out</td>
|
||||
<td class="org-left">Array containing the \(m \times n\) matrix \(C\)</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">ldc</td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Leading dimension of array <code>C</code></td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">double</td>
|
||||
<td class="org-left">rescale<sub>factor</sub><sub>kappa</sub></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Factor for calculating rescaled distances</td>
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org940c0f4" class="outline-4">
|
||||
<h4 id="org940c0f4"><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>
|
||||
<li><code>m > 0</code></li>
|
||||
<li><code>n > 0</code></li>
|
||||
<li><code>lda >= 3</code> if <code>transa == 'N'</code></li>
|
||||
<li><code>lda >= m</code> if <code>transa == 'T'</code></li>
|
||||
<li><code>ldb >= 3</code> if <code>transb == 'N'</code></li>
|
||||
<li><code>ldb >= n</code> if <code>transb == 'T'</code></li>
|
||||
<li><code>ldc >= m</code></li>
|
||||
<li><code>A</code> is allocated with at least \(3 \times m \times 8\) bytes</li>
|
||||
<li><code>B</code> is allocated with at least \(3 \times n \times 8\) bytes</li>
|
||||
<li><code>C</code> is allocated with at least \(m \times n \times 8\) bytes</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2b5ed35" class="outline-4">
|
||||
<h4 id="org2b5ed35"><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> (
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span> <span style="color: #a0522d;">transa</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span> <span style="color: #a0522d;">transb</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">m</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">n</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">A</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">lda</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">B</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ldb</span>,
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">C</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ldc</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">rescale_factor_kappa</span> );
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org881062c" class="outline-4">
|
||||
<h4 id="org881062c"><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>
|
||||
A, LDA, B, LDB, C, LDC, rescale_factor_kappa) <span style="color: #a020f0;">&</span>
|
||||
<span style="color: #a020f0;">result</span>(info)
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span>(qmckl_context) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
|
||||
<span style="color: #228b22;">character</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> transa, transb</span>
|
||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> m, n</span>
|
||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> lda</span>
|
||||
<span style="color: #228b22;">real</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> A(lda,*)</span>
|
||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ldb</span>
|
||||
<span style="color: #228b22;">real</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> B(ldb,*)</span>
|
||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ldc</span>
|
||||
<span style="color: #228b22;">real</span>*8 , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> C(ldc,*)</span>
|
||||
<span style="color: #228b22;">real</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rescale_factor_kappa</span>
|
||||
|
||||
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i,j</span>
|
||||
<span style="color: #228b22;">real</span>*8 ::<span style="color: #a0522d;"> x, y, z, dist, rescale_factor_kappa_inv</span>
|
||||
<span style="color: #228b22;">integer</span> ::<span style="color: #a0522d;"> transab</span>
|
||||
|
||||
rescale_factor_kappa_inv = 1.0d0/rescale_factor_kappa;
|
||||
|
||||
info = QMCKL_SUCCESS
|
||||
|
||||
<span style="color: #a020f0;">if</span> (context == QMCKL_NULL_CONTEXT) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_CONTEXT
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (m <= 0_8) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_4
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (n <= 0_8) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_5
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (transa == <span style="color: #8b2252;">'N'</span> <span style="color: #a020f0;">.or.</span> transa == <span style="color: #8b2252;">'n'</span>) <span style="color: #a020f0;">then</span>
|
||||
transab = 0
|
||||
<span style="color: #a020f0;">else if</span> (transa == <span style="color: #8b2252;">'T'</span> <span style="color: #a020f0;">.or.</span> transa == <span style="color: #8b2252;">'t'</span>) <span style="color: #a020f0;">then</span>
|
||||
transab = 1
|
||||
<span style="color: #a020f0;">else</span>
|
||||
transab = -100
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (transb == <span style="color: #8b2252;">'N'</span> <span style="color: #a020f0;">.or.</span> transb == <span style="color: #8b2252;">'n'</span>) <span style="color: #a020f0;">then</span>
|
||||
<span style="color: #a020f0;">continue</span>
|
||||
<span style="color: #a020f0;">else if</span> (transa == <span style="color: #8b2252;">'T'</span> <span style="color: #a020f0;">.or.</span> transa == <span style="color: #8b2252;">'t'</span>) <span style="color: #a020f0;">then</span>
|
||||
transab = transab + 2
|
||||
<span style="color: #a020f0;">else</span>
|
||||
transab = -100
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
! <span style="color: #b22222;">check for LDA</span>
|
||||
<span style="color: #a020f0;">if</span> (transab < 0) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_1
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (<span style="color: #a020f0;">iand</span>(transab,1) == 0 <span style="color: #a020f0;">.and.</span> LDA < 3) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_7
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (<span style="color: #a020f0;">iand</span>(transab,1) == 1 <span style="color: #a020f0;">.and.</span> LDA < m) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_7
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (<span style="color: #a020f0;">iand</span>(transab,2) == 0 <span style="color: #a020f0;">.and.</span> LDA < 3) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_7
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (<span style="color: #a020f0;">iand</span>(transab,2) == 2 <span style="color: #a020f0;">.and.</span> LDA < m) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_7
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
! <span style="color: #b22222;">check for LDB</span>
|
||||
<span style="color: #a020f0;">if</span> (<span style="color: #a020f0;">iand</span>(transab,1) == 0 <span style="color: #a020f0;">.and.</span> LDB < 3) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_9
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (<span style="color: #a020f0;">iand</span>(transab,1) == 1 <span style="color: #a020f0;">.and.</span> LDB < n) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_9
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (<span style="color: #a020f0;">iand</span>(transab,2) == 0 <span style="color: #a020f0;">.and.</span> LDB < 3) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_9
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (<span style="color: #a020f0;">iand</span>(transab,2) == 2 <span style="color: #a020f0;">.and.</span> LDB < n) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_9
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
! <span style="color: #b22222;">check for LDC</span>
|
||||
<span style="color: #a020f0;">if</span> (LDC < m) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_11
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
|
||||
<span style="color: #a020f0;">select case</span> (transab)
|
||||
|
||||
<span style="color: #a020f0;">case</span>(0)
|
||||
|
||||
<span style="color: #a020f0;">do</span> j=1,n
|
||||
<span style="color: #a020f0;">do</span> i=1,m
|
||||
x = A(1,i) - B(1,j)
|
||||
y = A(2,i) - B(2,j)
|
||||
z = A(3,i) - B(3,j)
|
||||
dist = dsqrt(x*x + y*y + z*z)
|
||||
C(i,j) = (1.0d0 - dexp(-rescale_factor_kappa * dist)) * rescale_factor_kappa_inv
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
|
||||
<span style="color: #a020f0;">case</span>(1)
|
||||
|
||||
<span style="color: #a020f0;">do</span> j=1,n
|
||||
<span style="color: #a020f0;">do</span> i=1,m
|
||||
x = A(i,1) - B(1,j)
|
||||
y = A(i,2) - B(2,j)
|
||||
z = A(i,3) - B(3,j)
|
||||
dist = dsqrt(x*x + y*y + z*z)
|
||||
C(i,j) = (1.0d0 - dexp(-rescale_factor_kappa * dist)) * rescale_factor_kappa_inv
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
|
||||
<span style="color: #a020f0;">case</span>(2)
|
||||
|
||||
<span style="color: #a020f0;">do</span> j=1,n
|
||||
<span style="color: #a020f0;">do</span> i=1,m
|
||||
x = A(1,i) - B(j,1)
|
||||
y = A(2,i) - B(j,2)
|
||||
z = A(3,i) - B(j,3)
|
||||
dist = dsqrt(x*x + y*y + z*z)
|
||||
C(i,j) = (1.0d0 - dexp(-rescale_factor_kappa * dist)) * rescale_factor_kappa_inv
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
|
||||
<span style="color: #a020f0;">case</span>(3)
|
||||
|
||||
