mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-08-24 22:21:46 +02:00
Deploying to gh-pages from @ TREX-CoE/qmckl@bb83aa96f4 🚀
This commit is contained in:
parent
dda299d05a
commit
a23af54876
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-08 Sat 15:05 -->
|
||||
<!-- 2022-01-12 Wed 18:21 -->
|
||||
<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>
|
||||
@ -361,7 +361,7 @@ and bug reports should be submitted at
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-08 Sat 15:05</p>
|
||||
<p class="date">Created: 2022-01-12 Wed 18:21</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
102
qmckl.html
102
qmckl.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-08 Sat 15:05 -->
|
||||
<!-- 2022-01-12 Wed 18:21 -->
|
||||
<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="#orga5627f7">1. Using QMCkl</a></li>
|
||||
<li><a href="#org17932e3">2. Developing in QMCkl</a>
|
||||
<li><a href="#org2cbf670">1. Using QMCkl</a></li>
|
||||
<li><a href="#orga20a4d2">2. Developing in QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org39ec08c">2.1. Literate programming</a></li>
|
||||
<li><a href="#org9519706">2.2. Source code editing</a></li>
|
||||
<li><a href="#org5db30ed">2.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org29d2abc">2.4. Coding rules</a></li>
|
||||
<li><a href="#orgab4d432">2.5. Design of the library</a></li>
|
||||
<li><a href="#org0f4d666">2.6. Naming conventions</a></li>
|
||||
<li><a href="#org9cfdc5c">2.7. Application programming interface</a></li>
|
||||
<li><a href="#org5238b54">2.8. Global state</a></li>
|
||||
<li><a href="#org69b27d6">2.9. Headers</a></li>
|
||||
<li><a href="#org7d31e2f">2.10. Low-level functions</a></li>
|
||||
<li><a href="#orgb59bdb1">2.11. High-level functions</a></li>
|
||||
<li><a href="#orga905449">2.12. Numerical precision</a></li>
|
||||
<li><a href="#orgc32ea05">2.13. Algorithms</a></li>
|
||||
<li><a href="#org81f95e6">2.1. Literate programming</a></li>
|
||||
<li><a href="#orga6d5ecf">2.2. Source code editing</a></li>
|
||||
<li><a href="#org33123c1">2.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org5387807">2.4. Coding rules</a></li>
|
||||
<li><a href="#org550e6e7">2.5. Design of the library</a></li>
|
||||
<li><a href="#org6ca1959">2.6. Naming conventions</a></li>
|
||||
<li><a href="#orgd3b7c6a">2.7. Application programming interface</a></li>
|
||||
<li><a href="#org73c7fd4">2.8. Global state</a></li>
|
||||
<li><a href="#org793e383">2.9. Headers</a></li>
|
||||
<li><a href="#orgfc25081">2.10. Low-level functions</a></li>
|
||||
<li><a href="#org71a4f84">2.11. High-level functions</a></li>
|
||||
<li><a href="#org29e2779">2.12. Numerical precision</a></li>
|
||||
<li><a href="#org2fc1d91">2.13. Algorithms</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga5627f7" class="outline-2">
|
||||
<h2 id="orga5627f7"><span class="section-number-2">1</span> Using QMCkl</h2>
|
||||
<div id="outline-container-org2cbf670" class="outline-2">
|
||||
<h2 id="org2cbf670"><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-org17932e3" class="outline-2">
|
||||
<h2 id="org17932e3"><span class="section-number-2">2</span> Developing in QMCkl</h2>
|
||||
<div id="outline-container-orga20a4d2" class="outline-2">
|
||||
<h2 id="orga20a4d2"><span class="section-number-2">2</span> Developing in QMCkl</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org39ec08c" class="outline-3">
|
||||
<h3 id="org39ec08c"><span class="section-number-3">2.1</span> Literate programming</h3>
|
||||
<div id="outline-container-org81f95e6" class="outline-3">
|
||||
<h3 id="org81f95e6"><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-org9519706" class="outline-3">
|
||||
<h3 id="org9519706"><span class="section-number-3">2.2</span> Source code editing</h3>
|
||||
<div id="outline-container-orga6d5ecf" class="outline-3">
|
||||
<h3 id="orga6d5ecf"><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-org5db30ed" class="outline-3">
|
||||
<h3 id="org5db30ed"><span class="section-number-3">2.3</span> Choice of the programming language</h3>
|
||||
<div id="outline-container-org33123c1" class="outline-3">
|
||||
<h3 id="org33123c1"><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-org29d2abc" class="outline-3">
|
||||
<h3 id="org29d2abc"><span class="section-number-3">2.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org5387807" class="outline-3">
|
||||
<h3 id="org5387807"><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-orgab4d432" class="outline-3">
|
||||
<h3 id="orgab4d432"><span class="section-number-3">2.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org550e6e7" class="outline-3">
|
||||
<h3 id="org550e6e7"><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-org0f4d666" class="outline-3">
|
||||
<h3 id="org0f4d666"><span class="section-number-3">2.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org6ca1959" class="outline-3">
|
||||
<h3 id="org6ca1959"><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-org9cfdc5c" class="outline-3">
|
||||
<h3 id="org9cfdc5c"><span class="section-number-3">2.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-orgd3b7c6a" class="outline-3">
|
||||
<h3 id="orgd3b7c6a"><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-org5238b54" class="outline-3">
|
||||
<h3 id="org5238b54"><span class="section-number-3">2.8</span> Global state</h3>
|
||||
<div id="outline-container-org73c7fd4" class="outline-3">
|
||||
<h3 id="org73c7fd4"><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="org71ef63f">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org84207f0">=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-org69b27d6" class="outline-3">
|
||||
<h3 id="org69b27d6"><span class="section-number-3">2.9</span> Headers</h3>
|
||||
<div id="outline-container-org793e383" class="outline-3">
|
||||
<h3 id="org793e383"><span class="section-number-3">2.9</span> Headers</h3>
|
||||
<div class="outline-text-3" id="text-2-9">
|
||||
<p>
|
||||
A single <code>qmckl.h</code> header to be distributed by the library
|
||||
@ -717,8 +717,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7d31e2f" class="outline-3">
|
||||
<h3 id="org7d31e2f"><span class="section-number-3">2.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-orgfc25081" class="outline-3">
|
||||
<h3 id="orgfc25081"><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="#org71ef63f"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org84207f0"><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-orgb59bdb1" class="outline-3">
|
||||
<h3 id="orgb59bdb1"><span class="section-number-3">2.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org71a4f84" class="outline-3">
|
||||
<h3 id="org71a4f84"><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.
|
||||
@ -747,20 +747,20 @@ 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="#org71ef63f"><code>context</code></a> variable.
|
||||
the <a href="#org84207f0"><code>context</code></a> variable.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga905449" class="outline-3">
|
||||
<h3 id="orga905449"><span class="section-number-3">2.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org29e2779" class="outline-3">
|
||||
<h3 id="org29e2779"><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="#org71ef63f"><code>context</code></a>
|
||||
functions will use the precision specified in the <a href="#org84207f0"><code>context</code></a>
|
||||
variable.
|
||||
</p>
|
||||
|
||||
@ -830,8 +830,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc32ea05" class="outline-3">
|
||||
<h3 id="orgc32ea05"><span class="section-number-3">2.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org2fc1d91" class="outline-3">
|
||||
<h3 id="org2fc1d91"><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
|
||||
@ -847,7 +847,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-08 Sat 15:05</p>
|
||||
<p class="date">Created: 2022-01-12 Wed 18:21</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
150
qmckl_ao.html
150
qmckl_ao.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-08 Sat 15:05 -->
|
||||
<!-- 2022-01-12 Wed 18:21 -->
|
||||
<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>
|
||||
@ -333,53 +333,53 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org194eb98">1. Introduction</a></li>
|
||||
<li><a href="#orgd23cb06">2. Context</a>
|
||||
<li><a href="#org1c4880f">1. Introduction</a></li>
|
||||
<li><a href="#orgbfcba22">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org976a424">2.1. Constant data</a>
|
||||
<li><a href="#org2c4c242">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#orgc311b4c">2.1.1. Initialization functions</a>
|
||||
<li><a href="#orgb4961b8">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org6513f0d">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org7625b22">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org32ee0fa">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgbaa2c4a">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9f3edc1">2.1.2. Access functions</a>
|
||||
<li><a href="#org56b69d6">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org61ff23f">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org1c46aaa">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org582e810">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orga19f7ea">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcc42504">2.2. Computed data</a>
|
||||
<li><a href="#org547f2c7">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#orgbd526dd">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org903ebed">2.2.2. Access functions</a></li>
|
||||
<li><a href="#org8f98cae">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orge7f9bf0">2.2.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgce1f1d1">3. Radial part</a>
|
||||
<li><a href="#org546b6ab">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org23763ea">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgf149000">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orga3621cb">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org8ac5907">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org8576d41">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org9e70b7a">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8399ae9">4. Polynomial part</a>
|
||||
<li><a href="#org3af2051">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgd88257f">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgb3e1431">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#orgad1e09d">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org824c153">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc7bc228">5. Combining radial and polynomial parts</a></li>
|
||||
<li><a href="#orga79565d">5. Combining radial and polynomial parts</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org194eb98" class="outline-2">
|
||||
<h2 id="org194eb98"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org1c4880f" class="outline-2">
|
||||
<h2 id="org1c4880f"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The atomic basis set is defined as a list of shells. Each shell \(s\) is
|
||||
@ -432,19 +432,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd23cb06" class="outline-2">
|
||||
<h2 id="orgd23cb06"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orgbfcba22" class="outline-2">
|
||||
<h2 id="orgbfcba22"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org976a424" class="outline-3">
|
||||
<h3 id="org976a424"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org2c4c242" class="outline-3">
|
||||
<h3 id="org2c4c242"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
The following arrays are stored in the context, and need to be set
|
||||
when initializing the library:
|
||||
</p>
|
||||
|
||||
<table id="org5150626" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4d6bd26" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -618,7 +618,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="orgc4962cb"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<pre class="src src-C" id="org1400fed"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$);
|
||||
|
||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_$V$</span> ( <span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -655,7 +655,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org049fe81"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<pre class="src src-C" id="org65d8d3c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
|
||||
@ -693,17 +693,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc311b4c" class="outline-4">
|
||||
<h4 id="orgc311b4c"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-orgb4961b8" class="outline-4">
|
||||
<h4 id="orgb4961b8"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<p>
|
||||
<code>size_max</code> is the dimension of the input array, which should be
|
||||
equal of larger than the value given in the table of section <a href="#orgd23cb06">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgbfcba22">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6513f0d" class="outline-5">
|
||||
<h5 id="org6513f0d"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org32ee0fa" class="outline-5">
|
||||
<h5 id="org32ee0fa"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-1">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -827,8 +827,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7625b22" class="outline-5">
|
||||
<h5 id="org7625b22"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgbaa2c4a" class="outline-5">
|
||||
<h5 id="orgbaa2c4a"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1011,17 +1011,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9f3edc1" class="outline-4">
|
||||
<h4 id="org9f3edc1"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org56b69d6" class="outline-4">
|
||||
<h4 id="org56b69d6"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<p>
|
||||
<code>size_max</code> is the dimension of the input array, which should be
|
||||
equal of larger than the value given in the table of section <a href="#orgd23cb06">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgbfcba22">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org61ff23f" class="outline-5">
|
||||
<h5 id="org61ff23f"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org582e810" class="outline-5">
|
||||
<h5 id="org582e810"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1143,8 +1143,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1c46aaa" class="outline-5">
|
||||
<h5 id="org1c46aaa"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orga19f7ea" class="outline-5">
|
||||
<h5 id="orga19f7ea"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1328,8 +1328,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcc42504" class="outline-3">
|
||||
<h3 id="orgcc42504"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org547f2c7" class="outline-3">
|
||||
<h3 id="org547f2c7"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following data is computed as described in the next sections:
|
||||
@ -1393,8 +1393,8 @@ The following data is computed as described in the next sections:
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgbd526dd" class="outline-4">
|
||||
<h4 id="orgbd526dd"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org8f98cae" class="outline-4">
|
||||
<h4 id="org8f98cae"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<p>
|
||||
When the basis set is completely entered, extra data structures may be
|
||||
@ -1408,8 +1408,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org903ebed" class="outline-4">
|
||||
<h4 id="org903ebed"><span class="section-number-4">2.2.2</span> Access functions</h4>
|
||||
<div id="outline-container-orge7f9bf0" class="outline-4">
|
||||
<h4 id="orge7f9bf0"><span class="section-number-4">2.2.2</span> Access functions</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>
|
||||
@ -1422,7 +1422,7 @@ the context.
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of primitive
|
||||
basis functions evaluated at the current coordinates.
|
||||
See section <a href="#orgf149000">3.2</a>.
|
||||
See section <a href="#org8576d41">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1435,7 +1435,7 @@ See section <a href="#orgf149000">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#orga3621cb">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org9e70b7a">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1449,19 +1449,19 @@ evaluated at the current coordinates. See section <a href="#orga3621cb">3.3</a>.
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of the atomic orbitals
|
||||
evaluated at the current coordinates.
|
||||
See section <a href="#orgc7bc228">5</a>.
|
||||
See section <a href="#orga79565d">5</a>.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgce1f1d1" class="outline-2">
|
||||
<h2 id="orgce1f1d1"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org546b6ab" class="outline-2">
|
||||
<h2 id="org546b6ab"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org23763ea" class="outline-3">
|
||||
<h3 id="org23763ea"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org8ac5907" class="outline-3">
|
||||
<h3 id="org8ac5907"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
||||
@ -1632,10 +1632,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf149000" class="outline-3">
|
||||
<h3 id="orgf149000"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org8576d41" class="outline-3">
|
||||
<h3 id="org8576d41"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org5b8d903" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org87c12b1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1794,10 +1794,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga3621cb" class="outline-3">
|
||||
<h3 id="orga3621cb"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org9e70b7a" class="outline-3">
|
||||
<h3 id="org9e70b7a"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org0fcace3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf965aaf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2036,8 +2036,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8399ae9" class="outline-2">
|
||||
<h2 id="org8399ae9"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org3af2051" class="outline-2">
|
||||
<h2 id="org3af2051"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Going from the atomic basis set to AOs implies a systematic
|
||||
@ -2057,8 +2057,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd88257f" class="outline-3">
|
||||
<h3 id="orgd88257f"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-orgad1e09d" class="outline-3">
|
||||
<h3 id="orgad1e09d"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
||||
@ -2070,7 +2070,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="org7e25ddb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7693749" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2208,8 +2208,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb3e1431" class="outline-3">
|
||||
<h3 id="orgb3e1431"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org824c153" class="outline-3">
|
||||
<h3 id="org824c153"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div class="outline-text-3" id="text-4-2">
|
||||
<p>
|
||||
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
||||
@ -2254,7 +2254,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org886eb1a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga050574" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2514,10 +2514,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc7bc228" class="outline-2">
|
||||
<h2 id="orgc7bc228"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orga79565d" class="outline-2">
|
||||
<h2 id="orga79565d"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<table id="org9b29e24" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6c2f7b7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2795,7 +2795,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-08 Sat 15:05</p>
|
||||
<p class="date">Created: 2022-01-12 Wed 18:21</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-08 Sat 15:05 -->
|
||||
<!-- 2022-01-12 Wed 18:21 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>BLAS functions</title>
|
||||
@ -333,22 +333,22 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org4d58fad">1. Matrix operations</a>
|
||||
<li><a href="#orgec9f524">1. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org4b11b49">1.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org0215d53">1.2. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org7a7f323">1.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org7153cf7">1.2. <code>qmckl_adjugate</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4d58fad" class="outline-2">
|
||||
<h2 id="org4d58fad"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div id="outline-container-orgec9f524" class="outline-2">
|
||||
<h2 id="orgec9f524"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org4b11b49" class="outline-3">
|
||||
<h3 id="org4b11b49"><span class="section-number-3">1.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org7a7f323" class="outline-3">
|
||||
<h3 id="org7a7f323"><span class="section-number-3">1.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
Matrix multiplication:
|
||||
@ -360,7 +360,7 @@ Matrix multiplication:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orgc1db91c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5e4741d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -580,8 +580,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0215d53" class="outline-3">
|
||||
<h3 id="org0215d53"><span class="section-number-3">1.2</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org7153cf7" class="outline-3">
|
||||
<h3 id="org7153cf7"><span class="section-number-3">1.2</span> <code>qmckl_adjugate</code></h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Given a matrix \(\mathbf{A}\), the adjugate matrix
|
||||
@ -599,7 +599,7 @@ of \(\mathbf{A}\).
|
||||
See also: <a href="https://en.wikipedia.org/wiki/Adjugate_matrix">https://en.wikipedia.org/wiki/Adjugate_matrix</a>
|
||||
</p>
|
||||
|
||||
<table id="org65cb6fa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0534834" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -855,7 +855,7 @@ determinant with the inverse:
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-08 Sat 15:05</p>
|
||||
<p class="date">Created: 2022-01-12 Wed 18:21</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-08 Sat 15:05 -->
|
||||
<!-- 2022-01-12 Wed 18:21 -->
|
||||
<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="#org1588fa2">1. Context handling</a>
|
||||
<li><a href="#org1b6a240">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org23de631">1.1. Data structure</a></li>
|
||||
<li><a href="#orgdbb16c6">1.2. Creation</a></li>
|
||||
<li><a href="#orge65e6ef">1.3. Locking</a></li>
|
||||
<li><a href="#orgb9c0957">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org4280579">1.5. Destroy</a></li>
|
||||
<li><a href="#org595bbf8">1.1. Data structure</a></li>
|
||||
<li><a href="#org40eaabc">1.2. Creation</a></li>
|
||||
<li><a href="#org18c3c4f">1.3. Locking</a></li>
|
||||
<li><a href="#orgf79a112">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org4a77f83">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1588fa2" class="outline-2">
|
||||
<h2 id="org1588fa2"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org1b6a240" class="outline-2">
|
||||
<h2 id="org1b6a240"><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="orgec3fed9"><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="org7529d74"><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-org23de631" class="outline-3">
|
||||
<h3 id="org23de631"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org595bbf8" class="outline-3">
|
||||
<h3 id="org595bbf8"><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="#orgdbb16c6">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org4280579">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#orgb9c0957">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
<a href="#org40eaabc">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org4a77f83">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#orgf79a112">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-orgdbb16c6" class="outline-3">
|
||||
<h3 id="orgdbb16c6"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org40eaabc" class="outline-3">
|
||||
<h3 id="org40eaabc"><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.
|
||||
@ -508,8 +508,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge65e6ef" class="outline-3">
|
||||
<h3 id="orge65e6ef"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org18c3c4f" class="outline-3">
|
||||
<h3 id="org18c3c4f"><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
|
||||
@ -554,8 +554,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb9c0957" class="outline-3">
|
||||
<h3 id="orgb9c0957"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-orgf79a112" class="outline-3">
|
||||
<h3 id="orgf79a112"><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
|
||||
@ -603,8 +603,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org4280579" class="outline-3">
|
||||
<h3 id="org4280579"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org4a77f83" class="outline-3">
|
||||
<h3 id="org4a77f83"><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.
|
||||
@ -658,7 +658,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-08 Sat 15:05</p>
|
||||
<p class="date">Created: 2022-01-12 Wed 18:21</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-08 Sat 15:05 -->
|
||||
<!-- 2022-01-12 Wed 18:21 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Slater Determinant</title>
|
||||
@ -311,32 +311,32 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org54bd8ba">1. Context</a>
|
||||
<li><a href="#orgcaa64c7">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org8e4a676">1.1. Data structure</a></li>
|
||||
<li><a href="#org00f4200">1.2. Access functions</a></li>
|
||||
<li><a href="#orgaa1de9d">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org75e862c">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org42bbbe8">1.5. Test</a></li>
|
||||
<li><a href="#org6c287f9">1.1. Data structure</a></li>
|
||||
<li><a href="#org60d9a02">1.2. Access functions</a></li>
|
||||
<li><a href="#org54a8605">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org04e3e07">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgc192ff6">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org026cb94">2. Computation</a>
|
||||
<li><a href="#org1976612">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org8f907cc">2.1. Determinant matrix</a>
|
||||
<li><a href="#org483a218">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org8c1c6fd">2.1.1. Get</a></li>
|
||||
<li><a href="#orgdf3d8de">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgfba89c3">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orga736502">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org7c93ab5">2.1.5. Test</a></li>
|
||||
<li><a href="#org4d521a4">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd91fe90">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgc23467a">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgbcde130">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgc4b9837">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4e83824">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org714bbbb">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org708ecf2">2.2.1. Get</a></li>
|
||||
<li><a href="#org20da2f5">2.2.2. Provide</a></li>
|
||||
<li><a href="#org5d9baac">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgd6a1f59">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org16d0381">2.2.1. Get</a></li>
|
||||
<li><a href="#org6f86ae9">2.2.2. Provide</a></li>
|
||||
<li><a href="#org3ad5f22">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org3ea6e7a">2.2.4. Compute beta</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -345,8 +345,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org54bd8ba" class="outline-2">
|
||||
<h2 id="org54bd8ba"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgcaa64c7" class="outline-2">
|
||||
<h2 id="orgcaa64c7"><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:
|
||||
@ -528,8 +528,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8e4a676" class="outline-3">
|
||||
<h3 id="org8e4a676"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org6c287f9" class="outline-3">
|
||||
<h3 id="org6c287f9"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_determinant_struct</span> {
|
||||
@ -598,8 +598,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org00f4200" class="outline-3">
|
||||
<h3 id="org00f4200"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org60d9a02" class="outline-3">
|
||||
<h3 id="org60d9a02"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data for the slater determinants have been provided, the following
|
||||
@ -613,8 +613,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaa1de9d" class="outline-3">
|
||||
<h3 id="orgaa1de9d"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org54a8605" class="outline-3">
|
||||
<h3 id="org54a8605"><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
|
||||
@ -638,24 +638,24 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org75e862c" class="outline-3">
|
||||
<h3 id="org75e862c"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org04e3e07" class="outline-3">
|
||||
<h3 id="org04e3e07"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org42bbbe8" class="outline-3">
|
||||
<h3 id="org42bbbe8"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orgc192ff6" class="outline-3">
|
||||
<h3 id="orgc192ff6"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org026cb94" class="outline-2">
|
||||
<h2 id="org026cb94"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org1976612" class="outline-2">
|
||||
<h2 id="org1976612"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org8f907cc" class="outline-3">
|
||||
<h3 id="org8f907cc"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org483a218" class="outline-3">
|
||||
<h3 id="org483a218"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c1c6fd" class="outline-4">
|
||||
<h4 id="org8c1c6fd"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org4d521a4" class="outline-4">
|
||||
<h4 id="org4d521a4"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_vgl_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_vgl_alpha</span>);
|
||||
@ -665,14 +665,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdf3d8de" class="outline-4">
|
||||
<h4 id="orgdf3d8de"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgd91fe90" class="outline-4">
|
||||
<h4 id="orgd91fe90"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfba89c3" class="outline-4">
|
||||
<h4 id="orgfba89c3"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orgc23467a" class="outline-4">
|
||||
<h4 id="orgc23467a"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org0588ec4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org76c6602" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -846,10 +846,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga736502" class="outline-4">
|
||||
<h4 id="orga736502"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgbcde130" class="outline-4">
|
||||
<h4 id="orgbcde130"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org9ce9c66" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5de44ed" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1023,18 +1023,18 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7c93ab5" class="outline-4">
|
||||
<h4 id="org7c93ab5"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-orgc4b9837" class="outline-4">
|
||||
<h4 id="orgc4b9837"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4e83824" class="outline-3">
|
||||
<h3 id="org4e83824"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org714bbbb" class="outline-3">
|
||||
<h3 id="org714bbbb"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org708ecf2" class="outline-4">
|
||||
<h4 id="org708ecf2"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org16d0381" class="outline-4">
|
||||
<h4 id="org16d0381"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_inv_matrix_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_inv_matrix_alpha</span>);
|
||||
@ -1048,14 +1048,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org20da2f5" class="outline-4">
|
||||
<h4 id="org20da2f5"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org6f86ae9" class="outline-4">
|
||||
<h4 id="org6f86ae9"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5d9baac" class="outline-4">
|
||||
<h4 id="org5d9baac"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org3ad5f22" class="outline-4">
|
||||
<h4 id="org3ad5f22"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org2c1d75f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3f8955a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1185,7 +1185,7 @@ computed to accelerate the calculations.
|
||||
|
||||
res = qmckl_adjugate(context, <span style="color: #a020f0;">&</span>
|
||||
alpha_num, matA, LDA, <span style="color: #a020f0;">&</span>
|
||||
det_adj_matrix_alpha(1, 1, iwalk, idet), <span style="color: #a020f0;">&</span>
|
||||
det_adj_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet), <span style="color: #a020f0;">&</span>
|
||||
<span style="color: #a020f0;">int</span>(<span style="color: #a020f0;">size</span>(det_adj_matrix_alpha,1),8), <span style="color: #a020f0;">&</span>
|
||||
det_l)
|
||||
|
||||
@ -1217,10 +1217,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd6a1f59" class="outline-4">
|
||||
<h4 id="orgd6a1f59"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org3ea6e7a" class="outline-4">
|
||||
<h4 id="org3ea6e7a"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org1bef350" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2f763ec" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1387,7 +1387,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-08 Sat 15:05</p>
|
||||
<p class="date">Created: 2022-01-12 Wed 18:21</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-08 Sat 15:05 -->
|
||||
<!-- 2022-01-12 Wed 18:21 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Inter-particle distances</title>
|
||||
@ -333,54 +333,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orga31a10e">1. Squared distance</a>
|
||||
<li><a href="#orgcb67bbf">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org6f718c9">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#orge0fd4d0">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org9123ddb">1.1.1. Performance</a></li>
|
||||
<li><a href="#org294d94b">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfec6dd1">2. Distance</a>
|
||||
<li><a href="#orgd5f52c7">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org2e125ed">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orgcbf26a5">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org62bd93d">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org4cf6986">2.1.2. C header</a></li>
|
||||
<li><a href="#org2c4b953">2.1.3. Source</a></li>
|
||||
<li><a href="#org668bb54">2.1.4. Performance</a></li>
|
||||
<li><a href="#org8b49e7e">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org29aceb7">2.1.2. C header</a></li>
|
||||
<li><a href="#org3444886">2.1.3. Source</a></li>
|
||||
<li><a href="#orge3ff41b">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org61e234a">3. Rescaled Distance</a>
|
||||
<li><a href="#orged70006">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgbeab9cb">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org1ea3747">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org2892276">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb42cccf">3.1.2. C header</a></li>
|
||||
<li><a href="#org00c6c90">3.1.3. Source</a></li>
|
||||
<li><a href="#org5e70268">3.1.4. Performance</a></li>
|
||||
<li><a href="#org65dc70c">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org40085d5">3.1.2. C header</a></li>
|
||||
<li><a href="#orgc4fa237">3.1.3. Source</a></li>
|
||||
<li><a href="#org6f3159e">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org134f2da">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org22c6c9f">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org073c9ac">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#orge8770a5">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga31a10e" class="outline-2">
|
||||
<h2 id="orga31a10e"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-orgcb67bbf" class="outline-2">
|
||||
<h2 id="orgcb67bbf"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org6f718c9" class="outline-3">
|
||||
<h3 id="org6f718c9"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-orge0fd4d0" class="outline-3">
|
||||
<h3 id="orge0fd4d0"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
<code>qmckl_distance_sq</code> computes the matrix of the squared distances
|
||||
@ -393,7 +393,7 @@ between all pairs of points in two sets, one point within each set:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org1d27060" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org00e675c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -659,8 +659,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9123ddb" class="outline-4">
|
||||
<h4 id="org9123ddb"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org294d94b" class="outline-4">
|
||||
<h4 id="org294d94b"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-1-1-1">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are
|
||||
@ -670,12 +670,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgfec6dd1" class="outline-2">
|
||||
<h2 id="orgfec6dd1"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-orgd5f52c7" class="outline-2">
|
||||
<h2 id="orgd5f52c7"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org2e125ed" class="outline-3">
|
||||
<h3 id="org2e125ed"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-orgcbf26a5" class="outline-3">
|
||||
<h3 id="orgcbf26a5"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
<code>qmckl_distance</code> computes the matrix of the distances between all
|
||||
@ -693,7 +693,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org0ef0fd0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org61b778f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -794,8 +794,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org62bd93d" class="outline-4">
|
||||
<h4 id="org62bd93d"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org8b49e7e" class="outline-4">
|
||||
<h4 id="org8b49e7e"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -813,8 +813,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4cf6986" class="outline-4">
|
||||
<h4 id="org4cf6986"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org29aceb7" class="outline-4">
|
||||
<h4 id="org29aceb7"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
|
||||
@ -834,8 +834,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c4b953" class="outline-4">
|
||||
<h4 id="org2c4b953"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org3444886" class="outline-4">
|
||||
<h4 id="org3444886"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -1002,8 +1002,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org668bb54" class="outline-4">
|
||||
<h4 id="org668bb54"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orge3ff41b" class="outline-4">
|
||||
<h4 id="orge3ff41b"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1013,12 +1013,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org61e234a" class="outline-2">
|
||||
<h2 id="org61e234a"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-orged70006" class="outline-2">
|
||||
<h2 id="orged70006"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgbeab9cb" class="outline-3">
|
||||
<h3 id="orgbeab9cb"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org1ea3747" class="outline-3">
|
||||
<h3 id="org1ea3747"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled</code> computes the matrix of the rescaled distances between all
|
||||
@ -1036,7 +1036,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org9c0ae46" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4637f53" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1144,8 +1144,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2892276" class="outline-4">
|
||||
<h4 id="org2892276"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org65dc70c" class="outline-4">
|
||||
<h4 id="org65dc70c"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1163,8 +1163,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb42cccf" class="outline-4">
|
||||
<h4 id="orgb42cccf"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org40085d5" class="outline-4">
|
||||
<h4 id="org40085d5"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span> (
|
||||
@ -1185,8 +1185,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org00c6c90" class="outline-4">
|
||||
<h4 id="org00c6c90"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgc4fa237" class="outline-4">
|
||||
<h4 id="orgc4fa237"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_rescaled_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -1356,8 +1356,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5e70268" class="outline-4">
|
||||
<h4 id="org5e70268"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org6f3159e" class="outline-4">
|
||||
<h4 id="org6f3159e"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1366,12 +1366,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org134f2da" class="outline-2">
|
||||
<h2 id="org134f2da"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org22c6c9f" class="outline-2">
|
||||
<h2 id="org22c6c9f"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org073c9ac" class="outline-3">
|
||||
<h3 id="org073c9ac"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-orge8770a5" class="outline-3">
|
||||
<h3 id="orge8770a5"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled_deriv_e</code> computes the matrix of the gradient and laplacian of the
|
||||
@ -1438,7 +1438,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org76747c6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1e99e6b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1776,7 +1776,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-08 Sat 15:05</p>
|
||||
<p class="date">Created: 2022-01-12 Wed 18:21</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-08 Sat 15:05 -->
|
||||
<!-- 2022-01-12 Wed 18:21 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
@ -333,77 +333,77 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org95e85b7">1. Context</a>
|
||||
<li><a href="#org9b2c782">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgde5b9c1">1.1. Data structure</a></li>
|
||||
<li><a href="#org0ce4f8d">1.2. Access functions</a>
|
||||
<li><a href="#orgcf7e8dd">1.1. Data structure</a></li>
|
||||
<li><a href="#org5b81d21">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org5f2dcea">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#orgd54830b">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#orge817491">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#orgbd503f2">1.2.4. Electron coordinates</a></li>
|
||||