<span style="color: #a020f0;">do</span> j=1,n
|
||||
<span style="color: #a020f0;">do</span> i=1,m
|
||||
x = A(i,1) - B(j,1)
|
||||
y = A(i,2) - B(j,2)
|
||||
z = A(i,3) - B(j,3)
|
||||
dist = dsqrt(x*x + y*y + z*z)
|
||||
C(i,j) = (1.0d0 - dexp(-rescale_factor_kappa * dist)) * rescale_factor_kappa_inv
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
|
||||
<span style="color: #a020f0;">end select</span>
|
||||
|
||||
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_distance_rescaled_f</span>
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd5f887c" class="outline-4">
|
||||
<h4 id="orgd5f887c"><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.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-05-26 Wed 08:03</p>
|
||||
<p class="date">Created: 2021-05-26 Wed 09:42</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>
|
||||
<!-- 2021-05-26 Wed 08:03 -->
|
||||
<!-- 2021-05-26 Wed 09:42 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
@ -311,34 +311,49 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgde95466">1. Context</a>
|
||||
<li><a href="#org6888be3">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org121c1a1">1.1. Data structure</a></li>
|
||||
<li><a href="#orga724ce3">1.2. Access functions</a>
|
||||
<li><a href="#org7272fb1">1.1. Data structure</a></li>
|
||||
<li><a href="#org208f9d6">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org52a73f2">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org4d343d0">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#orgba335f7">1.2.3. Electron coordinates</a></li>
|
||||
<li><a href="#org650e8cd">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org3b9e26e">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#orgbababd3">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#orgcdf0a0a">1.2.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org431e419">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orge54c695">1.4. Test</a></li>
|
||||
<li><a href="#orgd5417a6">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgec74f37">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd5bf04c">2. Computation</a>
|
||||
<li><a href="#org88686a7">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org41f92cb">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orgb5fc938">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org8a5acfd">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd074c86">2.1.2. Compute</a></li>
|
||||
<li><a href="#org6fb842b">2.1.3. Test</a></li>
|
||||
<li><a href="#orgf1bda1a">2.1.1. Get</a></li>
|
||||
<li><a href="#org1207487">2.1.2. Compute</a></li>
|
||||
<li><a href="#org5efd036">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org595d37d">2.2. Electron-nucleus distances</a>
|
||||
<li><a href="#org41dd312">2.2. Electron-electron rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgd3cdad2">2.2.1. Get</a></li>
|
||||
<li><a href="#org007027e">2.2.2. Compute</a></li>
|
||||
<li><a href="#org2e2f500">2.2.3. Test</a></li>
|
||||
<li><a href="#org902e18f">2.2.1. Get</a></li>
|
||||
<li><a href="#orgc59724a">2.2.2. Compute</a></li>
|
||||
<li><a href="#org0a169cb">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orged03ec3">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org274cedf">2.3.1. Get</a></li>
|
||||
<li><a href="#org4a1ac9a">2.3.2. Compute</a></li>
|
||||
<li><a href="#org2939c8b">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org73c06ea">2.4. Electron-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org949cfde">2.4.1. Get</a></li>
|
||||
<li><a href="#orgbfa2f41">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgb964b60">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -347,8 +362,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgde95466" class="outline-2">
|
||||
<h2 id="orgde95466"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org6888be3" class="outline-2">
|
||||
<h2 id="org6888be3"><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:
|
||||
@ -395,6 +410,18 @@ The following data stored in the context:
|
||||
<td class="org-left">Number of walkers</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>rescale_factor_kappa_ee</code></td>
|
||||
<td class="org-left">double</td>
|
||||
<td class="org-left">The distance scaling factor</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>rescale_factor_kappa_en</code></td>
|
||||
<td class="org-left">double</td>
|
||||
<td class="org-left">The distance scaling factor</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>provided</code></td>
|
||||
<td class="org-left">bool</td>
|
||||
@ -442,12 +469,36 @@ The following data stored in the context:
|
||||
<td class="org-left">uint64<sub>t</sub></td>
|
||||
<td class="org-left">Last modification date of the electron-electron distances</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>ee_distance_rescaled</code></td>
|
||||
<td class="org-left">double[walk<sub>num</sub>][num][num]</td>
|
||||
<td class="org-left">Electron-electron distances</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>ee_distance_rescaled_date</code></td>
|
||||
<td class="org-left">uint64<sub>t</sub></td>
|
||||
<td class="org-left">Last modification date of the electron-electron distances</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>en_distance_rescaled</code></td>
|
||||
<td class="org-left">double[walk<sub>num</sub>][nucl<sub>num</sub>][num]</td>
|
||||
<td class="org-left">Electron-nucleus distances</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>en_distance_rescaled_date</code></td>
|
||||
<td class="org-left">uint64<sub>t</sub></td>
|
||||
<td class="org-left">Last modification date of the electron-electron distances</td>
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org121c1a1" class="outline-3">
|
||||
<h3 id="org121c1a1"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org7272fb1" class="outline-3">
|
||||
<h3 id="org7272fb1"><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> {
|
||||
@ -455,13 +506,19 @@ The following data stored in the context:
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">up_num</span>;
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">down_num</span>;
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">walk_num</span>;
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">rescale_factor_kappa_ee</span>;
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">rescale_factor_kappa_en</span>;
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">coord_new_date</span>;
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ee_distance_date</span>;
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">en_distance_date</span>;
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ee_distance_rescaled_date</span>;
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">en_distance_rescaled_date</span>;
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coord_new</span>;
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coord_old</span>;
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ee_distance</span>;
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">en_distance</span>;
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ee_distance_rescaled</span>;
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">en_distance_rescaled</span>;
|
||||
<span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">uninitialized</span>;
|
||||
<span style="color: #228b22;">bool</span> <span style="color: #a0522d;">provided</span>;
|
||||
} <span style="color: #228b22;">qmckl_electron_struct</span>;
|
||||
@ -487,8 +544,8 @@ following function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga724ce3" class="outline-3">
|
||||
<h3 id="orga724ce3"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org208f9d6" class="outline-3">
|
||||
<h3 id="org208f9d6"><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
|
||||
@ -500,12 +557,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org52a73f2" class="outline-4">
|
||||
<h4 id="org52a73f2"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org650e8cd" class="outline-4">
|
||||
<h4 id="org650e8cd"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4d343d0" class="outline-4">
|
||||
<h4 id="org4d343d0"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org3b9e26e" class="outline-4">
|
||||
<h4 id="org3b9e26e"><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
|
||||
@ -514,9 +571,13 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgba335f7" class="outline-4">
|
||||
<h4 id="orgba335f7"><span class="section-number-4">1.2.3</span> Electron coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-2-3">
|
||||
<div id="outline-container-orgbababd3" class="outline-4">
|
||||
<h4 id="orgbababd3"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcdf0a0a" class="outline-4">
|
||||
<h4 id="orgcdf0a0a"><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
|
||||
to point on a memory block of size <code>3 * elec_num * walk_num</code>.
|
||||
@ -559,8 +620,8 @@ The order of the indices is:
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org431e419" class="outline-3">
|
||||
<h3 id="org431e419"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgd5417a6" class="outline-3">
|
||||
<h3 id="orgd5417a6"><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
|
||||
@ -571,6 +632,7 @@ both allocated.