<li><a href="#org5f775a4">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org16ba3f4">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#orgdc3d0bd">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org1994d9b">1.2.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb400ef9">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org10667c5">1.4. Test</a></li>
|
||||
<li><a href="#org21075b7">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org857ac1e">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd1e5b44">2. Computation</a>
|
||||
<li><a href="#orgfa6f95e">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgd92e4e8">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orge9213e1">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org1ac6116">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd2ef066">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgbfc4329">2.1.3. Test</a></li>
|
||||
<li><a href="#org204f63d">2.1.1. Get</a></li>
|
||||
<li><a href="#org80df4c1">2.1.2. Compute</a></li>
|
||||
<li><a href="#org7701b9d">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3aa76ba">2.2. Electron-electron rescaled distances</a>
|
||||
<li><a href="#org05788de">2.2. Electron-electron rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org844bf45">2.2.1. Get</a></li>
|
||||
<li><a href="#orgbdcc7a3">2.2.2. Compute</a></li>
|
||||
<li><a href="#org4e6bb0e">2.2.3. Test</a></li>
|
||||
<li><a href="#org69aaeb4">2.2.1. Get</a></li>
|
||||
<li><a href="#org7c47ae6">2.2.2. Compute</a></li>
|
||||
<li><a href="#orga8fec3d">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org53a055c">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#org4e9e427">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org0cf6c52">2.3.1. Get</a></li>
|
||||
<li><a href="#org19019a8">2.3.2. Compute</a></li>
|
||||
<li><a href="#org5bd9b39">2.3.3. Test</a></li>
|
||||
<li><a href="#org23b5c89">2.3.1. Get</a></li>
|
||||
<li><a href="#org9e6f4a7">2.3.2. Compute</a></li>
|
||||
<li><a href="#org4547a6c">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb8ab492">2.4. Electron-electron potential</a>
|
||||
<li><a href="#org0cc177c">2.4. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgf73a8cd">2.4.1. Get</a></li>
|
||||
<li><a href="#org03c8df8">2.4.2. Compute</a></li>
|
||||
<li><a href="#org862b71a">2.4.3. Test</a></li>
|
||||
<li><a href="#org347b33f">2.4.1. Get</a></li>
|
||||
<li><a href="#org193f984">2.4.2. Compute</a></li>
|
||||
<li><a href="#orge8a33ec">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org24a9b3f">2.5. Electron-nucleus distances</a>
|
||||
<li><a href="#org6989fb6">2.5. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgf2e1e69">2.5.1. Get</a></li>
|
||||
<li><a href="#org1517ebf">2.5.2. Compute</a></li>
|
||||
<li><a href="#org446cff3">2.5.3. Test</a></li>
|
||||
<li><a href="#org2198e3e">2.5.1. Get</a></li>
|
||||
<li><a href="#org00eb6ca">2.5.2. Compute</a></li>
|
||||
<li><a href="#orgc2d4ab0">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdcbbc9e">2.6. Electron-nucleus rescaled distances</a>
|
||||
<li><a href="#org8af646f">2.6. Electron-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org70d730c">2.6.1. Get</a></li>
|
||||
<li><a href="#org3068c17">2.6.2. Compute</a></li>
|
||||
<li><a href="#org94da008">2.6.3. Test</a></li>
|
||||
<li><a href="#org8d82d09">2.6.1. Get</a></li>
|
||||
<li><a href="#orgd0a3ca3">2.6.2. Compute</a></li>
|
||||
<li><a href="#org68acfa8">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga191153">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#orgd239e1f">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#orgf7d24d2">2.7.1. Get</a></li>
|
||||
<li><a href="#orgbf9bb7e">2.7.2. Compute</a></li>
|
||||
<li><a href="#orgf3b26c9">2.7.3. Test</a></li>
|
||||
<li><a href="#org763cccb">2.7.1. Get</a></li>
|
||||
<li><a href="#org7a0abe0">2.7.2. Compute</a></li>
|
||||
<li><a href="#org3a5853b">2.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga31b91d">2.8. Electron-nucleus potential</a>
|
||||
<li><a href="#org464462c">2.8. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org429a4b0">2.8.1. Get</a></li>
|
||||
<li><a href="#orgc7675e8">2.8.2. Compute</a></li>
|
||||
<li><a href="#org02530a9">2.8.3. Test</a></li>
|
||||
<li><a href="#org966064b">2.8.1. Get</a></li>
|
||||
<li><a href="#orgdc4e3b5">2.8.2. Compute</a></li>
|
||||
<li><a href="#orgc4e716f">2.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -412,8 +412,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org95e85b7" class="outline-2">
|
||||
<h2 id="org95e85b7"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org9b2c782" class="outline-2">
|
||||
<h2 id="org9b2c782"><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:
|
||||
@ -626,8 +626,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgde5b9c1" class="outline-3">
|
||||
<h3 id="orgde5b9c1"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgcf7e8dd" class="outline-3">
|
||||
<h3 id="orgcf7e8dd"><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> {
|
||||
@ -706,8 +706,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0ce4f8d" class="outline-3">
|
||||
<h3 id="org0ce4f8d"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org5b81d21" class="outline-3">
|
||||
<h3 id="org5b81d21"><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
|
||||
@ -719,12 +719,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5f2dcea" class="outline-4">
|
||||
<h4 id="org5f2dcea"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org5f775a4" class="outline-4">
|
||||
<h4 id="org5f775a4"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd54830b" class="outline-4">
|
||||
<h4 id="orgd54830b"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org16ba3f4" class="outline-4">
|
||||
<h4 id="org16ba3f4"><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
|
||||
@ -733,12 +733,12 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge817491" class="outline-4">
|
||||
<h4 id="orge817491"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
<div id="outline-container-orgdc3d0bd" class="outline-4">
|
||||
<h4 id="orgdc3d0bd"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbd503f2" class="outline-4">
|
||||
<h4 id="orgbd503f2"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org1994d9b" class="outline-4">
|
||||
<h4 id="org1994d9b"><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
|
||||
@ -782,8 +782,8 @@ The order of the indices is:
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgb400ef9" class="outline-3">
|
||||
<h3 id="orgb400ef9"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org21075b7" class="outline-3">
|
||||
<h3 id="org21075b7"><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
|
||||
@ -870,8 +870,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org10667c5" class="outline-3">
|
||||
<h3 id="org10667c5"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org857ac1e" class="outline-3">
|
||||
<h3 id="org857ac1e"><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>*/
|
||||
@ -977,8 +977,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd1e5b44" class="outline-2">
|
||||
<h2 id="orgd1e5b44"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgfa6f95e" class="outline-2">
|
||||
<h2 id="orgfa6f95e"><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
|
||||
@ -991,12 +991,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd92e4e8" class="outline-3">
|
||||
<h3 id="orgd92e4e8"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orge9213e1" class="outline-3">
|
||||
<h3 id="orge9213e1"><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-org1ac6116" class="outline-4">
|
||||
<h4 id="org1ac6116"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org204f63d" class="outline-4">
|
||||
<h4 id="org204f63d"><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>);
|
||||
@ -1005,10 +1005,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd2ef066" class="outline-4">
|
||||
<h4 id="orgd2ef066"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org80df4c1" class="outline-4">
|
||||
<h4 id="org80df4c1"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org2e95c64" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org180a6e2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1112,8 +1112,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbfc4329" class="outline-4">
|
||||
<h4 id="orgbfc4329"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org7701b9d" class="outline-4">
|
||||
<h4 id="org7701b9d"><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>));
|
||||
@ -1147,8 +1147,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3aa76ba" class="outline-3">
|
||||
<h3 id="org3aa76ba"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div id="outline-container-org05788de" class="outline-3">
|
||||
<h3 id="org05788de"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
<code>ee_distance_rescaled</code> stores the matrix of the rescaled distances between all
|
||||
@ -1166,8 +1166,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org844bf45" class="outline-4">
|
||||
<h4 id="org844bf45"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org69aaeb4" class="outline-4">
|
||||
<h4 id="org69aaeb4"><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>);
|
||||
@ -1176,10 +1176,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbdcc7a3" class="outline-4">
|
||||
<h4 id="orgbdcc7a3"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org7c47ae6" class="outline-4">
|
||||
<h4 id="org7c47ae6"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org04689d6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3579d81" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1292,8 +1292,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4e6bb0e" class="outline-4">
|
||||
<h4 id="org4e6bb0e"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orga8fec3d" class="outline-4">
|
||||
<h4 id="orga8fec3d"><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>));
|
||||
@ -1327,8 +1327,8 @@ rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance_rescaled);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org53a055c" class="outline-3">
|
||||
<h3 id="org53a055c"><span class="section-number-3">2.3</span> Electron-electron rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div id="outline-container-org4e9e427" class="outline-3">
|
||||
<h3 id="org4e9e427"><span class="section-number-3">2.3</span> Electron-electron rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
@ -1340,8 +1340,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0cf6c52" class="outline-4">
|
||||
<h4 id="org0cf6c52"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org23b5c89" class="outline-4">
|
||||
<h4 id="org23b5c89"><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_ee_distance_rescaled_deriv_e</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_deriv_e</span>);
|
||||
@ -1350,10 +1350,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org19019a8" class="outline-4">
|
||||
<h4 id="org19019a8"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org9e6f4a7" class="outline-4">
|
||||
<h4 id="org9e6f4a7"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org447ba5e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9fb2381" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1466,8 +1466,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5bd9b39" class="outline-4">
|
||||
<h4 id="org5bd9b39"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org4547a6c" class="outline-4">
|
||||
<h4 id="org4547a6c"><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: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1502,8 +1502,8 @@ rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescal
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb8ab492" class="outline-3">
|
||||
<h3 id="orgb8ab492"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org0cc177c" class="outline-3">
|
||||
<h3 id="org0cc177c"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
<code>ee_pot</code> calculates the <code>ee</code> potential energy.
|
||||
@ -1521,8 +1521,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf73a8cd" class="outline-4">
|
||||
<h4 id="orgf73a8cd"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org347b33f" class="outline-4">
|
||||
<h4 id="org347b33f"><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_ee_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ee_pot</span>);
|
||||
@ -1531,10 +1531,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org03c8df8" class="outline-4">
|
||||
<h4 id="org03c8df8"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org193f984" class="outline-4">
|
||||
<h4 id="org193f984"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org0fb04c5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1e44a3b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1650,8 +1650,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org862b71a" class="outline-4">
|
||||
<h4 id="org862b71a"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orge8a33ec" class="outline-4">
|
||||
<h4 id="orge8a33ec"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_pot</span>[walk_num];
|
||||
@ -1663,12 +1663,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org24a9b3f" class="outline-3">
|
||||
<h3 id="org24a9b3f"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org6989fb6" class="outline-3">
|
||||
<h3 id="org6989fb6"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
</div>
|
||||
<div id="outline-container-orgf2e1e69" class="outline-4">
|
||||
<h4 id="orgf2e1e69"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-org2198e3e" class="outline-4">
|
||||
<h4 id="org2198e3e"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<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>);
|
||||
@ -1677,10 +1677,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1517ebf" class="outline-4">
|
||||
<h4 id="org1517ebf"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-org00eb6ca" class="outline-4">
|
||||
<h4 id="org00eb6ca"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="org7f4f6eb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfb81d61" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1805,8 +1805,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org446cff3" class="outline-4">
|
||||
<h4 id="org446cff3"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-orgc2d4ab0" class="outline-4">
|
||||
<h4 id="orgc2d4ab0"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-5-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -1854,8 +1854,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdcbbc9e" class="outline-3">
|
||||
<h3 id="orgdcbbc9e"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org8af646f" class="outline-3">
|
||||
<h3 id="org8af646f"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
<code>en_distance_rescaled</code> stores the matrix of the rescaled distances between
|
||||
@ -1873,8 +1873,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org70d730c" class="outline-4">
|
||||
<h4 id="org70d730c"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-org8d82d09" class="outline-4">
|
||||
<h4 id="org8d82d09"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-6-1">
|
||||
<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>);
|
||||
@ -1883,10 +1883,10 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3068c17" class="outline-4">
|
||||
<h4 id="org3068c17"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd0a3ca3" class="outline-4">
|
||||
<h4 id="orgd0a3ca3"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="orgae22471" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge29a19e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2026,8 +2026,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org94da008" class="outline-4">
|
||||
<h4 id="org94da008"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-org68acfa8" class="outline-4">
|
||||
<h4 id="org68acfa8"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-6-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -2075,8 +2075,8 @@ rc = qmckl_get_electron_en_distance_rescaled(context, &(en_distance_rescaled
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga191153" class="outline-3">
|
||||
<h3 id="orga191153"><span class="section-number-3">2.7</span> Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div id="outline-container-orgd239e1f" class="outline-3">
|
||||
<h3 id="orgd239e1f"><span class="section-number-3">2.7</span> Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div class="outline-text-3" id="text-2-7">
|
||||
<p>
|
||||
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
@ -2088,8 +2088,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf7d24d2" class="outline-4">
|
||||
<h4 id="orgf7d24d2"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-org763cccb" class="outline-4">
|
||||
<h4 id="org763cccb"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-7-1">
|
||||
<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_deriv_e</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_deriv_e</span>);
|
||||
@ -2098,10 +2098,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbf9bb7e" class="outline-4">
|
||||
<h4 id="orgbf9bb7e"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-org7a0abe0" class="outline-4">
|
||||
<h4 id="org7a0abe0"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="org15c48ca" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org13ba78a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2242,8 +2242,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf3b26c9" class="outline-4">
|
||||
<h4 id="orgf3b26c9"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-org3a5853b" class="outline-4">
|
||||
<h4 id="org3a5853b"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-7-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -2295,8 +2295,8 @@ rc = qmckl_get_electron_en_distance_rescaled_deriv_e(context, &(en_distance_
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga31b91d" class="outline-3">
|
||||
<h3 id="orga31b91d"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org464462c" class="outline-3">
|
||||
<h3 id="org464462c"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div class="outline-text-3" id="text-2-8">
|
||||
<p>
|
||||
<code>en_potential</code> stores the <code>en</code> potential energy
|
||||
@ -2314,8 +2314,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org429a4b0" class="outline-4">
|
||||
<h4 id="org429a4b0"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-org966064b" class="outline-4">
|
||||
<h4 id="org966064b"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-8-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">en_pot</span>);
|
||||
@ -2324,10 +2324,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc7675e8" class="outline-4">
|
||||
<h4 id="orgc7675e8"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-orgdc4e3b5" class="outline-4">
|
||||
<h4 id="orgdc4e3b5"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="orgcb97131" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgef4f987" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2461,8 +2461,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org02530a9" class="outline-4">
|
||||
<h4 id="org02530a9"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-orgc4e716f" class="outline-4">
|
||||
<h4 id="orgc4e716f"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-8-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_pot</span>[walk_num];
|
||||
@ -2478,7 +2478,7 @@ rc = qmckl_get_electron_en_potential(context, &(en_pot[0]));
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-08 Sat 15:05</p>
|
||||
<p class="date">Created: 2022-01-12 Wed 18:21</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-08 Sat 15:05 -->
|
||||
<!-- 2022-01-12 Wed 18:21 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Error handling</title>
|
||||
@ -311,17 +311,17 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org7f32870">1. Decoding errors</a></li>
|
||||
<li><a href="#orgf04de41">2. Data structure in context</a></li>
|
||||
<li><a href="#org733e1e4">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org083bef0">4. Get the error</a></li>
|
||||
<li><a href="#org2d5521c">5. Failing</a></li>
|
||||
<li><a href="#orgbf041f6">1. Decoding errors</a></li>
|
||||
<li><a href="#org745cee8">2. Data structure in context</a></li>
|
||||
<li><a href="#org9bfc335">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgff73e5d">4. Get the error</a></li>
|
||||
<li><a href="#orgd506fda">5. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f32870" class="outline-2">
|
||||
<h2 id="org7f32870"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-orgbf041f6" class="outline-2">
|
||||
<h2 id="orgbf041f6"><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
|
||||
@ -451,8 +451,8 @@ The text strings are extracted from the previous table.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf04de41" class="outline-2">
|
||||
<h2 id="orgf04de41"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org745cee8" class="outline-2">
|
||||
<h2 id="org745cee8"><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
|
||||
@ -475,8 +475,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org733e1e4" class="outline-2">
|
||||
<h2 id="org733e1e4"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org9bfc335" class="outline-2">
|
||||
<h2 id="org9bfc335"><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>.