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_electron_num</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">up_num</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">down_num</span>);
|
||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_kappa</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;">rescale_factor_kappa_ee</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">rescale_factor_kappa_en</span>);
|
||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_electron_walk_num</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">walk_num</span>);
|
||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_electron_coord</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span> <span style="color: #a0522d;">transp</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coord</span>);
|
||||
</pre>
|
||||
@ -581,6 +643,14 @@ To set the number of electrons, we give the number of up-spin and
|
||||
down-spin electrons to the context and we set the number of walkers.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
The following function sets the number of walkers.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
Next we set the rescale parameter for the rescaled distance metric.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
The following function sets the electron coordinates of all the
|
||||
walkers. When this is done, the pointers to the old and new sets
|
||||
@ -596,8 +666,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge54c695" class="outline-3">
|
||||
<h3 id="orge54c695"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgec74f37" class="outline-3">
|
||||
<h3 id="orgec74f37"><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>*/
|
||||
@ -605,11 +675,14 @@ in the context.
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">elec_num</span> = chbrclf_elec_num;
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">elec_up_num</span> = chbrclf_elec_up_num;
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">elec_dn_num</span> = chbrclf_elec_dn_num;
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">rescale_factor_kappa_ee</span> = 1.0; // <span style="color: #b22222;">TODO Get rescale_factor_kappa_ee from chbrclf</span>
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">rescale_factor_kappa_en</span> = 1.0; // <span style="color: #b22222;">TODO Get rescale_factor_kappa_en from chbrclf</span>
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">elec_coord</span> = &(chbrclf_elec_coord[0][0][0]);
|
||||
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucl_num</span> = chbrclf_nucl_num;
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">charge</span> = chbrclf_charge;
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucl_coord</span> = &(chbrclf_nucl_coord[0][0]);
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">nucl_rescale_factor_kappa</span> = 1.0; // <span style="color: #b22222;">TODO Change get rescale_factor_kappa from chbrclf example</span>
|
||||
|
||||
/* <span style="color: #b22222;">--- </span>*/
|
||||
|
||||
@ -644,6 +717,26 @@ rc = qmckl_get_electron_num (context, &n);
|
||||
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
||||
<span style="color: #0000ff;">assert</span>(n == elec_num);
|
||||
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">k_ee</span>;
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">k_en</span>;
|
||||
rc = qmckl_get_kappa_ee (context, &k_ee);
|
||||
<span style="color: #0000ff;">assert</span>(rc == QMCKL_NOT_PROVIDED);
|
||||
|
||||
rc = qmckl_get_kappa_en (context, &k_en);
|
||||
<span style="color: #0000ff;">assert</span>(rc == QMCKL_NOT_PROVIDED);
|
||||
|
||||
rc = qmckl_set_kappa (context, rescale_factor_kappa_ee, rescale_factor_kappa_en);
|
||||
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
||||
assert(!qmckl_electron_provided(context));
|
||||
|
||||
rc = qmckl_get_kappa_ee (context, &k_ee);
|
||||
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
||||
<span style="color: #0000ff;">assert</span>(k_ee == rescale_factor_kappa_ee);
|
||||
|
||||
rc = qmckl_get_kappa_en (context, &k_en);
|
||||
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
||||
<span style="color: #0000ff;">assert</span>(k_en == rescale_factor_kappa_en);
|
||||
|
||||
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">w</span>;
|
||||
rc = qmckl_get_electron_walk_num (context, &w);
|
||||
@ -676,8 +769,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd5bf04c" class="outline-2">
|
||||
<h2 id="orgd5bf04c"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org88686a7" class="outline-2">
|
||||
<h2 id="org88686a7"><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
|
||||
@ -690,12 +783,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org41f92cb" class="outline-3">
|
||||
<h3 id="org41f92cb"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orgb5fc938" class="outline-3">
|
||||
<h3 id="orgb5fc938"><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-org8a5acfd" class="outline-4">
|
||||
<h4 id="org8a5acfd"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgf1bda1a" class="outline-4">
|
||||
<h4 id="orgf1bda1a"><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>);
|
||||
@ -704,10 +797,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd074c86" class="outline-4">
|
||||
<h4 id="orgd074c86"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org1207487" class="outline-4">
|
||||
<h4 id="org1207487"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgee01449" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb41f401" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -803,8 +896,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6fb842b" class="outline-4">
|
||||
<h4 id="org6fb842b"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org5efd036" class="outline-4">
|
||||
<h4 id="org5efd036"><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>));
|
||||
@ -838,24 +931,182 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org595d37d" class="outline-3">
|
||||
<h3 id="org595d37d"><span class="section-number-3">2.2</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org41dd312" class="outline-3">
|
||||
<h3 id="org41dd312"><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-orgd3cdad2" class="outline-4">
|
||||
<h4 id="orgd3cdad2"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org902e18f" class="outline-4">
|
||||
<h4 id="org902e18f"><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>);
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc59724a" class="outline-4">
|
||||
<h4 id="orgc59724a"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orge310237" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
<col class="org-left" />
|
||||
|
||||
<col class="org-left" />
|
||||
|
||||
<col class="org-left" />
|
||||
|
||||
<col class="org-left" />
|
||||
</colgroup>
|
||||
<tbody>
|
||||
<tr>
|
||||
<td class="org-left">qmckl<sub>context</sub></td>
|
||||
<td class="org-left">context</td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Global state</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">elec<sub>num</sub></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of electrons</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">double</td>
|
||||
<td class="org-left">rescale<sub>factor</sub><sub>kappa</sub><sub>ee</sub></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Factor to rescale ee distances</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">walk<sub>num</sub></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of walkers</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">double</td>
|
||||
<td class="org-left">coord[walk<sub>num</sub>][3][elec<sub>num</sub>]</td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Electron coordinates</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">double</td>
|
||||
<td class="org-left">ee<sub>distance</sub>[walk<sub>num</sub>][elec<sub>num</sub>][elec<sub>num</sub>]</td>
|
||||
<td class="org-left">out</td>
|
||||
<td class="org-left">Electron-electron distances</td>
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_compute_ee_distance_rescaled_f(context, elec_num, rescale_factor_kappa_ee, walk_num, </span><span style="color: #a020f0;">&</span>
|
||||
coord, ee_distance_rescaled) <span style="color: #a020f0;">&</span>
|
||||
<span style="color: #a020f0;">result</span>(info)
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span>(qmckl_context), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
|
||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> elec_num</span>
|
||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rescale_factor_kappa_ee</span>
|
||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> walk_num</span>
|
||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coord(elec_num,3,walk_num)</span>
|
||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> ee_distance_rescaled(elec_num,elec_num,walk_num)</span>
|
||||
|
||||
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> k</span>
|
||||
|
||||
info = QMCKL_SUCCESS
|
||||
|
||||
<span style="color: #a020f0;">if</span> (context == QMCKL_NULL_CONTEXT) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_CONTEXT
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (elec_num <= 0) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_2
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (walk_num <= 0) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_3
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">do</span> k=1,walk_num
|
||||
info = qmckl_distance_rescaled(context, <span style="color: #8b2252;">'T'</span>, <span style="color: #8b2252;">'T'</span>, elec_num, elec_num, <span style="color: #a020f0;">&</span>
|
||||
coord(1,1,k), elec_num, <span style="color: #a020f0;">&</span>
|
||||
coord(1,1,k), elec_num, <span style="color: #a020f0;">&</span>
|
||||
ee_distance_rescaled(1,1,k), elec_num, rescale_factor_kappa_ee)
|
||||
<span style="color: #a020f0;">if</span> (info /= QMCKL_SUCCESS) <span style="color: #a020f0;">then</span>
|
||||
<span style="color: #a020f0;">exit</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
|
||||
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_ee_distance_rescaled_f</span>
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a169cb" class="outline-4">
|
||||
<h4 id="org0a169cb"><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>));
|
||||
|
||||
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_distance_rescaled</span>[walk_num * elec_num * elec_num];
|
||||
rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance);
|
||||
|
||||
// <span style="color: #b22222;">TODO: Get exact values</span>
|
||||
//// <span style="color: #b22222;">(e1,e2,w)</span>
|
||||
//// <span style="color: #b22222;">(0,0,0) == 0.</span>
|
||||
//<span style="color: #b22222;">assert(ee_distance[0] == 0.);</span>
|
||||
//
|
||||
//// <span style="color: #b22222;">(1,0,0) == (0,1,0)</span>
|
||||
//<span style="color: #b22222;">assert(ee_distance[1] == ee_distance[elec_num]);</span>
|
||||
//
|
||||
//// <span style="color: #b22222;">value of (1,0,0)</span>
|
||||
//<span style="color: #b22222;">assert(fabs(ee_distance[1]-7.152322512964209) < 1.e-12);</span>
|
||||
//
|
||||
//// <span style="color: #b22222;">(0,0,1) == 0.</span>
|
||||
//<span style="color: #b22222;">assert(ee_distance[elec_num*elec_num] == 0.);</span>
|
||||
//
|
||||
//// <span style="color: #b22222;">(1,0,1) == (0,1,1)</span>
|
||||
//<span style="color: #b22222;">assert(ee_distance[elec_num*elec_num+1] == ee_distance[elec_num*elec_num+elec_num]);</span>
|
||||
//
|
||||
//// <span style="color: #b22222;">value of (1,0,1)</span>
|
||||
//<span style="color: #b22222;">assert(fabs(ee_distance[elec_num*elec_num+1]-6.5517646321055665) < 1.e-12);</span>
|
||||
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged03ec3" class="outline-3">
|
||||
<h3 id="orged03ec3"><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-org274cedf" class="outline-4">
|
||||
<h4 id="org274cedf"><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>);
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org007027e" class="outline-4">
|
||||
<h4 id="org007027e"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgac8c698" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<div id="outline-container-org4a1ac9a" class="outline-4">
|
||||
<h4 id="org4a1ac9a"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org0a97a7d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -972,9 +1223,9 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2e2f500" class="outline-4">
|
||||
<h4 id="org2e2f500"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div id="outline-container-org2939c8b" class="outline-4">
|
||||
<h4 id="org2939c8b"><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">
|
||||
assert(!qmckl_nucleus_provided(context));
|
||||
@ -983,6 +1234,9 @@ assert(!qmckl_nucleus_provided(context));
|
||||
rc = qmckl_set_nucleus_num (context, nucl_num);
|
||||
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_set_nucleus_kappa (context, nucl_rescale_factor_kappa);
|
||||
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_set_nucleus_charge (context, charge);
|
||||
<span style="color: #0000ff;">assert</span> (rc == QMCKL_SUCCESS);
|
||||
|
||||
@ -1015,6 +1269,207 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
// <span style="color: #b22222;">(2,1,2)</span>
|
||||
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">en_distance</span>[1][0][1] - 3.1804527583077356) < 1.e-12);
|
||||
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org73c06ea" class="outline-3">
|
||||
<h3 id="org73c06ea"><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-org949cfde" class="outline-4">
|
||||
<h4 id="org949cfde"><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>);
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbfa2f41" class="outline-4">
|
||||
<h4 id="orgbfa2f41"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="orge9a7a99" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
<col class="org-left" />
|
||||
|
||||
<col class="org-left" />
|
||||
|
||||
<col class="org-left" />
|
||||
|
||||
<col class="org-left" />
|
||||
</colgroup>
|
||||
<tbody>
|
||||
<tr>
|
||||
<td class="org-left">qmckl<sub>context</sub></td>
|
||||
<td class="org-left">context</td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Global state</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">elec<sub>num</sub></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of electrons</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">nucl<sub>num</sub></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of nuclei</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">double</td>
|
||||
<td class="org-left">rescale<sub>factor</sub><sub>kappa</sub><sub>en</sub></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">The factor for rescaled distances</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">walk<sub>num</sub></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of walkers</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">double</td>
|
||||
<td class="org-left">elec<sub>coord</sub>[walk<sub>num</sub>][3][elec<sub>num</sub>]</td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Electron coordinates</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">double</td>
|
||||
<td class="org-left">nucl<sub>coord</sub>[3][elec<sub>num</sub>]</td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Nuclear coordinates</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">double</td>
|
||||
<td class="org-left">en<sub>distance</sub><sub>rescaled</sub><sub>date</sub>[walk<sub>num</sub>][nucl<sub>num</sub>][elec<sub>num</sub>]</td>
|
||||
<td class="org-left">out</td>
|
||||
<td class="org-left">Electron-nucleus distances</td>
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_compute_en_distance_rescaled_f(context, elec_num, nucl_num, rescale_factor_kappa_en, walk_num, elec_coord, </span><span style="color: #a020f0;">&</span>
|
||||
nucl_coord, en_distance_rescaled) <span style="color: #a020f0;">&</span>
|
||||
<span style="color: #a020f0;">result</span>(info)
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span>(qmckl_context), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
|
||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> elec_num</span>
|
||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucl_num</span>
|
||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rescale_factor_kappa_en</span>
|
||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> walk_num</span>
|
||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> elec_coord(elec_num,3,walk_num)</span>
|
||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucl_coord(nucl_num,3)</span>
|
||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> en_distance_rescaled(elec_num,nucl_num,walk_num)</span>
|
||||
|
||||
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> k</span>
|
||||
|
||||
info = QMCKL_SUCCESS
|
||||
|
||||
<span style="color: #a020f0;">if</span> (context == QMCKL_NULL_CONTEXT) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_CONTEXT