|
||||
@ -522,8 +522,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org083bef0" class="outline-2">
|
||||
<h2 id="org083bef0"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-orgff73e5d" class="outline-2">
|
||||
<h2 id="orgff73e5d"><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
|
||||
@ -575,8 +575,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2d5521c" class="outline-2">
|
||||
<h2 id="org2d5521c"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-orgd506fda" class="outline-2">
|
||||
<h2 id="orgd506fda"><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
|
||||
@ -639,7 +639,7 @@ 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: 2022-01-08 Sat 15:05</p>
|
||||
<p class="date">Created: 2022-01-12 Wed 18:21</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-08 Sat 15:05 -->
|
||||
<!-- 2022-01-12 Wed 18:21 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Jastrow Factor</title>
|
||||
@ -333,100 +333,100 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org4f9f322">1. Context</a>
|
||||
<li><a href="#orgf37ba69">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgfa46096">1.1. Data structure</a></li>
|
||||
<li><a href="#orgbdfdc3b">1.2. Access functions</a></li>
|
||||
<li><a href="#org8fff98d">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgcf1552d">1.4. Test</a></li>
|
||||
<li><a href="#org85db1b8">1.1. Data structure</a></li>
|
||||
<li><a href="#org95799bb">1.2. Access functions</a></li>
|
||||
<li><a href="#org7db4538">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgb6447e2">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3952ac3">2. Computation</a>
|
||||
<li><a href="#org4ad5848">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org34e190b">2.1. Asymptotic component for \(f_{ee}\)</a>
|
||||
<li><a href="#orga05a36b">2.1. Asymptotic component for \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org07e477b">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd7f0e58">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgdbd3889">2.1.3. Test</a></li>
|
||||
<li><a href="#orgbfcd55a">2.1.1. Get</a></li>
|
||||
<li><a href="#org7e35bc2">2.1.2. Compute</a></li>
|
||||
<li><a href="#org57d5258">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7bb7b73">2.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<li><a href="#org4ef7025">2.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org3193f29">2.2.1. Get</a></li>
|
||||
<li><a href="#org609aa86">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgb44e8c2">2.2.3. Test</a></li>
|
||||
<li><a href="#orga594657">2.2.1. Get</a></li>
|
||||
<li><a href="#orgb24538e">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgf9ca132">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgddc6384">2.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<li><a href="#org0a09385">2.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org2a536f5">2.3.1. Get</a></li>
|
||||
<li><a href="#orge3b0759">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgc44544f">2.3.3. Test</a></li>
|
||||
<li><a href="#orgc97532c">2.3.1. Get</a></li>
|
||||
<li><a href="#orgdf6971b">2.3.2. Compute</a></li>
|
||||
<li><a href="#org88e1c29">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdc5d588">2.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<li><a href="#orgce87d7f">2.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgbb36216">2.4.1. Get</a></li>
|
||||
<li><a href="#orgce4e66e">2.4.2. Compute</a></li>
|
||||
<li><a href="#org9c57178">2.4.3. Test</a></li>
|
||||
<li><a href="#orgfa330f0">2.4.1. Get</a></li>
|
||||
<li><a href="#org0bd2f6f">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgfd56139">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc6a67c6">2.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<li><a href="#org2814765">2.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgb9cdeda">2.5.1. Get</a></li>
|
||||
<li><a href="#org5992da1">2.5.2. Compute</a></li>
|
||||
<li><a href="#org3536663">2.5.3. Test</a></li>
|
||||
<li><a href="#orgf11381e">2.5.1. Get</a></li>
|
||||
<li><a href="#org7887407">2.5.2. Compute</a></li>
|
||||
<li><a href="#org462b3ec">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org747d5b8">2.6. Electron-electron rescaled distances for each order</a>
|
||||
<li><a href="#org39f069f">2.6. Electron-electron rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#org6e54bac">2.6.1. Get</a></li>
|
||||
<li><a href="#org32889f9">2.6.2. Compute</a></li>
|
||||
<li><a href="#org8709d8b">2.6.3. Test</a></li>
|
||||
<li><a href="#orgb1a646b">2.6.1. Get</a></li>
|
||||
<li><a href="#orgff7ac44">2.6.2. Compute</a></li>
|
||||
<li><a href="#orgcbb5f99">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org79046e4">2.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#org777b9d5">2.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org76612b5">2.7.1. Get</a></li>
|
||||
<li><a href="#org9b4f410">2.7.2. Compute</a></li>
|
||||
<li><a href="#orge5442e6">2.7.3. Test</a></li>
|
||||
<li><a href="#orgf0babcf">2.7.1. Get</a></li>
|
||||
<li><a href="#org119cfcc">2.7.2. Compute</a></li>
|
||||
<li><a href="#orgf61027f">2.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7069ed7">2.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<li><a href="#org5344888">2.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#orgc580f8d">2.8.1. Get</a></li>
|
||||
<li><a href="#org2909091">2.8.2. Compute</a></li>
|
||||
<li><a href="#orgfba27c1">2.8.3. Test</a></li>
|
||||
<li><a href="#orgca2bf9c">2.8.1. Get</a></li>
|
||||
<li><a href="#org0208676">2.8.2. Compute</a></li>
|
||||
<li><a href="#orgdc85b98">2.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1264cfe">2.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#org87e4278">2.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgdc4a267">2.9.1. Get</a></li>
|
||||
<li><a href="#org6f5d348">2.9.2. Compute</a></li>
|
||||
<li><a href="#orgb2b5773">2.9.3. Test</a></li>
|
||||
<li><a href="#orgdc01128">2.9.1. Get</a></li>
|
||||
<li><a href="#org6d44345">2.9.2. Compute</a></li>
|
||||
<li><a href="#orga3f2110">2.9.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdf981a9">2.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org54169ed">2.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org1c9cdea">2.10.1. Get</a></li>
|
||||
<li><a href="#orge9fbd8a">2.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#orgec2cc37">2.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#orga8a6938">2.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org8d77d2d">2.10.5. Test</a></li>
|
||||
<li><a href="#org7be97f2">2.10.1. Get</a></li>
|
||||
<li><a href="#org763096f">2.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#org638f430">2.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#org99c7f91">2.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org618d864">2.10.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8964e9f">2.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org94cd6a9">2.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgeafd81b">2.11.1. Get</a></li>
|
||||
<li><a href="#org450b432">2.11.2. Compute</a></li>
|
||||
<li><a href="#org96b6c99">2.11.3. Test</a></li>
|
||||
<li><a href="#orgda71e97">2.11.1. Get</a></li>
|
||||
<li><a href="#org6859cf3">2.11.2. Compute</a></li>
|
||||
<li><a href="#org51b4af1">2.11.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgae52977">2.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<li><a href="#org7bb4964">2.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<ul>
|
||||
<li><a href="#orgacbdc4c">2.12.1. Get</a></li>
|
||||
<li><a href="#orgf7cc197">2.12.2. Compute</a></li>
|
||||
<li><a href="#org88a7ea2">2.12.3. Test</a></li>
|
||||
<li><a href="#org7933396">2.12.1. Get</a></li>
|
||||
<li><a href="#org21e4981">2.12.2. Compute</a></li>
|
||||
<li><a href="#org8e7116e">2.12.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -435,14 +435,14 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4f9f322" class="outline-2">
|
||||
<h2 id="org4f9f322"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgf37ba69" class="outline-2">
|
||||
<h2 id="orgf37ba69"><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:
|
||||
</p>
|
||||
|
||||
<table id="org23b5326" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org65a6ada" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -770,7 +770,7 @@ For H2O we have the following data:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org7ae0486"><span style="color: #a020f0;">import</span> numpy <span style="color: #a020f0;">as</span> np
|
||||
<pre class="src src-python" id="orgad771d7"><span style="color: #a020f0;">import</span> numpy <span style="color: #a020f0;">as</span> np
|
||||
|
||||
<span style="color: #a0522d;">elec_num</span> = 10
|
||||
<span style="color: #a0522d;">nucl_num</span> = 2
|
||||
@ -920,8 +920,8 @@ For H2O we have the following data:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfa46096" class="outline-3">
|
||||
<h3 id="orgfa46096"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org85db1b8" class="outline-3">
|
||||
<h3 id="org85db1b8"><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_jastrow_struct</span>{
|
||||
@ -1008,8 +1008,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbdfdc3b" class="outline-3">
|
||||
<h3 id="orgbdfdc3b"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org95799bb" class="outline-3">
|
||||
<h3 id="org95799bb"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Along with these core functions, calculation of the jastrow factor
|
||||
@ -1029,8 +1029,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8fff98d" class="outline-3">
|
||||
<h3 id="org8fff98d"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org7db4538" class="outline-3">
|
||||
<h3 id="org7db4538"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To prepare for the Jastrow and its derivative, all the following functions need to be
|
||||
@ -1056,8 +1056,8 @@ are precontracted using BLAS LEVEL 3 operations for an optimal FLOP count.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcf1552d" class="outline-3">
|
||||
<h3 id="orgcf1552d"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgb6447e2" class="outline-3">
|
||||
<h3 id="orgb6447e2"><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>*/
|
||||
@ -1232,8 +1232,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3952ac3" class="outline-2">
|
||||
<h2 id="org3952ac3"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org4ad5848" class="outline-2">
|
||||
<h2 id="org4ad5848"><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
|
||||
@ -1246,8 +1246,8 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org34e190b" class="outline-3">
|
||||
<h3 id="org34e190b"><span class="section-number-3">2.1</span> Asymptotic component for \(f_{ee}\)</h3>
|
||||
<div id="outline-container-orga05a36b" class="outline-3">
|
||||
<h3 id="orga05a36b"><span class="section-number-3">2.1</span> Asymptotic component for \(f_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Calculate the asymptotic component <code>asymp_jasb</code> to be substracted from the final
|
||||
@ -1262,8 +1262,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org07e477b" class="outline-4">
|
||||
<h4 id="org07e477b"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgbfcd55a" class="outline-4">
|
||||
<h4 id="orgbfcd55a"><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_jastrow_asymp_jasb</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;">asymp_jasb</span>);
|
||||
@ -1272,10 +1272,10 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd7f0e58" class="outline-4">
|
||||
<h4 id="orgd7f0e58"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org7e35bc2" class="outline-4">
|
||||
<h4 id="org7e35bc2"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgc95e75f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdc73ce4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1388,8 +1388,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgdbd3889" class="outline-4">
|
||||
<h4 id="orgdbd3889"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org57d5258" class="outline-4">
|
||||
<h4 id="org57d5258"><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>));
|
||||
@ -1441,8 +1441,8 @@ rc = qmckl_get_jastrow_asymp_jasb(context, asymp_jasb);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7bb7b73" class="outline-3">
|
||||
<h3 id="org7bb7b73"><span class="section-number-3">2.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div id="outline-container-org4ef7025" class="outline-3">
|
||||
<h3 id="org4ef7025"><span class="section-number-3">2.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_ee</code> using the <code>asymp_jasb</code>
|
||||
@ -1457,8 +1457,8 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org3193f29" class="outline-4">
|
||||
<h4 id="org3193f29"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orga594657" class="outline-4">
|
||||
<h4 id="orga594657"><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_jastrow_factor_ee</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;">factor_ee</span>);
|
||||
@ -1467,10 +1467,10 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org609aa86" class="outline-4">
|
||||
<h4 id="org609aa86"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb24538e" class="outline-4">
|
||||
<h4 id="orgb24538e"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgbe8f9a9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org11f3663" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1645,8 +1645,8 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgb44e8c2" class="outline-4">
|
||||
<h4 id="orgb44e8c2"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgf9ca132" class="outline-4">
|
||||
<h4 id="orgf9ca132"><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;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -1664,8 +1664,8 @@ rc = qmckl_get_jastrow_factor_ee(context, factor_ee);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgddc6384" class="outline-3">
|
||||
<h3 id="orgddc6384"><span class="section-number-3">2.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div id="outline-container-org0a09385" class="outline-3">
|
||||
<h3 id="org0a09385"><span class="section-number-3">2.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
Calculate the derivative of the <code>factor_ee</code> using the <code>ee_distance_rescaled</code> and
|
||||
@ -1680,8 +1680,8 @@ TODO: Add equation
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org2a536f5" class="outline-4">
|
||||
<h4 id="org2a536f5"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgc97532c" class="outline-4">
|
||||
<h4 id="orgc97532c"><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_jastrow_factor_ee_deriv_e</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;">factor_ee_deriv_e</span>);
|
||||
@ -1690,10 +1690,10 @@ TODO: Add equation
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge3b0759" class="outline-4">
|
||||
<h4 id="orge3b0759"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgdf6971b" class="outline-4">
|
||||
<h4 id="orgdf6971b"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orgea49370" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgabdc304" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1908,8 +1908,8 @@ TODO: Add equation
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgc44544f" class="outline-4">
|
||||
<h4 id="orgc44544f"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org88e1c29" class="outline-4">
|
||||
<h4 id="org88e1c29"><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;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -1931,8 +1931,8 @@ rc = qmckl_get_jastrow_factor_ee_deriv_e(context, &(factor_ee_deriv_e[0][0][
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdc5d588" class="outline-3">
|
||||
<h3 id="orgdc5d588"><span class="section-number-3">2.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div id="outline-container-orgce87d7f" class="outline-3">
|
||||
<h3 id="orgce87d7f"><span class="section-number-3">2.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_en</code> using the <code>aord_vector</code>
|
||||
@ -1947,8 +1947,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgbb36216" class="outline-4">
|
||||
<h4 id="orgbb36216"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgfa330f0" class="outline-4">
|
||||
<h4 id="orgfa330f0"><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_jastrow_factor_en</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;">factor_en</span>);
|
||||
@ -1957,10 +1957,10 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgce4e66e" class="outline-4">
|
||||
<h4 id="orgce4e66e"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org0bd2f6f" class="outline-4">
|
||||
<h4 id="org0bd2f6f"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="orgc21f75f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc8bfa30" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2142,8 +2142,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org9c57178" class="outline-4">
|
||||
<h4 id="org9c57178"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orgfd56139" class="outline-4">
|
||||
<h4 id="orgfd56139"><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: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -2161,8 +2161,8 @@ rc = qmckl_get_jastrow_factor_en(context, factor_en);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc6a67c6" class="outline-3">
|
||||
<h3 id="orgc6a67c6"><span class="section-number-3">2.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div id="outline-container-org2814765" class="outline-3">
|
||||
<h3 id="org2814765"><span class="section-number-3">2.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_en_deriv_e</code> derivative
|
||||
@ -2175,8 +2175,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb9cdeda" class="outline-4">
|
||||
<h4 id="orgb9cdeda"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-orgf11381e" class="outline-4">
|
||||
<h4 id="orgf11381e"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_factor_en_deriv_e</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;">factor_en_deriv_e</span>);
|
||||
@ -2185,10 +2185,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5992da1" class="outline-4">
|
||||
<h4 id="org5992da1"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-org7887407" class="outline-4">
|
||||
<h4 id="org7887407"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="orgaa44ce0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org50f53fb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2409,8 +2409,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org3536663" class="outline-4">
|
||||
<h4 id="org3536663"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-org462b3ec" class="outline-4">
|
||||
<h4 id="org462b3ec"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-5-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -2432,8 +2432,8 @@ rc = qmckl_get_jastrow_factor_en_deriv_e(context, &(factor_en_deriv_e[0][0][
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org747d5b8" class="outline-3">
|
||||
<h3 id="org747d5b8"><span class="section-number-3">2.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div id="outline-container-org39f069f" class="outline-3">
|
||||
<h3 id="org39f069f"><span class="section-number-3">2.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
<code>een_rescaled_e</code> stores the table of the rescaled distances between all
|
||||