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (elec_num <= 0) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_2
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (nucl_num <= 0) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_3
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
! <span style="color: #b22222;">TODO: comparison with 0</span>
|
||||
!<span style="color: #b22222;">if (rescale_factor_kappa_en <= 0) then</span>
|
||||
! <span style="color: #b22222;">info = QMCKL_INVALID_ARG_4</span>
|
||||
! <span style="color: #b22222;">return</span>
|
||||
!<span style="color: #b22222;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (walk_num <= 0) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_5
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">do</span> k=1,walk_num
|
||||
info = qmckl_distance_rescaled(context, <span style="color: #8b2252;">'T'</span>, <span style="color: #8b2252;">'T'</span>, elec_num, nucl_num, <span style="color: #a020f0;">&</span>
|
||||
elec_coord(1,1,k), elec_num, <span style="color: #a020f0;">&</span>
|
||||
nucl_coord, nucl_num, <span style="color: #a020f0;">&</span>
|
||||
en_distance_rescaled(1,1,k), elec_num, rescale_factor_kappa_en)
|
||||
<span style="color: #a020f0;">if</span> (info /= QMCKL_SUCCESS) <span style="color: #a020f0;">then</span>
|
||||
<span style="color: #a020f0;">exit</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
|
||||
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_en_distance_rescaled_f</span>
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb964b60" class="outline-4">
|
||||
<h4 id="orgb964b60"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
|
||||
rc = qmckl_set_nucleus_num (context, nucl_num);
|
||||
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_set_nucleus_kappa (context, nucl_rescale_factor_kappa);
|
||||
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_set_nucleus_charge (context, charge);
|
||||
<span style="color: #0000ff;">assert</span> (rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_set_nucleus_coord (context, <span style="color: #8b2252;">'T'</span>, nucl_coord);
|
||||
<span style="color: #0000ff;">assert</span> (rc == QMCKL_SUCCESS);
|
||||
|
||||
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_nucleus_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_distance_rescaled</span>[walk_num][nucl_num][elec_num];
|
||||
|
||||
rc = qmckl_get_electron_en_distance_rescaled(context, &(en_distance[0][0][0]));
|
||||
<span style="color: #0000ff;">assert</span> (rc == QMCKL_SUCCESS);
|
||||
|
||||
// <span style="color: #b22222;">TODO: check exact values</span>
|
||||
//// <span style="color: #b22222;">(e,n,w) in Fortran notation</span>
|
||||
//// <span style="color: #b22222;">(1,1,1)</span>
|
||||
//<span style="color: #b22222;">assert(fabs(en_distance[0][0][0] - 7.546738741619978) < 1.e-12);</span>
|
||||
//
|
||||
//// <span style="color: #b22222;">(1,2,1)</span>
|
||||
//<span style="color: #b22222;">assert(fabs(en_distance[0][1][0] - 8.77102435246984) < 1.e-12);</span>
|
||||
//
|
||||
//// <span style="color: #b22222;">(2,1,1)</span>
|
||||
//<span style="color: #b22222;">assert(fabs(en_distance[0][0][1] - 3.698922010513608) < 1.e-12);</span>
|
||||
//
|
||||
//// <span style="color: #b22222;">(1,1,2)</span>
|
||||
//<span style="color: #b22222;">assert(fabs(en_distance[1][0][0] - 5.824059436060509) < 1.e-12);</span>
|
||||
//
|
||||
//// <span style="color: #b22222;">(1,2,2)</span>
|
||||
//<span style="color: #b22222;">assert(fabs(en_distance[1][1][0] - 7.080482110317645) < 1.e-12);</span>
|
||||
//
|
||||
//// <span style="color: #b22222;">(2,1,2)</span>
|
||||
//<span style="color: #b22222;">assert(fabs(en_distance[1][0][1] - 3.1804527583077356) < 1.e-12);</span>
|
||||
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
@ -1024,7 +1479,7 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-05-26 Wed 08:03</p>
|
||||
<p class="date">Created: 2021-05-26 Wed 09:42</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
101
qmckl_error.html
101
qmckl_error.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>
|
||||
<!-- 2021-05-26 Wed 08:03 -->
|
||||
<!-- 2021-05-26 Wed 09:42 -->
|
||||
<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>
|
||||
@ -311,16 +311,17 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgb763c0c">1. Decoding errors</a></li>
|
||||
<li><a href="#org3f50f2f">2. Data structure in context</a></li>
|
||||
<li><a href="#org8855e31">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org10ea31d">4. Failing</a></li>
|
||||
<li><a href="#org33b2807">1. Decoding errors</a></li>
|
||||
<li><a href="#org0502409">2. Data structure in context</a></li>
|
||||
<li><a href="#org0e83bee">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgdd22932">4. Get the error</a></li>
|
||||
<li><a href="#orgc5e25e5">5. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb763c0c" class="outline-2">
|
||||
<h2 id="orgb763c0c"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org33b2807" class="outline-2">
|
||||
<h2 id="org33b2807"><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
|
||||
@ -372,6 +373,36 @@ The text strings are extracted from the previous table.
|
||||
<span style="color: #a020f0;">case</span> QMCKL_INVALID_ARG_10:
|
||||
<span style="color: #a020f0;">return</span> <span style="color: #8b2252;">"Invalid argument 10"</span>;
|
||||
<span style="color: #a020f0;">break</span>;
|
||||
<span style="color: #a020f0;">case</span> QMCKL_INVALID_ARG_11:
|
||||
<span style="color: #a020f0;">return</span> <span style="color: #8b2252;">"Invalid argument 11"</span>;
|
||||
<span style="color: #a020f0;">break</span>;
|
||||
<span style="color: #a020f0;">case</span> QMCKL_INVALID_ARG_12:
|
||||
<span style="color: #a020f0;">return</span> <span style="color: #8b2252;">"Invalid argument 12"</span>;
|
||||
<span style="color: #a020f0;">break</span>;
|
||||
<span style="color: #a020f0;">case</span> QMCKL_INVALID_ARG_13:
|
||||
<span style="color: #a020f0;">return</span> <span style="color: #8b2252;">"Invalid argument 13"</span>;
|
||||
<span style="color: #a020f0;">break</span>;
|
||||
<span style="color: #a020f0;">case</span> QMCKL_INVALID_ARG_14:
|
||||
<span style="color: #a020f0;">return</span> <span style="color: #8b2252;">"Invalid argument 14"</span>;
|
||||
<span style="color: #a020f0;">break</span>;
|
||||
<span style="color: #a020f0;">case</span> QMCKL_INVALID_ARG_15:
|
||||
<span style="color: #a020f0;">return</span> <span style="color: #8b2252;">"Invalid argument 15"</span>;
|
||||
<span style="color: #a020f0;">break</span>;
|
||||
<span style="color: #a020f0;">case</span> QMCKL_INVALID_ARG_16:
|
||||
<span style="color: #a020f0;">return</span> <span style="color: #8b2252;">"Invalid argument 16"</span>;
|
||||
<span style="color: #a020f0;">break</span>;
|
||||
<span style="color: #a020f0;">case</span> QMCKL_INVALID_ARG_17:
|
||||
<span style="color: #a020f0;">return</span> <span style="color: #8b2252;">"Invalid argument 17"</span>;
|
||||
<span style="color: #a020f0;">break</span>;
|
||||
<span style="color: #a020f0;">case</span> QMCKL_INVALID_ARG_18:
|
||||
<span style="color: #a020f0;">return</span> <span style="color: #8b2252;">"Invalid argument 18"</span>;
|
||||
<span style="color: #a020f0;">break</span>;
|
||||
<span style="color: #a020f0;">case</span> QMCKL_INVALID_ARG_19:
|
||||
<span style="color: #a020f0;">return</span> <span style="color: #8b2252;">"Invalid argument 19"</span>;
|
||||
<span style="color: #a020f0;">break</span>;
|
||||
<span style="color: #a020f0;">case</span> QMCKL_INVALID_ARG_20:
|
||||
<span style="color: #a020f0;">return</span> <span style="color: #8b2252;">"Invalid argument 20"</span>;
|
||||
<span style="color: #a020f0;">break</span>;
|
||||
<span style="color: #a020f0;">case</span> QMCKL_FAILURE:
|
||||
<span style="color: #a020f0;">return</span> <span style="color: #8b2252;">"Failure"</span>;
|
||||
<span style="color: #a020f0;">break</span>;
|
||||
@ -417,8 +448,8 @@ The text strings are extracted from the previous table.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3f50f2f" class="outline-2">
|
||||
<h2 id="org3f50f2f"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org0502409" class="outline-2">
|
||||
<h2 id="org0502409"><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
|
||||
@ -441,8 +472,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8855e31" class="outline-2">
|
||||
<h2 id="org8855e31"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org0e83bee" class="outline-2">
|
||||
<h2 id="org0e83bee"><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>.
|
||||
@ -488,10 +519,52 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org10ea31d" class="outline-2">
|
||||
<h2 id="org10ea31d"><span class="section-number-2">4</span> Failing</h2>
|
||||
<div id="outline-container-orgdd22932" class="outline-2">
|
||||
<h2 id="orgdd22932"><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
|
||||
context using <code>qmckl_get_error</code>. The message and function name
|
||||
is returned in the variables provided. Therefore, passing a
|
||||
function name and message is mandatory.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
<span style="color: #0000ff;">qmckl_get_error</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #228b22;">qmckl_exit_code</span> *<span style="color: #a0522d;">exit_code</span>,
|
||||
<span style="color: #228b22;">char</span>* <span style="color: #a0522d;">function_name</span>,
|
||||
<span style="color: #228b22;">char</span>* <span style="color: #a0522d;">message</span>)
|
||||
{
|
||||
/* <span style="color: #b22222;">Passing a function name and a message is mandatory. </span>*/
|
||||
assert (function_name != <span style="color: #008b8b;">NULL</span>);
|
||||
assert (message != <span style="color: #008b8b;">NULL</span>);
|
||||
|
||||
/* <span style="color: #b22222;">The context is assumed to exist. </span>*/
|
||||
assert (qmckl_context_check(context) != QMCKL_NULL_CONTEXT);
|
||||
|
||||
qmckl_lock(context);
|
||||
{
|
||||
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span>) context;
|
||||
assert (ctx != <span style="color: #008b8b;">NULL</span>); /* <span style="color: #b22222;">Impossible because the context is valid. </span>*/
|
||||
|
||||
strncpy(function_name, ctx->error.function, QMCKL_MAX_FUN_LEN-1);
|
||||
strncpy(message , ctx->error.message , QMCKL_MAX_MSG_LEN-1);
|
||||
(*exit_code) = ctx->error.exit_code;
|
||||
}
|
||||
qmckl_unlock(context);
|
||||
|
||||
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
||||
}
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc5e25e5" class="outline-2">
|
||||
<h2 id="orgc5e25e5"><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
|
||||
called, such that information about the failure is stored in
|
||||
the context. The desired exit code is given as an argument, as
|
||||
@ -552,7 +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: 2021-05-26 Wed 08:03</p>
|
||||
<p class="date">Created: 2021-05-26 Wed 09:42</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>
|
||||
<!-- 2021-05-26 Wed 08:03 -->
|
||||
<!-- 2021-05-26 Wed 09:42 -->
|
||||
<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="#org6d7e2f1">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org82c5645">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgcffa980">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orge116098">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgb81d28f">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org27d269a">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6d7e2f1" class="outline-2">
|
||||
<h2 id="org6d7e2f1"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-orge116098" class="outline-2">
|
||||
<h2 id="orge116098"><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-org82c5645" class="outline-2">
|
||||
<h2 id="org82c5645"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-orgb81d28f" class="outline-2">
|
||||
<h2 id="orgb81d28f"><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-orgcffa980" class="outline-2">
|
||||
<h2 id="orgcffa980"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org27d269a" class="outline-2">
|
||||
<h2 id="org27d269a"><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: 2021-05-26 Wed 08:03</p>
|
||||
<p class="date">Created: 2021-05-26 Wed 09:42</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>
|
||||
<!-- 2021-05-26 Wed 08:03 -->
|
||||
<!-- 2021-05-26 Wed 09:42 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Nucleus</title>
|
||||
@ -333,28 +333,35 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org2011336">1. Context</a>
|
||||
<li><a href="#orgec04cab">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org635e2e1">1.1. Data structure</a></li>
|
||||
<li><a href="#org39609a2">1.2. Access functions</a></li>
|
||||
<li><a href="#org70126ff">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org6361eb6">1.4. Test</a></li>
|
||||
<li><a href="#orge91bac3">1.1. Data structure</a></li>
|
||||
<li><a href="#org72048b9">1.2. Access functions</a></li>
|
||||
<li><a href="#orgc876bc8">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org6c39031">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9301dde">2. Computation</a>
|
||||
<li><a href="#orgd799cf2">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgcef05a7">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org5b105fd">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgdb9b9d0">2.1.1. Get</a></li>
|
||||
<li><a href="#org577a20b">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgbd6d3d7">2.1.3. Test</a></li>
|
||||
<li><a href="#org2474612">2.1.1. Get</a></li>
|
||||
<li><a href="#org8f2fcf6">2.1.2. Compute</a></li>
|
||||
<li><a href="#org714c5b2">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6c88824">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#orgf53538e">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org74f42d1">2.2.1. Get</a></li>
|
||||
<li><a href="#orge576e4b">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgf10c436">2.2.3. Test</a></li>
|
||||
<li><a href="#org0f0859d">2.2.1. Get</a></li>
|
||||
<li><a href="#org1925a88">2.2.2. Compute</a></li>
|
||||
<li><a href="#org0e2ec26">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2c2bec0">2.3. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org9a17acd">2.3.1. Get</a></li>
|
||||
<li><a href="#orgacda5ab">2.3.2. Compute</a></li>
|
||||
<li><a href="#org17e2601">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -363,8 +370,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2011336" class="outline-2">
|
||||
<h2 id="org2011336"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgec04cab" class="outline-2">
|
||||
<h2 id="orgec04cab"><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:
|
||||
@ -423,6 +430,18 @@ The following data stored in the context:
|
||||
<td class="org-left">Date when Nucleus-nucleus distances were computed</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>nn_distance_rescaled</code></td>
|
||||
<td class="org-left">double[num][num]</td>
|
||||
<td class="org-left">Nucleus-nucleus rescaled distances</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>nn_distance_rescaled_date</code></td>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">Date when Nucleus-nucleus rescaled distances were computed</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>repulsion</code></td>
|
||||
<td class="org-left">double</td>
|
||||
@ -434,22 +453,31 @@ The following data stored in the context:
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">Date when the nuclear repulsion energy was computed</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>rescale_factor_kappa</code></td>
|
||||
<td class="org-left">double</td>
|
||||
<td class="org-left">The distance scaling factor</td>
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org635e2e1" class="outline-3">
|
||||
<h3 id="org635e2e1"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orge91bac3" class="outline-3">
|
||||
<h3 id="orge91bac3"><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> {
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">num</span>;
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">repulsion_date</span>;
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nn_distance_date</span>;
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nn_distance_rescaled_date</span>;
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coord</span>;
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">charge</span>;
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nn_distance</span>;
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nn_distance_rescaled</span>;
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">repulsion</span>;
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">rescale_factor_kappa</span>;
|
||||
<span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">uninitialized</span>;
|
||||
<span style="color: #228b22;">bool</span> <span style="color: #a0522d;">provided</span>;
|
||||
} <span style="color: #228b22;">qmckl_nucleus_struct</span>;
|
||||
@ -458,15 +486,15 @@ The following data stored in the context:
|
||||
|
||||
<p>
|
||||
The <code>uninitialized</code> integer contains one bit set to one for each
|
||||
initialization function which has not bee called. It becomes equal
|
||||
initialization function which has not been called. It becomes equal
|
||||
to zero after all initialization functions have been called. The
|
||||
struct is then initialized and <code>provided == true</code>.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org39609a2" class="outline-3">
|
||||
<h3 id="org39609a2"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org72048b9" class="outline-3">
|
||||
<h3 id="org72048b9"><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
|
||||
@ -480,8 +508,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org70126ff" class="outline-3">
|
||||
<h3 id="org70126ff"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgc876bc8" class="outline-3">
|
||||
<h3 id="orgc876bc8"><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
|
||||
@ -491,6 +519,7 @@ following functions need to be called.