@ -2451,8 +2451,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6e54bac" class="outline-4">
|
||||
<h4 id="org6e54bac"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-orgb1a646b" class="outline-4">
|
||||
<h4 id="orgb1a646b"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_een_rescaled_e</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>);
|
||||
@ -2461,10 +2461,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org32889f9" class="outline-4">
|
||||
<h4 id="org32889f9"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-orgff7ac44" class="outline-4">
|
||||
<h4 id="orgff7ac44"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="org3c5284c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org251e2b2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2638,8 +2638,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8709d8b" class="outline-4">
|
||||
<h4 id="org8709d8b"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-orgcbb5f99" class="outline-4">
|
||||
<h4 id="orgcbb5f99"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-6-3">
|
||||
<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>));
|
||||
@ -2662,8 +2662,8 @@ rc = qmckl_get_jastrow_een_rescaled_e(context, &(een_rescaled_e[0][0][0][0])
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org79046e4" class="outline-3">
|
||||
<h3 id="org79046e4"><span class="section-number-3">2.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-org777b9d5" class="outline-3">
|
||||
<h3 id="org777b9d5"><span class="section-number-3">2.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div class="outline-text-3" id="text-2-7">
|
||||
<p>
|
||||
<code>een_rescaled_e_deriv_e</code> stores the table of the derivatives of the
|
||||
@ -2678,8 +2678,8 @@ TODO: write formulae
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org76612b5" class="outline-4">
|
||||
<h4 id="org76612b5"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-orgf0babcf" class="outline-4">
|
||||
<h4 id="orgf0babcf"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-7-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_een_rescaled_e_deriv_e</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>);
|
||||
@ -2688,10 +2688,10 @@ TODO: write formulae
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9b4f410" class="outline-4">
|
||||
<h4 id="org9b4f410"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-org119cfcc" class="outline-4">
|
||||
<h4 id="org119cfcc"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="org3d280ea" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org37fcd4c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2878,8 +2878,8 @@ TODO: write formulae
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orge5442e6" class="outline-4">
|
||||
<h4 id="orge5442e6"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-orgf61027f" class="outline-4">
|
||||
<h4 id="orgf61027f"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-7-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">//<span style="color: #b22222;">assert(qmckl_electron_provided(context));</span>
|
||||
@ -2899,8 +2899,8 @@ rc = qmckl_get_jastrow_een_rescaled_e_deriv_e(context, &(een_rescaled_e_deri
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7069ed7" class="outline-3">
|
||||
<h3 id="org7069ed7"><span class="section-number-3">2.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div id="outline-container-org5344888" class="outline-3">
|
||||
<h3 id="org5344888"><span class="section-number-3">2.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div class="outline-text-3" id="text-2-8">
|
||||
<p>
|
||||
<code>een_rescaled_n</code> stores the table of the rescaled distances between
|
||||
@ -2918,8 +2918,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc580f8d" class="outline-4">
|
||||
<h4 id="orgc580f8d"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-orgca2bf9c" class="outline-4">
|
||||
<h4 id="orgca2bf9c"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-8-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_een_rescaled_n</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>);
|
||||
@ -2928,10 +2928,10 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2909091" class="outline-4">
|
||||
<h4 id="org2909091"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org0208676" class="outline-4">
|
||||
<h4 id="org0208676"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="org6d48cd0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1a951d4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3095,8 +3095,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfba27c1" class="outline-4">
|
||||
<h4 id="orgfba27c1"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-orgdc85b98" class="outline-4">
|
||||
<h4 id="orgdc85b98"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-8-3">
|
||||
<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>));
|
||||
@ -3118,8 +3118,8 @@ rc = qmckl_get_jastrow_een_rescaled_n(context, &(een_rescaled_n[0][0][0][0])
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1264cfe" class="outline-3">
|
||||
<h3 id="org1264cfe"><span class="section-number-3">2.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-org87e4278" class="outline-3">
|
||||
<h3 id="org87e4278"><span class="section-number-3">2.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div class="outline-text-3" id="text-2-9">
|
||||
<p>
|
||||
<code>een_rescaled_n_deriv_e</code> stores the table of the rescaled distances between
|
||||
@ -3128,8 +3128,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgdc4a267" class="outline-4">
|
||||
<h4 id="orgdc4a267"><span class="section-number-4">2.9.1</span> Get</h4>
|
||||
<div id="outline-container-orgdc01128" class="outline-4">
|
||||
<h4 id="orgdc01128"><span class="section-number-4">2.9.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-9-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_een_rescaled_n_deriv_e</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>);
|
||||
@ -3138,10 +3138,10 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6f5d348" class="outline-4">
|
||||
<h4 id="org6f5d348"><span class="section-number-4">2.9.2</span> Compute</h4>
|
||||
<div id="outline-container-org6d44345" class="outline-4">
|
||||
<h4 id="org6d44345"><span class="section-number-4">2.9.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-9-2">
|
||||
<table id="org199ae1f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org65d867a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3351,8 +3351,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb2b5773" class="outline-4">
|
||||
<h4 id="orgb2b5773"><span class="section-number-4">2.9.3</span> Test</h4>
|
||||
<div id="outline-container-orga3f2110" class="outline-4">
|
||||
<h4 id="orga3f2110"><span class="section-number-4">2.9.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-9-3">
|
||||
<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>));
|
||||
@ -3374,8 +3374,8 @@ rc = qmckl_get_jastrow_een_rescaled_n_deriv_e(context, &(een_rescaled_n_deri
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdf981a9" class="outline-3">
|
||||
<h3 id="orgdf981a9"><span class="section-number-3">2.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-org54169ed" class="outline-3">
|
||||
<h3 id="org54169ed"><span class="section-number-3">2.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-10">
|
||||
<p>
|
||||
Prepare <code>cord_vect_full</code> and <code>lkpm_combined_index</code> tables required for the
|
||||
@ -3384,8 +3384,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1c9cdea" class="outline-4">
|
||||
<h4 id="org1c9cdea"><span class="section-number-4">2.10.1</span> Get</h4>
|
||||
<div id="outline-container-org7be97f2" class="outline-4">
|
||||
<h4 id="org7be97f2"><span class="section-number-4">2.10.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-10-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_dim_cord_vect</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">int64_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">dim_cord_vect</span>);
|
||||
@ -3396,10 +3396,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge9fbd8a" class="outline-4">
|
||||
<h4 id="orge9fbd8a"><span class="section-number-4">2.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div id="outline-container-org763096f" class="outline-4">
|
||||
<h4 id="org763096f"><span class="section-number-4">2.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div class="outline-text-4" id="text-2-10-2">
|
||||
<table id="org1378cdc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc8c4a31" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3497,10 +3497,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgec2cc37" class="outline-4">
|
||||
<h4 id="orgec2cc37"><span class="section-number-4">2.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div id="outline-container-org638f430" class="outline-4">
|
||||
<h4 id="org638f430"><span class="section-number-4">2.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div class="outline-text-4" id="text-2-10-3">
|
||||
<table id="orgd5fe458" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org07c0b45" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3634,10 +3634,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orga8a6938" class="outline-4">
|
||||
<h4 id="orga8a6938"><span class="section-number-4">2.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div id="outline-container-org99c7f91" class="outline-4">
|
||||
<h4 id="org99c7f91"><span class="section-number-4">2.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div class="outline-text-4" id="text-2-10-4">
|
||||
<table id="org5b6656a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org68970ce" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3755,8 +3755,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org8d77d2d" class="outline-4">
|
||||
<h4 id="org8d77d2d"><span class="section-number-4">2.10.5</span> Test</h4>
|
||||
<div id="outline-container-org618d864" class="outline-4">
|
||||
<h4 id="org618d864"><span class="section-number-4">2.10.5</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-10-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">//<span style="color: #b22222;">assert(qmckl_electron_provided(context));</span>
|
||||
@ -3768,8 +3768,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8964e9f" class="outline-3">
|
||||
<h3 id="org8964e9f"><span class="section-number-3">2.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-org94cd6a9" class="outline-3">
|
||||
<h3 id="org94cd6a9"><span class="section-number-3">2.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-11">
|
||||
<p>
|
||||
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een</code>
|
||||
@ -3781,8 +3781,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeafd81b" class="outline-4">
|
||||
<h4 id="orgeafd81b"><span class="section-number-4">2.11.1</span> Get</h4>
|
||||
<div id="outline-container-orgda71e97" class="outline-4">
|
||||
<h4 id="orgda71e97"><span class="section-number-4">2.11.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-11-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_factor_een</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;">factor_een</span>);
|
||||
@ -3791,10 +3791,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org450b432" class="outline-4">
|
||||
<h4 id="org450b432"><span class="section-number-4">2.11.2</span> Compute</h4>
|
||||
<div id="outline-container-org6859cf3" class="outline-4">
|
||||
<h4 id="org6859cf3"><span class="section-number-4">2.11.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-11-2">
|
||||
<table id="orga8db1d6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3687630" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3990,8 +3990,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org96b6c99" class="outline-4">
|
||||
<h4 id="org96b6c99"><span class="section-number-4">2.11.3</span> Test</h4>
|
||||
<div id="outline-container-org51b4af1" class="outline-4">
|
||||
<h4 id="org51b4af1"><span class="section-number-4">2.11.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-11-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -4007,8 +4007,8 @@ rc = qmckl_get_jastrow_factor_een(context, &(factor_een[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgae52977" class="outline-3">
|
||||
<h3 id="orgae52977"><span class="section-number-3">2.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div id="outline-container-org7bb4964" class="outline-3">
|
||||
<h3 id="org7bb4964"><span class="section-number-3">2.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div class="outline-text-3" id="text-2-12">
|
||||
<p>
|
||||
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een_deriv_e</code>
|
||||
@ -4020,8 +4020,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgacbdc4c" class="outline-4">
|
||||
<h4 id="orgacbdc4c"><span class="section-number-4">2.12.1</span> Get</h4>
|
||||
<div id="outline-container-org7933396" class="outline-4">
|
||||
<h4 id="org7933396"><span class="section-number-4">2.12.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-12-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_factor_een_deriv_e</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;">factor_een_deriv_e</span>);
|
||||
@ -4030,10 +4030,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf7cc197" class="outline-4">
|
||||
<h4 id="orgf7cc197"><span class="section-number-4">2.12.2</span> Compute</h4>
|
||||
<div id="outline-container-org21e4981" class="outline-4">
|
||||
<h4 id="org21e4981"><span class="section-number-4">2.12.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-12-2">
|
||||
<table id="org42afa55" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfbdbac9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4266,8 +4266,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org88a7ea2" class="outline-4">
|
||||
<h4 id="org88a7ea2"><span class="section-number-4">2.12.3</span> Test</h4>
|
||||
<div id="outline-container-org8e7116e" class="outline-4">
|
||||
<h4 id="org8e7116e"><span class="section-number-4">2.12.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-12-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -4286,7 +4286,7 @@ rc = qmckl_get_jastrow_factor_een_deriv_e(context, &(factor_een_deriv_e[0][0
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-08 Sat 15:05</p>
|
||||
<p class="date">Created: 2022-01-12 Wed 18:21</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-08 Sat 15:05 -->
|
||||
<!-- 2022-01-12 Wed 18:21 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Local Energy</title>
|
||||
@ -333,43 +333,43 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org1b27118">1. Context</a>
|
||||
<li><a href="#org267625b">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgaebac76">1.1. Data structure</a></li>
|
||||
<li><a href="#org720c236">1.1. Data structure</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga3b9d1a">2. Computation</a>
|
||||
<li><a href="#orgb4ffd76">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org8da623c">2.1. Kinetic energy</a>
|
||||
<li><a href="#orgd6b316f">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgd00774c">2.1.1. Get</a></li>
|
||||
<li><a href="#orgb23d365">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgba4d44f">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org79bb565">2.1.4. Test</a></li>
|
||||
<li><a href="#orgcc5ef16">2.1.1. Get</a></li>
|
||||
<li><a href="#org55e19c0">2.1.2. Provide</a></li>
|
||||
<li><a href="#org5c054d1">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org1360f9f">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org19a5f1e">2.2. Potential energy</a>
|
||||
<li><a href="#org6d336fe">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org7bed349">2.2.1. Get</a></li>
|
||||
<li><a href="#orgf3d7807">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgb793c9f">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgac0b19e">2.2.4. Test</a></li>
|
||||
<li><a href="#org42cf1c7">2.2.1. Get</a></li>
|
||||
<li><a href="#orgacd8fb3">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgce9d304">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org76b6267">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc511c72">2.3. Local energy</a>
|
||||
<li><a href="#org4ef4051">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgfd41456">2.3.1. Get</a></li>
|
||||
<li><a href="#org511c86f">2.3.2. Provide</a></li>
|
||||
<li><a href="#org8c2b517">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org5f7d175">2.3.4. Test</a></li>
|
||||
<li><a href="#orgf66ae85">2.3.1. Get</a></li>
|
||||
<li><a href="#org42c3039">2.3.2. Provide</a></li>
|
||||
<li><a href="#org05b266a">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org91bcccd">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaa5ab1a">2.4. Drift vector</a>
|
||||
<li><a href="#org80039d6">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org297dcf6">2.4.1. Get</a></li>
|
||||
<li><a href="#org557afd2">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgfd4491b">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgfc6a26a">2.4.4. Test</a></li>
|
||||
<li><a href="#orga59b9b8">2.4.1. Get</a></li>
|
||||
<li><a href="#org268c97d">2.4.2. Provide</a></li>
|
||||
<li><a href="#org510eca7">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgbce2a91">2.4.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -378,8 +378,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b27118" class="outline-2">
|
||||
<h2 id="org1b27118"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org267625b" class="outline-2">
|
||||
<h2 id="org267625b"><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:
|
||||
@ -452,8 +452,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaebac76" class="outline-3">
|
||||
<h3 id="orgaebac76"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org720c236" class="outline-3">
|
||||
<h3 id="org720c236"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_local_energy_struct</span> {
|
||||
@ -488,12 +488,12 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga3b9d1a" class="outline-2">
|
||||
<h2 id="orga3b9d1a"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgb4ffd76" class="outline-2">
|
||||
<h2 id="orgb4ffd76"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org8da623c" class="outline-3">
|
||||
<h3 id="org8da623c"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-orgd6b316f" class="outline-3">
|
||||
<h3 id="orgd6b316f"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Where the kinetic energy is given as:
|
||||
@ -517,8 +517,8 @@ case is given as follows:
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd00774c" class="outline-4">
|
||||
<h4 id="orgd00774c"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgcc5ef16" class="outline-4">
|
||||
<h4 id="orgcc5ef16"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_kinetic_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">kinetic_energy</span>);
|
||||
@ -527,14 +527,14 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb23d365" class="outline-4">
|
||||
<h4 id="orgb23d365"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org55e19c0" class="outline-4">
|
||||
<h4 id="org55e19c0"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgba4d44f" class="outline-4">
|
||||
<h4 id="orgba4d44f"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org5c054d1" class="outline-4">
|
||||