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_nucleus_num</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">num</span>);
|
||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_nucleus_charge</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;">charge</span>);
|
||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_nucleus_kappa</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;">rescale_factor_kappa</span>);
|
||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_nucleus_coord</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span> <span style="color: #a0522d;">transp</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coord</span>);
|
||||
</pre>
|
||||
</div>
|
||||
@ -503,6 +532,10 @@ To set the number of nuclei, use
|
||||
The following function sets the nuclear charges of all the atoms.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
The following function sets the rescale parameter for the nuclear distances.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
The following function sets the nuclear coordinates of all the
|
||||
atoms. The coordinates should be given in atomic units.
|
||||
@ -510,13 +543,14 @@ atoms. The coordinates should be given in atomic units.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6361eb6" class="outline-3">
|
||||
<h3 id="org6361eb6"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org6c39031" class="outline-3">
|
||||
<h3 id="org6c39031"><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;
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucl_charge</span> = chbrclf_charge;
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucl_coord</span> = &(chbrclf_nucl_coord[0][0]);
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">nucl_rescale_factor_kappa</span> = 1.0; // <span style="color: #b22222;">TODO Change get rescale_factor_kappa from chbrclf example</span>
|
||||
|
||||
/* <span style="color: #b22222;">--- </span>*/
|
||||
|
||||
@ -537,6 +571,19 @@ rc = qmckl_get_nucleus_num (context, &n);
|
||||
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
||||
<span style="color: #0000ff;">assert</span>(n == nucl_num);
|
||||
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">k</span>;
|
||||
rc = qmckl_get_nucleus_kappa (context, &k);
|
||||
<span style="color: #0000ff;">assert</span>(rc == QMCKL_NOT_PROVIDED);
|
||||
|
||||
|
||||
rc = qmckl_set_nucleus_kappa (context, nucl_rescale_factor_kappa);
|
||||
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
||||
assert(!qmckl_nucleus_provided(context));
|
||||
|
||||
rc = qmckl_get_nucleus_kappa (context, &k);
|
||||
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
||||
<span style="color: #0000ff;">assert</span>(k == nucl_rescale_factor_kappa);
|
||||
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">nucl_coord2</span>[3*nucl_num];
|
||||
|
||||
rc = qmckl_get_nucleus_coord (context, <span style="color: #8b2252;">'T'</span>, nucl_coord2);
|
||||
@ -581,8 +628,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9301dde" class="outline-2">
|
||||
<h2 id="org9301dde"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgd799cf2" class="outline-2">
|
||||
<h2 id="orgd799cf2"><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
|
||||
@ -595,12 +642,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcef05a7" class="outline-3">
|
||||
<h3 id="orgcef05a7"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org5b105fd" class="outline-3">
|
||||
<h3 id="org5b105fd"><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-orgdb9b9d0" class="outline-4">
|
||||
<h4 id="orgdb9b9d0"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org2474612" class="outline-4">
|
||||
<h4 id="org2474612"><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>);
|
||||
@ -609,10 +656,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org577a20b" class="outline-4">
|
||||
<h4 id="org577a20b"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org8f2fcf6" class="outline-4">
|
||||
<h4 id="org8f2fcf6"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org5c699ad" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0bb4658" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -690,8 +737,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbd6d3d7" class="outline-4">
|
||||
<h4 id="orgbd6d3d7"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org714c5b2" class="outline-4">
|
||||
<h4 id="org714c5b2"><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>*/
|
||||
@ -710,9 +757,127 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6c88824" class="outline-3">
|
||||
<h3 id="org6c88824"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
|
||||
<div id="outline-container-orgf53538e" class="outline-3">
|
||||
<h3 id="orgf53538e"><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-org0f0859d" class="outline-4">
|
||||
<h4 id="org0f0859d"><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>);
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1925a88" class="outline-4">
|
||||
<h4 id="org1925a88"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgc5aa635" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
<col class="org-left" />
|
||||
|
||||
<col class="org-left" />
|
||||
|
||||
<col class="org-left" />
|
||||
|
||||
<col class="org-left" />
|
||||
</colgroup>
|
||||
<tbody>
|
||||
<tr>
|
||||
<td class="org-left">qmckl<sub>context</sub></td>
|
||||
<td class="org-left">context</td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Global state</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">nucl<sub>num</sub></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of nuclei</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">double</td>
|
||||
<td class="org-left">coord[3][nucl<sub>num</sub>]</td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Nuclear coordinates (au)</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">double</td>
|
||||
<td class="org-left">nn<sub>distance</sub><sub>rescaled</sub>[nucl<sub>num</sub>][nucl<sub>num</sub>]</td>
|
||||
<td class="org-left">out</td>
|
||||
<td class="org-left">Nucleus-nucleus rescaled distances (au)</td>
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
|
||||
<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_compute_nn_distance_rescaled_f</span><span style="color: #000000; background-color: #ffffff;">(context, nucl_num, rescale_factor_kappa, coord, nn_distance_rescaled)</span><span style="color: #a0522d;"> </span><span style="color: #a020f0;">&</span>
|
||||
<span style="color: #a020f0;">result</span>(info)
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span>(qmckl_context), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
|
||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucl_num</span>
|
||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rescale_factor_kappa</span>
|
||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coord(nucl_num,3)</span>
|
||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> nn_distance_rescaled(nucl_num,nucl_num)</span>
|
||||
|
||||
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> k</span>
|
||||
|
||||
info = QMCKL_SUCCESS
|
||||
|
||||
<span style="color: #a020f0;">if</span> (context == QMCKL_NULL_CONTEXT) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_CONTEXT
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (nucl_num <= 0) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_2
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
info = qmckl_distance_rescaled(context, <span style="color: #8b2252;">'T'</span>, <span style="color: #8b2252;">'T'</span>, nucl_num, nucl_num, <span style="color: #a020f0;">&</span>
|
||||
coord, nucl_num, <span style="color: #a020f0;">&</span>
|
||||
coord, nucl_num, <span style="color: #a020f0;">&</span>
|
||||
nn_distance_rescaled, nucl_num, rescale_factor_kappa)
|
||||
|
||||
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_nn_distance_rescaled_f</span>
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e2ec26" class="outline-4">
|
||||
<h4 id="org0e2ec26"><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>*/
|
||||
/* <span style="color: #b22222;">TODO </span>*/
|
||||
|
||||