<h4 id="org5c054d1"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org3807be1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1a4f731" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -718,34 +718,20 @@ case is given as follows:
|
||||
<span style="color: #a020f0;">do</span> idet = 1, det_num_alpha
|
||||
<span style="color: #a020f0;">do</span> iwalk = 1, walk_num
|
||||
! <span style="color: #b22222;">Alpha part</span>
|
||||
tmp_e = 0.0d0
|
||||
<span style="color: #a020f0;">do</span> imo = 1, alpha_num
|
||||
<span style="color: #a020f0;">do</span> ielec = 1, alpha_num
|
||||
mo_id = mo_index_alpha(imo, iwalk, idet)
|
||||
e_kin(iwalk) = e_kin(iwalk) - 0.5d0 * det_inv_matrix_alpha(imo, ielec, iwalk, idet) * <span style="color: #a020f0;">&</span>
|
||||
mo_vgl(mo_id, ielec, 5)
|
||||
!<span style="color: #b22222;">print *,"det alpha = ",det_inv_matrix_alpha(imo,ielec,iwalk,idet)</span>
|
||||
!<span style="color: #b22222;">print *,mo_vgl(mo_id,ielec,5)</span>
|
||||
!!<span style="color: #b22222;">print *," det val = ",det_value_alpha(iwalk,idet)</span>
|
||||
!<span style="color: #b22222;">tmp_e = tmp_e - 0.5d0 * det_inv_matrix_alpha(imo, ielec, iwalk, idet) * &</span>
|
||||
! <span style="color: #b22222;">mo_vgl(mo_id, ielec, 5)</span>
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
!<span style="color: #b22222;">print *,"e_kin = ",tmp_e</span>
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
! <span style="color: #b22222;">Beta part</span>
|
||||
tmp_e = 0.0d0
|
||||
<span style="color: #a020f0;">do</span> imo = 1, beta_num
|
||||
<span style="color: #a020f0;">do</span> ielec = 1, beta_num
|
||||
mo_id = mo_index_beta(imo, iwalk, idet)
|
||||
e_kin(iwalk) = e_kin(iwalk) - 0.5d0 * det_inv_matrix_beta(imo, ielec, iwalk, idet) * <span style="color: #a020f0;">&</span>
|
||||
mo_vgl(mo_id, alpha_num + ielec, 5)
|
||||
!<span style="color: #b22222;">print *,"det beta = ",det_inv_matrix_beta(imo,ielec,iwalk,idet)</span>
|
||||
!<span style="color: #b22222;">print *,mo_vgl(mo_id,alpha_num+ielec,5)</span>
|
||||
!!<span style="color: #b22222;">print *," det val = ",det_value_alpha(iwalk,idet)</span>
|
||||
!<span style="color: #b22222;">tmp_e = tmp_e - 0.5d0 * det_inv_matrix_beta(imo, ielec, iwalk, idet) * &</span>
|
||||
! <span style="color: #b22222;">mo_vgl(mo_id, alpha_num + ielec, 5)</span>
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
!<span style="color: #b22222;">print *,"e_kin = ",tmp_e</span>
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
@ -777,12 +763,12 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org79bb565" class="outline-4">
|
||||
<h4 id="org79bb565"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org1360f9f" class="outline-4">
|
||||
<h4 id="org1360f9f"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org19a5f1e" class="outline-3">
|
||||
<h3 id="org19a5f1e"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org6d336fe" class="outline-3">
|
||||
<h3 id="org6d336fe"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The potential energy is the sum of all the following terms
|
||||
@ -818,8 +804,8 @@ contributions.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7bed349" class="outline-4">
|
||||
<h4 id="org7bed349"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org42cf1c7" class="outline-4">
|
||||
<h4 id="org42cf1c7"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_potential_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">potential_energy</span>);
|
||||
@ -828,14 +814,14 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf3d7807" class="outline-4">
|
||||
<h4 id="orgf3d7807"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgacd8fb3" class="outline-4">
|
||||
<h4 id="orgacd8fb3"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb793c9f" class="outline-4">
|
||||
<h4 id="orgb793c9f"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-orgce9d304" class="outline-4">
|
||||
<h4 id="orgce9d304"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org936286c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfb20b17" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -963,12 +949,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgac0b19e" class="outline-4">
|
||||
<h4 id="orgac0b19e"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org76b6267" class="outline-4">
|
||||
<h4 id="org76b6267"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc511c72" class="outline-3">
|
||||
<h3 id="orgc511c72"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org4ef4051" class="outline-3">
|
||||
<h3 id="org4ef4051"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
The local energy is the sum of kinetic and potential energies.
|
||||
@ -982,8 +968,8 @@ E_L = KE + PE
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgfd41456" class="outline-4">
|
||||
<h4 id="orgfd41456"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgf66ae85" class="outline-4">
|
||||
<h4 id="orgf66ae85"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_local_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">local_energy</span>);
|
||||
@ -992,14 +978,14 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org511c86f" class="outline-4">
|
||||
<h4 id="org511c86f"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org42c3039" class="outline-4">
|
||||
<h4 id="org42c3039"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c2b517" class="outline-4">
|
||||
<h4 id="org8c2b517"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org05b266a" class="outline-4">
|
||||
<h4 id="org05b266a"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="org343cfe1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbc1fec0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1095,12 +1081,12 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5f7d175" class="outline-4">
|
||||
<h4 id="org5f7d175"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org91bcccd" class="outline-4">
|
||||
<h4 id="org91bcccd"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgaa5ab1a" class="outline-3">
|
||||
<h3 id="orgaa5ab1a"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org80039d6" class="outline-3">
|
||||
<h3 id="org80039d6"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
The drift vector is calculated as the ration of the gradient
|
||||
@ -1114,8 +1100,8 @@ with the determinant of the wavefunction.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org297dcf6" class="outline-4">
|
||||
<h4 id="org297dcf6"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orga59b9b8" class="outline-4">
|
||||
<h4 id="orga59b9b8"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_drift_vector</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">drift_vector</span>);
|
||||
@ -1124,14 +1110,14 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org557afd2" class="outline-4">
|
||||
<h4 id="org557afd2"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org268c97d" class="outline-4">
|
||||
<h4 id="org268c97d"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfd4491b" class="outline-4">
|
||||
<h4 id="orgfd4491b"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org510eca7" class="outline-4">
|
||||
<h4 id="org510eca7"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<table id="org1a91a04" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4ef69e3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1352,15 +1338,15 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc6a26a" class="outline-4">
|
||||
<h4 id="orgfc6a26a"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-orgbce2a91" class="outline-4">
|
||||
<h4 id="orgbce2a91"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-08 Sat 15:05</p>
|
||||
<p class="date">Created: 2022-01-12 Wed 18:21</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-08 Sat 15:05 -->
|
||||
<!-- 2022-01-12 Wed 18:21 -->
|
||||
<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="#orgb14b901">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org231130a">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgc6cb36b">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org991f0db">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org4c8359a">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgb46eb12">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb14b901" class="outline-2">
|
||||
<h2 id="orgb14b901"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org991f0db" class="outline-2">
|
||||
<h2 id="org991f0db"><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-org231130a" class="outline-2">
|
||||
<h2 id="org231130a"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org4c8359a" class="outline-2">
|
||||
<h2 id="org4c8359a"><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-orgc6cb36b" class="outline-2">
|
||||
<h2 id="orgc6cb36b"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-orgb46eb12" class="outline-2">
|
||||
<h2 id="orgb46eb12"><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: 2022-01-08 Sat 15:05</p>
|
||||
<p class="date">Created: 2022-01-12 Wed 18:21</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-08 Sat 15:05 -->
|
||||
<!-- 2022-01-12 Wed 18:21 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Molecular Orbitals</title>
|
||||
@ -311,21 +311,21 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgcd03dae">1. Context</a>
|
||||
<li><a href="#org7f66fee">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgf8fb835">1.1. Data structure</a></li>
|
||||
<li><a href="#org64a8b0f">1.2. Access functions</a></li>
|
||||
<li><a href="#orgc9bb4e7">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgca9018a">1.1. Data structure</a></li>
|
||||
<li><a href="#org7e73bcd">1.2. Access functions</a></li>
|
||||
<li><a href="#org1f63614">1.3. Initialization functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaa9eb37">2. Computation</a>
|
||||
<li><a href="#org2b38a22">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org1718c30">2.1. Computation of MOs</a>
|
||||
<li><a href="#orgf35c81d">2.1. Computation of MOs</a>
|
||||
<ul>
|
||||
<li><a href="#org27038df">2.1.1. Get</a></li>
|
||||
<li><a href="#org904d350">2.1.2. Provide</a></li>
|
||||
<li><a href="#org3ac39f8">2.1.3. Compute</a></li>
|
||||
<li><a href="#org4693e36">2.1.4. Test</a></li>
|
||||
<li><a href="#orgdb1a334">2.1.1. Get</a></li>
|
||||
<li><a href="#orge556552">2.1.2. Provide</a></li>
|
||||
<li><a href="#org6a46d01">2.1.3. Compute</a></li>
|
||||
<li><a href="#orgc261390">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -334,8 +334,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcd03dae" class="outline-2">
|
||||
<h2 id="orgcd03dae"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org7f66fee" class="outline-2">
|
||||
<h2 id="org7f66fee"><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:
|
||||
@ -397,8 +397,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf8fb835" class="outline-3">
|
||||
<h3 id="orgf8fb835"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgca9018a" class="outline-3">
|
||||
<h3 id="orgca9018a"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_mo_basis_struct</span> {
|
||||
@ -447,8 +447,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org64a8b0f" class="outline-3">
|
||||
<h3 id="org64a8b0f"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org7e73bcd" class="outline-3">
|
||||
<h3 id="org7e73bcd"><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
|
||||
@ -462,8 +462,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc9bb4e7" class="outline-3">
|
||||
<h3 id="orgc9bb4e7"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org1f63614" class="outline-3">
|
||||
<h3 id="org1f63614"><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
|
||||
@ -484,16 +484,16 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaa9eb37" class="outline-2">
|
||||
<h2 id="orgaa9eb37"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org2b38a22" class="outline-2">
|
||||
<h2 id="org2b38a22"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org1718c30" class="outline-3">
|
||||
<h3 id="org1718c30"><span class="section-number-3">2.1</span> Computation of MOs</h3>
|
||||
<div id="outline-container-orgf35c81d" class="outline-3">
|
||||
<h3 id="orgf35c81d"><span class="section-number-3">2.1</span> Computation of MOs</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
<div id="outline-container-org27038df" class="outline-4">
|
||||
<h4 id="org27038df"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgdb1a334" class="outline-4">
|
||||
<h4 id="orgdb1a334"><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_mo_basis_vgl</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;">mo_vgl</span>);
|
||||
@ -502,14 +502,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org904d350" class="outline-4">
|
||||
<h4 id="org904d350"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orge556552" class="outline-4">
|
||||
<h4 id="orge556552"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3ac39f8" class="outline-4">
|
||||
<h4 id="org3ac39f8"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-org6a46d01" class="outline-4">
|
||||
<h4 id="org6a46d01"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgc134660" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga243e68" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -667,15 +667,15 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org4693e36" class="outline-4">
|
||||
<h4 id="org4693e36"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgc261390" class="outline-4">
|
||||
<h4 id="orgc261390"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-08 Sat 15:05</p>
|
||||
<p class="date">Created: 2022-01-12 Wed 18:21</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-08 Sat 15:05 -->
|
||||
<!-- 2022-01-12 Wed 18:21 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Nucleus</title>
|
||||
@ -333,35 +333,35 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org2456e95">1. Context</a>
|
||||
<li><a href="#org8da82b2">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgcdaf32d">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb2ae968">1.2. Access functions</a></li>
|
||||
<li><a href="#orga103857">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgc93ae5d">1.4. Test</a></li>
|
||||
<li><a href="#org19d7a18">1.1. Data structure</a></li>
|
||||
<li><a href="#orgfe633e3">1.2. Access functions</a></li>
|
||||
<li><a href="#orge8348e1">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org4719642">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org68baa30">2. Computation</a>
|
||||
<li><a href="#org00be2e3">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org1d23fad">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org586d121">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgca5d83d">2.1.1. Get</a></li>
|
||||
<li><a href="#org79deac3">2.1.2. Compute</a></li>
|
||||
<li><a href="#org5e1af87">2.1.3. Test</a></li>
|
||||
<li><a href="#org3351ab7">2.1.1. Get</a></li>
|
||||
<li><a href="#org8f75e7e">2.1.2. Compute</a></li>
|
||||
<li><a href="#org7b33b2a">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org80fc06d">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<li><a href="#org331becc">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgd0d9e4c">2.2.1. Get</a></li>
|
||||
<li><a href="#org50b5667">2.2.2. Compute</a></li>
|
||||
<li><a href="#org167fc85">2.2.3. Test</a></li>
|
||||
<li><a href="#org32184a0">2.2.1. Get</a></li>
|
||||
<li><a href="#orgb825cae">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgbd9e48c">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7cd25b4">2.3. Nuclear repulsion energy</a>
|
||||
<li><a href="#org0c0cc4d">2.3. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org15c728b">2.3.1. Get</a></li>
|
||||
<li><a href="#orge956051">2.3.2. Compute</a></li>
|
||||
<li><a href="#org48e060f">2.3.3. Test</a></li>
|
||||
<li><a href="#orgc2ef7ec">2.3.1. Get</a></li>
|
||||
<li><a href="#org00da377">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgda2476d">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -370,8 +370,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2456e95" class="outline-2">
|
||||
<h2 id="org2456e95"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org8da82b2" class="outline-2">
|
||||
<h2 id="org8da82b2"><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:
|
||||
@ -486,8 +486,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcdaf32d" class="outline-3">
|
||||
<h3 id="orgcdaf32d"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org19d7a18" class="outline-3">
|
||||
<h3 id="org19d7a18"><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> {
|
||||
@ -545,8 +545,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb2ae968" class="outline-3">
|
||||
<h3 id="orgb2ae968"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgfe633e3" class="outline-3">
|
||||
<h3 id="orgfe633e3"><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
|
||||
@ -560,8 +560,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga103857" class="outline-3">
|
||||
<h3 id="orga103857"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orge8348e1" class="outline-3">
|
||||
<h3 id="orge8348e1"><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
|
||||
@ -596,8 +596,8 @@ atoms. The coordinates should be given in atomic units.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc93ae5d" class="outline-3">
|
||||
<h3 id="orgc93ae5d"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org4719642" class="outline-3">
|
||||
<h3 id="org4719642"><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;
|
||||
@ -681,8 +681,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org68baa30" class="outline-2">
|
||||
<h2 id="org68baa30"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org00be2e3" class="outline-2">
|
||||
<h2 id="org00be2e3"><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
|
||||
@ -695,12 +695,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d23fad" class="outline-3">
|
||||
<h3 id="org1d23fad"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org586d121" class="outline-3">
|
||||
<h3 id="org586d121"><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-orgca5d83d" class="outline-4">
|
||||
<h4 id="orgca5d83d"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org3351ab7" class="outline-4">
|
||||
<h4 id="org3351ab7"><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>);
|
||||
@ -709,10 +709,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org79deac3" class="outline-4">
|
||||
<h4 id="org79deac3"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org8f75e7e" class="outline-4">
|
||||
<h4 id="org8f75e7e"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgb316bfe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org59bc594" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -790,8 +790,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5e1af87" class="outline-4">
|
||||
<h4 id="org5e1af87"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org7b33b2a" class="outline-4">
|
||||
<h4 id="org7b33b2a"><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>*/
|
||||
@ -810,12 +810,12 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org80fc06d" class="outline-3">
|
||||
<h3 id="org80fc06d"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org331becc" class="outline-3">
|
||||
<h3 id="org331becc"><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-orgd0d9e4c" class="outline-4">
|
||||
<h4 id="orgd0d9e4c"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org32184a0" class="outline-4">
|
||||
<h4 id="org32184a0"><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>);
|
||||
@ -824,10 +824,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org50b5667" class="outline-4">
|
||||
<h4 id="org50b5667"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb825cae" class="outline-4">
|
||||
<h4 id="orgb825cae"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org3c69570" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge1d145d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -906,8 +906,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org167fc85" class="outline-4">
|
||||
<h4 id="org167fc85"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgbd9e48c" class="outline-4">
|
||||
<h4 id="orgbd9e48c"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -927,8 +927,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7cd25b4" class="outline-3">
|
||||
<h3 id="org7cd25b4"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org0c0cc4d" class="outline-3">
|
||||
<h3 id="org0c0cc4d"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
\[
|
||||
@ -937,8 +937,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org15c728b" class="outline-4">
|
||||
<h4 id="org15c728b"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgc2ef7ec" class="outline-4">
|
||||
<h4 id="orgc2ef7ec"><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>);
|
||||
@ -947,10 +947,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge956051" class="outline-4">
|
||||
<h4 id="orge956051"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org00da377" class="outline-4">
|
||||
<h4 id="org00da377"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orgef53042" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcf928bc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1040,8 +1040,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org48e060f" class="outline-4">
|
||||
<h4 id="org48e060f"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgda2476d" class="outline-4">
|
||||
<h4 id="orgda2476d"><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>*/
|
||||
@ -1061,7 +1061,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-08 Sat 15:05</p>
|
||||
<p class="date">Created: 2022-01-12 Wed 18:21</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-08 Sat 15:05 -->
|
||||
<!-- 2022-01-12 Wed 18:21 -->
|
||||
<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="#org9ca38c5">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org8987648">2. Precision</a></li>
|
||||
<li><a href="#org94eadbd">3. Range</a></li>
|
||||
<li><a href="#orgfb49df0">4. Helper functions</a></li>
|
||||
<li><a href="#org61f3b29">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org91e70be">2. Precision</a></li>
|
||||
<li><a href="#org5d5b7f4">3. Range</a></li>
|
||||
<li><a href="#org9fe0a21">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ca38c5" class="outline-2">
|
||||
<h2 id="org9ca38c5"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org61f3b29" class="outline-2">
|
||||
<h2 id="org61f3b29"><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="org2801fa2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgda377c4" 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-org8987648" class="outline-2">
|
||||
<h2 id="org8987648"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org91e70be" class="outline-2">
|
||||
<h2 id="org91e70be"><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-org94eadbd" class="outline-2">
|
||||
<h2 id="org94eadbd"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org5d5b7f4" class="outline-2">
|
||||
<h2 id="org5d5b7f4"><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-orgfb49df0" class="outline-2">
|
||||
<h2 id="orgfb49df0"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org9fe0a21" class="outline-2">
|
||||
<h2 id="org9fe0a21"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -581,7 +581,7 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-08 Sat 15:05</p>
|
||||
<p class="date">Created: 2022-01-12 Wed 18:21</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-08 Sat 15:05 -->
|
||||
<!-- 2022-01-12 Wed 18:21 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Sherman-Morrison-Woodbury</title>
|
||||
@ -333,86 +333,86 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgc0ac57a">1. Headers</a></li>
|
||||
<li><a href="#org38d45f5">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#orgf0af786">1. Headers</a></li>
|
||||
<li><a href="#org9a22acf">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org5225a9d">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#orgc599f2b">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#org3823397">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org5169ac8">2.1.2. C header</a></li>
|
||||
<li><a href="#org1050969">2.1.3. C source</a></li>
|
||||
<li><a href="#org48184dd">2.1.4. Performance</a></li>
|
||||
<li><a href="#org6c3eb43">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org0e34691">2.1.2. C header</a></li>
|
||||
<li><a href="#orgdae8223">2.1.3. C source</a></li>
|
||||
<li><a href="#org8541ee4">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org35d4abd">3. Woodbury 2x2</a>
|
||||
<li><a href="#org52ab72b">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#orgae89493">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#org7c6de62">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org3b04f90">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org35b91df">3.1.2. C header</a></li>
|
||||
<li><a href="#orgc5a5a99">3.1.3. C source</a></li>
|
||||
<li><a href="#orgd3596b0">3.1.4. Performance</a></li>
|
||||
<li><a href="#org01cebcc">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org1484b5b">3.1.2. C header</a></li>
|
||||
<li><a href="#org281a6a2">3.1.3. C source</a></li>
|
||||
<li><a href="#orge485a35">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org61176b1">4. Woodbury 3x3</a>
|
||||
<li><a href="#org7a4b0b0">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#orgca6deec">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#org8989ab1">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org2c8830c">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org63ac610">4.1.2. C header</a></li>
|
||||
<li><a href="#orgcc87a47">4.1.3. C source</a></li>
|
||||
<li><a href="#orgb3e25ab">4.1.4. Performance…</a></li>
|
||||
<li><a href="#orgbb7ce8f">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org84bfa13">4.1.2. C header</a></li>
|
||||
<li><a href="#org6eecac4">4.1.3. C source</a></li>
|
||||
<li><a href="#orga675f3a">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1235071">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#org9fe80e4">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org2dd543c">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#orgfb225d7">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgb6d1196">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org0f39b19">5.1.2. C header</a></li>
|
||||
<li><a href="#orgd8ec0dd">5.1.3. C source</a></li>
|
||||
<li><a href="#orgaf6ba9f">5.1.4. Performance…</a></li>
|
||||
<li><a href="#org9d89ce8">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org46d8edd">5.1.2. C header</a></li>
|
||||
<li><a href="#org6e6b762">5.1.3. C source</a></li>
|
||||
<li><a href="#orgf89a78d">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbf00f92">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#orgf1fc97f">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org583a857">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#orga250126">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgb46d8d9">6.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb608a6e">6.1.2. C header</a></li>
|
||||
<li><a href="#org305e9b3">6.1.3. C source</a></li>
|
||||
<li><a href="#org4ee50d5">6.1.4. Performance…</a></li>
|
||||
<li><a href="#org565dcdd">6.1.1. Requirements</a></li>
|
||||
<li><a href="#orga9c5397">6.1.2. C header</a></li>
|
||||
<li><a href="#org8afd8c6">6.1.3. C source</a></li>
|
||||
<li><a href="#org8c85494">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8ca3d81">7. Helper Functions</a>
|
||||
<li><a href="#org9fa1a46">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#org5be6989">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#orgb5180e4">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org9ebc512">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org725084e">7.1.2. C header</a></li>
|
||||
<li><a href="#org3714185">7.1.3. C source</a></li>
|
||||
<li><a href="#orgf40677a">7.1.4. Performance</a></li>
|
||||
<li><a href="#org36e8362">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orgfce4185">7.1.2. C header</a></li>
|
||||
<li><a href="#orgee1a2e0">7.1.3. C source</a></li>
|
||||
<li><a href="#org293016d">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org159dafd">8. End of files</a></li>
|
||||
<li><a href="#org9c9f418">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc0ac57a" class="outline-2">
|
||||
<h2 id="orgc0ac57a"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-orgf0af786" class="outline-2">
|
||||
<h2 id="orgf0af786"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;">"qmckl.h"</span>
|
||||
@ -431,12 +431,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org38d45f5" class="outline-2">
|
||||
<h2 id="org38d45f5"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org9a22acf" class="outline-2">
|
||||
<h2 id="org9a22acf"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org5225a9d" class="outline-3">
|
||||
<h3 id="org5225a9d"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-orgc599f2b" class="outline-3">
|
||||
<h3 id="orgc599f2b"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
This is the simplest of the available Sherman-Morrison-Woodbury kernels. It applies rank-1 updates one by one in
|
||||
@ -478,7 +478,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="orgb2033ab" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd98fc6e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -557,8 +557,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3823397" class="outline-4">
|
||||
<h4 id="org3823397"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org6c3eb43" class="outline-4">
|
||||
<h4 id="org6c3eb43"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -573,8 +573,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5169ac8" class="outline-4">
|
||||
<h4 id="org5169ac8"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org0e34691" class="outline-4">
|
||||
<h4 id="org0e34691"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison</span> (
|
||||
@ -592,8 +592,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1050969" class="outline-4">
|
||||
<h4 id="org1050969"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgdae8223" class="outline-4">
|
||||
<h4 id="orgdae8223"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -663,8 +663,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org48184dd" class="outline-4">
|
||||
<h4 id="org48184dd"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org8541ee4" class="outline-4">
|
||||
<h4 id="org8541ee4"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is not useful to
|
||||
@ -676,12 +676,12 @@ where applying the update causes singular behaviour.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org35d4abd" class="outline-2">
|
||||
<h2 id="org35d4abd"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org52ab72b" class="outline-2">
|
||||
<h2 id="org52ab72b"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgae89493" class="outline-3">
|
||||
<h3 id="orgae89493"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-org7c6de62" class="outline-3">
|
||||
<h3 id="org7c6de62"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -705,7 +705,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<table id="org4307e20" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb92db54" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -777,8 +777,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3b04f90" class="outline-4">
|
||||
<h4 id="org3b04f90"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org01cebcc" class="outline-4">
|
||||
<h4 id="org01cebcc"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -792,8 +792,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org35b91df" class="outline-4">
|
||||
<h4 id="org35b91df"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org1484b5b" class="outline-4">
|
||||
<h4 id="org1484b5b"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2</span> (
|
||||
@ -810,8 +810,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc5a5a99" class="outline-4">
|
||||
<h4 id="orgc5a5a99"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-org281a6a2" class="outline-4">
|
||||
<h4 id="org281a6a2"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -898,8 +898,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd3596b0" class="outline-4">
|
||||
<h4 id="orgd3596b0"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orge485a35" class="outline-4">
|
||||
<h4 id="orge485a35"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 2 rank-1 updates and
|
||||
@ -910,12 +910,12 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org61176b1" class="outline-2">
|
||||
<h2 id="org61176b1"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org7a4b0b0" class="outline-2">
|
||||
<h2 id="org7a4b0b0"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgca6deec" class="outline-3">
|
||||
<h3 id="orgca6deec"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-org8989ab1" class="outline-3">
|
||||
<h3 id="org8989ab1"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
The 3x3 version of the Woodbury 2x2 kernel. It is used to apply three
|
||||
@ -936,7 +936,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<table id="org1b9f687" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6d7bf8b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1008,8 +1008,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c8830c" class="outline-4">
|
||||
<h4 id="org2c8830c"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgbb7ce8f" class="outline-4">
|
||||
<h4 id="orgbb7ce8f"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-4-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -1023,8 +1023,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org63ac610" class="outline-4">
|
||||
<h4 id="org63ac610"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org84bfa13" class="outline-4">
|
||||
<h4 id="org84bfa13"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3</span> (
|
||||
@ -1041,8 +1041,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcc87a47" class="outline-4">
|
||||
<h4 id="orgcc87a47"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-org6eecac4" class="outline-4">
|
||||
<h4 id="org6eecac4"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-4-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1144,8 +1144,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb3e25ab" class="outline-4">
|
||||
<h4 id="orgb3e25ab"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orga675f3a" class="outline-4">
|
||||
<h4 id="orga675f3a"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-4-1-4">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 3 rank-1 updates and
|
||||
@ -1156,12 +1156,12 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1235071" class="outline-2">
|
||||
<h2 id="org1235071"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-org9fe80e4" class="outline-2">
|
||||
<h2 id="org9fe80e4"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org2dd543c" class="outline-3">
|
||||
<h3 id="org2dd543c"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-orgfb225d7" class="outline-3">
|
||||
<h3 id="orgfb225d7"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
||||
@ -1183,7 +1183,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org91a8a0e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9c86769" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1267,8 +1267,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgb6d1196" class="outline-4">
|
||||
<h4 id="orgb6d1196"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org9d89ce8" class="outline-4">
|
||||
<h4 id="org9d89ce8"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1283,8 +1283,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0f39b19" class="outline-4">
|
||||
<h4 id="org0f39b19"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-org46d8edd" class="outline-4">
|
||||
<h4 id="org46d8edd"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_splitting</span> (
|
||||
@ -1302,8 +1302,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd8ec0dd" class="outline-4">
|
||||
<h4 id="orgd8ec0dd"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-org6e6b762" class="outline-4">
|
||||
<h4 id="org6e6b762"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1343,8 +1343,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaf6ba9f" class="outline-4">
|
||||
<h4 id="orgaf6ba9f"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgf89a78d" class="outline-4">
|
||||
<h4 id="orgf89a78d"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-5-1-4">
|
||||
<p>
|
||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
||||
@ -1354,12 +1354,12 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbf00f92" class="outline-2">
|
||||
<h2 id="orgbf00f92"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-orgf1fc97f" class="outline-2">
|
||||
<h2 id="orgf1fc97f"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
</div>
|
||||
<div id="outline-container-org583a857" class="outline-3">
|
||||
<h3 id="org583a857"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-orga250126" class="outline-3">
|
||||
<h3 id="orga250126"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div class="outline-text-3" id="text-6-1">
|
||||
<p>
|
||||
The Woodbury 3x3 and 2x2 kernel with Sherman-Morrison and update splitting combines the low-level Woodbury 3x3 kernel,
|
||||
@ -1374,7 +1374,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="orgd349cd7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8b760be" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1454,8 +1454,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgb46d8d9" class="outline-4">
|
||||
<h4 id="orgb46d8d9"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org565dcdd" class="outline-4">
|
||||
<h4 id="org565dcdd"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-6-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1470,8 +1470,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb608a6e" class="outline-4">
|
||||
<h4 id="orgb608a6e"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-orga9c5397" class="outline-4">
|
||||
<h4 id="orga9c5397"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_smw32s</span> (
|
||||
@ -1489,8 +1489,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org305e9b3" class="outline-4">
|
||||
<h4 id="org305e9b3"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-org8afd8c6" class="outline-4">
|
||||
<h4 id="org8afd8c6"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-6-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1568,8 +1568,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4ee50d5" class="outline-4">
|
||||
<h4 id="org4ee50d5"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org8c85494" class="outline-4">
|
||||
<h4 id="org8c85494"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-6-1-4">
|
||||
<p>
|
||||
This kernel performs best for update cycles with 2 or more rank-1 updates and the fail-rate is low.