//<span style="color: #b22222;">assert(qmckl_nucleus_provided(context));</span>
|
||||
//
|
||||
//<span style="color: #b22222;">double distance[nucl_num*nucl_num];</span>
|
||||
//<span style="color: #b22222;">rc = qmckl_get_nucleus_nn_distance(context, distance);</span>
|
||||
//<span style="color: #b22222;">assert(distance[0] == 0.);</span>
|
||||
//<span style="color: #b22222;">assert(distance[1] == distance[nucl_num]);</span>
|
||||
//<span style="color: #b22222;">assert(fabs(distance[1]-2.070304721365169) < 1.e-12);</span>
|
||||
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c2bec0" class="outline-3">
|
||||
<h3 id="org2c2bec0"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
\[
|
||||
V_{NN} = \sum_{A=1}^{N-1} \sum_{B>A}^N \frac{Q_A Q_B}{R_{AB}}
|
||||
@ -720,9 +885,9 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org74f42d1" class="outline-4">
|
||||
<h4 id="org74f42d1"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div id="outline-container-org9a17acd" class="outline-4">
|
||||
<h4 id="org9a17acd"><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>);
|
||||
</pre>
|
||||
@ -730,10 +895,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge576e4b" class="outline-4">
|
||||
<h4 id="orge576e4b"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgc05706f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<div id="outline-container-orgacda5ab" class="outline-4">
|
||||
<h4 id="orgacda5ab"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org3848725" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -821,9 +986,9 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf10c436" class="outline-4">
|
||||
<h4 id="orgf10c436"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div id="outline-container-org17e2601" class="outline-4">
|
||||
<h4 id="org17e2601"><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>*/
|
||||
|
||||
@ -842,7 +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: 2021-05-26 Wed 08:03</p>
|
||||
<p class="date">Created: 2021-05-26 Wed 09:42</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>
|
||||
<!-- 2021-05-26 Wed 08:03 -->
|
||||
<!-- 2021-05-26 Wed 09:42 -->
|
||||
<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="#orgff58000">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org1a2027c">2. Precision</a></li>
|
||||
<li><a href="#orgb9504f6">3. Range</a></li>
|
||||
<li><a href="#org626920c">4. Helper functions</a></li>
|
||||
<li><a href="#orgcd37a86">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgca51fb7">2. Precision</a></li>
|
||||
<li><a href="#org4f170c5">3. Range</a></li>
|
||||
<li><a href="#org80744f0">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgff58000" class="outline-2">
|
||||
<h2 id="orgff58000"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orgcd37a86" class="outline-2">
|
||||
<h2 id="orgcd37a86"><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="org57c0f42" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org22c6ab7" 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-org1a2027c" class="outline-2">
|
||||
<h2 id="org1a2027c"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orgca51fb7" class="outline-2">
|
||||
<h2 id="orgca51fb7"><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-orgb9504f6" class="outline-2">
|
||||
<h2 id="orgb9504f6"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org4f170c5" class="outline-2">
|
||||
<h2 id="org4f170c5"><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-org626920c" class="outline-2">
|
||||
<h2 id="org626920c"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org80744f0" class="outline-2">
|
||||
<h2 id="org80744f0"><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: 2021-05-26 Wed 08:03</p>
|
||||
<p class="date">Created: 2021-05-26 Wed 09:42</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>
|
||||
<!-- 2021-05-26 Wed 08:03 -->
|
||||
<!-- 2021-05-26 Wed 09:42 -->
|
||||
<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 +233,19 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgcc006f3">1. CHBrClF</a>
|
||||
<li><a href="#org5c48cec">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#orgaf73a0a">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org7b2817a">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgddd0c59">1.3. Electron coordinates</a></li>
|
||||
<li><a href="#orga9b6c0a">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orga7438d6">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org7e55573">1.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcc006f3" class="outline-2">
|
||||
<h2 id="orgcc006f3"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org5c48cec" class="outline-2">
|
||||
<h2 id="org5c48cec"><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 +329,8 @@ and with a high maximum angular momentum.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgaf73a0a" class="outline-3">
|
||||
<h3 id="orgaf73a0a"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orga9b6c0a" class="outline-3">
|
||||
<h3 id="orga9b6c0a"><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 +360,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7b2817a" class="outline-3">
|
||||
<h3 id="org7b2817a"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-orga7438d6" class="outline-3">
|
||||
<h3 id="orga7438d6"><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
|
||||
@ -836,8 +836,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgddd0c59" class="outline-3">
|
||||
<h3 id="orgddd0c59"><span class="section-number-3">1.3</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org7e55573" class="outline-3">
|
||||
<h3 id="org7e55573"><span class="section-number-3">1.3</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -997,7 +997,7 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2021-05-26 Wed 08:03</p>
|
||||
<p class="date">Created: 2021-05-26 Wed 09:42</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>
|
||||
<!-- 2021-05-26 Wed 08:03 -->
|
||||
<!-- 2021-05-26 Wed 09:42 -->
|
||||
<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="#org092571a">1. Matrix operations</a>
|
||||
<li><a href="#orgf66c9de">1. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#orgc55c675">1.1. <code>qmckl_transpose</code></a>
|
||||
<li><a href="#orge0cfe2a">1.1. <code>qmckl_transpose</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgcba427d">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org7b97021">1.1.2. C header</a></li>
|
||||
<li><a href="#org6cdc744">1.1.3. Source</a></li>
|
||||
<li><a href="#org6b029ad">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org755dc7e">1.1.2. C header</a></li>
|
||||
<li><a href="#orgb466c63">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-org092571a" class="outline-2">
|
||||
<h2 id="org092571a"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div id="outline-container-orgf66c9de" class="outline-2">
|
||||
<h2 id="orgf66c9de"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgc55c675" class="outline-3">
|
||||
<h3 id="orgc55c675"><span class="section-number-3">1.1</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-orge0cfe2a" class="outline-3">
|
||||
<h3 id="orge0cfe2a"><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="orgba0b871" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5ddd394" 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-orgcba427d" class="outline-4">
|
||||
<h4 id="orgcba427d"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org6b029ad" class="outline-4">
|
||||
<h4 id="org6b029ad"><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-org7b97021" class="outline-4">
|
||||
<h4 id="org7b97021"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-org755dc7e" class="outline-4">
|
||||
<h4 id="org755dc7e"><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-org6cdc744" class="outline-4">
|
||||
<h4 id="org6cdc744"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgb466c63" class="outline-4">
|
||||
<h4 id="orgb466c63"><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: 2021-05-26 Wed 08:03</p>
|
||||
<p class="date">Created: 2021-05-26 Wed 09:42</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