|
||||
@ -1579,8 +1579,8 @@ This kernel performs best for update cycles with 2 or more rank-1 updates and th
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8ca3d81" class="outline-2">
|
||||
<h2 id="org8ca3d81"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-org9fa1a46" class="outline-2">
|
||||
<h2 id="org9fa1a46"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<p>
|
||||
Private helper-functions that are used by the Sherman-Morrison-Woodbury kernels.
|
||||
@ -1588,8 +1588,8 @@ These functions can only be used internally by the kernels in this module.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5be6989" class="outline-3">
|
||||
<h3 id="org5be6989"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-orgb5180e4" class="outline-3">
|
||||
<h3 id="orgb5180e4"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-7-1">
|
||||
<p>
|
||||
<code>qmckl_slagel_splitting</code> is the non-recursive, inner part of the 'Sherman-Morrison with update splitting'-kernel.
|
||||
@ -1609,7 +1609,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org30c2da0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6a7b547" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,8 +1703,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org9ebc512" class="outline-4">
|
||||
<h4 id="org9ebc512"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org36e8362" class="outline-4">
|
||||
<h4 id="org36e8362"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-7-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>LDS >= 2</code></li>
|
||||
@ -1721,8 +1721,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org725084e" class="outline-4">
|
||||
<h4 id="org725084e"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgfce4185" class="outline-4">
|
||||
<h4 id="orgfce4185"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-7-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #0000ff;">qmckl_slagel_splitting</span> (
|
||||
@ -1742,8 +1742,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3714185" class="outline-4">
|
||||
<h4 id="org3714185"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgee1a2e0" class="outline-4">
|
||||
<h4 id="orgee1a2e0"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-7-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1821,8 +1821,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf40677a" class="outline-4">
|
||||
<h4 id="orgf40677a"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org293016d" class="outline-4">
|
||||
<h4 id="org293016d"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-7-1-4">
|
||||
<p>
|
||||
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
||||
@ -1833,8 +1833,8 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org159dafd" class="outline-2">
|
||||
<h2 id="org159dafd"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-org9c9f418" class="outline-2">
|
||||
<h2 id="org9c9f418"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"> <span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
||||
@ -1848,7 +1848,7 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-08 Sat 15:05</p>
|
||||
<p class="date">Created: 2022-01-12 Wed 18:21</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-08 Sat 15:05 -->
|
||||
<!-- 2022-01-12 Wed 18:21 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Data for Tests</title>
|
||||
@ -233,27 +233,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org7dfc751">1. CHBrClF</a>
|
||||
<li><a href="#org2ffffda">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#orgb6c6a7c">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org078b240">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org66f4716">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org54d6247">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#orgb8a0a02">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org3e9c793">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org006e8c6">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org4255ef6">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga4bccfe">2. N2</a>
|
||||
<li><a href="#org7f017c2">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#orgbc5335e">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org0a64021">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org583c3a0">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org8e80f1e">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org40fd985">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org37c8b7d">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7dfc751" class="outline-2">
|
||||
<h2 id="org7dfc751"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org2ffffda" class="outline-2">
|
||||
<h2 id="org2ffffda"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
This test is the all-electron Hartree-Fock wave function of CHClBr,
|
||||
@ -337,8 +337,8 @@ and with a high maximum angular momentum.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgb6c6a7c" class="outline-3">
|
||||
<h3 id="orgb6c6a7c"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgb8a0a02" class="outline-3">
|
||||
<h3 id="orgb8a0a02"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<pre class="example">
|
||||
5
|
||||
@ -368,8 +368,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org078b240" class="outline-3">
|
||||
<h3 id="org078b240"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org3e9c793" class="outline-3">
|
||||
<h3 id="org3e9c793"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<pre class="example">
|
||||
HYDROGEN
|
||||
@ -1288,8 +1288,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org66f4716" class="outline-3">
|
||||
<h3 id="org66f4716"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org006e8c6" class="outline-3">
|
||||
<h3 id="org006e8c6"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">chbrclf_mo_num</span> ((<span style="color: #228b22;">int64_t</span>) 224)
|
||||
@ -60213,8 +60213,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org54d6247" class="outline-3">
|
||||
<h3 id="org54d6247"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org4255ef6" class="outline-3">
|
||||
<h3 id="org4255ef6"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60373,8 +60373,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga4bccfe" class="outline-2">
|
||||
<h2 id="orga4bccfe"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org7f017c2" class="outline-2">
|
||||
<h2 id="org7f017c2"><span class="section-number-2">2</span> N2</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60415,8 +60415,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbc5335e" class="outline-3">
|
||||
<h3 id="orgbc5335e"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org8e80f1e" class="outline-3">
|
||||
<h3 id="org8e80f1e"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<pre class="example">
|
||||
2
|
||||
@ -60443,8 +60443,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a64021" class="outline-3">
|
||||
<h3 id="org0a64021"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org40fd985" class="outline-3">
|
||||
<h3 id="org40fd985"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60473,8 +60473,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org583c3a0" class="outline-3">
|
||||
<h3 id="org583c3a0"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org37c8b7d" class="outline-3">
|
||||
<h3 id="org37c8b7d"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60573,7 +60573,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2022-01-08 Sat 15:05</p>
|
||||
<p class="date">Created: 2022-01-12 Wed 18:21</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-08 Sat 15:05 -->
|
||||
<!-- 2022-01-12 Wed 18:21 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>TREXIO I/O library</title>
|
||||
@ -311,53 +311,53 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org1ca1c13">1. Local functions</a>
|
||||
<li><a href="#org2adf622">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org309d3f8">1.1. Open file</a></li>
|
||||
<li><a href="#org227e213">1.2. Electron</a></li>
|
||||
<li><a href="#org602af11">1.3. Nucleus</a>
|
||||
<li><a href="#org00cb78b">1.1. Open file</a></li>
|
||||
<li><a href="#orge646021">1.2. Electron</a></li>
|
||||
<li><a href="#orgab26f1d">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org6c920df">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgc901341">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgda668c3">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org13f654a">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org09f9d0a">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org13cf32d">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4a0097a">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org2aeeff5">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org8cf2e75">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org3e572c0">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org46e7bff">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org3d257b6">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org61727ac">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org7a4a4b0">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org4635aa1">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orga41b53a">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgec91027">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgae728fe">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org07ece03">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org6cab85b">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgb578c69">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org6fcfad0">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#orgea73d18">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org80d8fd2">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org7c44f18">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org2e2e6ad">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org8e21180">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org4a1c053">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org5b305fd">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org9bdef5b">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orge6f9fe9">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orga2a1a03">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org4c712fd">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org14607b8">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgda27f9f">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org094e7c6">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc287251">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org44da50a">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#orgb0d1d42">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org973153e">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org33fac8b">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org2589728">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org774c5a0">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#orge976c01">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5f596da">2. Read everything</a></li>
|
||||
<li><a href="#org540329a">3. Test</a>
|
||||
<li><a href="#org7b2745c">2. Read everything</a></li>
|
||||
<li><a href="#orga116fad">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org3448942">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org0c9412e">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org61c0409">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org8722bdc">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org90f4dc1">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgaec17e7">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orge62a4f2">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org04a9365">3.0.4. MO Basis</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -366,8 +366,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ca1c13" class="outline-2">
|
||||
<h2 id="org1ca1c13"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org2adf622" class="outline-2">
|
||||
<h2 id="org2adf622"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Functions defined in this section are all local: they should not be
|
||||
@ -390,8 +390,8 @@ In the functions defined in this section, we use as local variables
|
||||
</ul>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org309d3f8" class="outline-3">
|
||||
<h3 id="org309d3f8"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org00cb78b" class="outline-3">
|
||||
<h3 id="org00cb78b"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
We first define a helper function to open a file by first trying to
|
||||
@ -423,8 +423,8 @@ groups of data by passing the <code>trexio_t</code> handle.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org227e213" class="outline-3">
|
||||
<h3 id="org227e213"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-orge646021" class="outline-3">
|
||||
<h3 id="orge646021"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
In this section we read all the data into the electron data structure.
|
||||
@ -475,8 +475,8 @@ We read the number of up-spin and down-spin electrons.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org602af11" class="outline-3">
|
||||
<h3 id="org602af11"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orgab26f1d" class="outline-3">
|
||||
<h3 id="orgab26f1d"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
In this section we read the number of nuclei, the molecular geometry and nuclear charges.
|
||||
@ -496,8 +496,8 @@ In this section we read the number of nuclei, the molecular geometry and nuclear
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6c920df" class="outline-4">
|
||||
<h4 id="org6c920df"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org13f654a" class="outline-4">
|
||||
<h4 id="org13f654a"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div class="outline-text-4" id="text-1-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucleus_num</span> = 0L;
|
||||
@ -520,8 +520,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc901341" class="outline-4">
|
||||
<h4 id="orgc901341"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org09f9d0a" class="outline-4">
|
||||
<h4 id="org09f9d0a"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div class="outline-text-4" id="text-1-3-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -562,8 +562,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgda668c3" class="outline-4">
|
||||
<h4 id="orgda668c3"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org13cf32d" class="outline-4">
|
||||
<h4 id="org13cf32d"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-3-3">
|
||||
<p>
|
||||
Now, we read the molecular geometry. It is stored in normal format
|
||||
@ -619,8 +619,8 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4a0097a" class="outline-3">
|
||||
<h3 id="org4a0097a"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org2aeeff5" class="outline-3">
|
||||
<h3 id="org2aeeff5"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
In this section we read the atomic basis set and atomic orbitals.
|
||||
@ -646,8 +646,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8cf2e75" class="outline-4">
|
||||
<h4 id="org8cf2e75"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-orgea73d18" class="outline-4">
|
||||
<h4 id="orgea73d18"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div class="outline-text-4" id="text-1-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">MAX_STR_LEN</span> 1024
|
||||
@ -678,8 +678,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3e572c0" class="outline-4">
|
||||
<h4 id="org3e572c0"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org80d8fd2" class="outline-4">
|
||||
<h4 id="org80d8fd2"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_num</span> = 0L;
|
||||
@ -703,8 +703,8 @@ rc = qmckl_set_ao_basis_shell_num(context, shell_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org46e7bff" class="outline-4">
|
||||
<h4 id="org46e7bff"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org7c44f18" class="outline-4">
|
||||
<h4 id="org7c44f18"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">prim_num</span> = 0L;
|
||||
@ -728,8 +728,8 @@ rc = qmckl_set_ao_basis_prim_num(context, prim_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d257b6" class="outline-4">
|
||||
<h4 id="org3d257b6"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org2e2e6ad" class="outline-4">
|
||||
<h4 id="org2e2e6ad"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span> = 0LL;
|
||||
@ -753,8 +753,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org61727ac" class="outline-4">
|
||||
<h4 id="org61727ac"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org8e21180" class="outline-4">
|
||||
<h4 id="org8e21180"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div class="outline-text-4" id="text-1-4-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -836,8 +836,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a4a4b0" class="outline-4">
|
||||
<h4 id="org7a4a4b0"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org4a1c053" class="outline-4">
|
||||
<h4 id="org4a1c053"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div class="outline-text-4" id="text-1-4-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -922,8 +922,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4635aa1" class="outline-4">
|
||||
<h4 id="org4635aa1"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org5b305fd" class="outline-4">
|
||||
<h4 id="org5b305fd"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div class="outline-text-4" id="text-1-4-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -968,8 +968,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga41b53a" class="outline-4">
|
||||
<h4 id="orga41b53a"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org9bdef5b" class="outline-4">
|
||||
<h4 id="org9bdef5b"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div class="outline-text-4" id="text-1-4-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1053,8 +1053,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgec91027" class="outline-4">
|
||||
<h4 id="orgec91027"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-orge6f9fe9" class="outline-4">
|
||||
<h4 id="orge6f9fe9"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1134,8 +1134,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgae728fe" class="outline-4">
|
||||
<h4 id="orgae728fe"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orga2a1a03" class="outline-4">
|
||||
<h4 id="orga2a1a03"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-10">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1180,8 +1180,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org07ece03" class="outline-4">
|
||||
<h4 id="org07ece03"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org4c712fd" class="outline-4">
|
||||
<h4 id="org4c712fd"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div class="outline-text-4" id="text-1-4-11">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1226,8 +1226,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6cab85b" class="outline-4">
|
||||
<h4 id="org6cab85b"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org14607b8" class="outline-4">
|
||||
<h4 id="org14607b8"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-4-12">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1272,8 +1272,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb578c69" class="outline-4">
|
||||
<h4 id="orgb578c69"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-orgda27f9f" class="outline-4">
|
||||
<h4 id="orgda27f9f"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div class="outline-text-4" id="text-1-4-13">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1318,8 +1318,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6fcfad0" class="outline-4">
|
||||
<h4 id="org6fcfad0"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org094e7c6" class="outline-4">
|
||||
<h4 id="org094e7c6"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div class="outline-text-4" id="text-1-4-14">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1374,8 +1374,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc287251" class="outline-3">
|
||||
<h3 id="orgc287251"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org44da50a" class="outline-3">
|
||||
<h3 id="org44da50a"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
In this section we read the MO coefficients.
|
||||
@ -1401,8 +1401,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb0d1d42" class="outline-4">
|
||||
<h4 id="orgb0d1d42"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org33fac8b" class="outline-4">
|
||||
<h4 id="org33fac8b"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div class="outline-text-4" id="text-1-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span> = 0L;
|
||||
@ -1425,8 +1425,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org973153e" class="outline-4">
|
||||
<h4 id="org973153e"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org2589728" class="outline-4">
|
||||
<h4 id="org2589728"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1475,12 +1475,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org774c5a0" class="outline-3">
|
||||
<h3 id="org774c5a0"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-orge976c01" class="outline-3">
|
||||
<h3 id="orge976c01"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org5f596da" class="outline-2">
|
||||
<h2 id="org5f596da"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org7b2745c" class="outline-2">
|
||||
<h2 id="org7b2745c"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_trexio_read</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;">file_name</span>);
|
||||
@ -1561,8 +1561,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org540329a" class="outline-2">
|
||||
<h2 id="org540329a"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-orga116fad" class="outline-2">
|
||||
<h2 id="orga116fad"><span class="section-number-2">3</span> Test</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO
|
||||
@ -1596,8 +1596,8 @@ rc = qmckl_trexio_read(context, fname);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3448942" class="outline-4">
|
||||
<h4 id="org3448942"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org90f4dc1" class="outline-4">
|
||||
<h4 id="org90f4dc1"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div class="outline-text-4" id="text-3-0-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Electrons\n"</span>);
|
||||
@ -1615,8 +1615,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0c9412e" class="outline-4">
|
||||
<h4 id="org0c9412e"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-orgaec17e7" class="outline-4">
|
||||
<h4 id="orgaec17e7"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div class="outline-text-4" id="text-3-0-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Nuclei\n"</span>);
|
||||
@ -1656,8 +1656,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org61c0409" class="outline-4">
|
||||
<h4 id="org61c0409"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-orge62a4f2" class="outline-4">
|
||||
<h4 id="orge62a4f2"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Atomic basis\n"</span>);
|
||||
@ -1765,8 +1765,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8722bdc" class="outline-4">
|
||||
<h4 id="org8722bdc"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org04a9365" class="outline-4">
|
||||
<h4 id="org04a9365"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
||||
@ -1796,7 +1796,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-08 Sat 15:05</p>
|
||||
<p class="date">Created: 2022-01-12 Wed 18:21</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-08 Sat 15:05 -->
|
||||
<!-- 2022-01-12 Wed 18:21 -->
|
||||
<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="#org01c983e">1. Matrix operations</a>
|
||||
<li><a href="#org3d412af">1. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org8fef2b7">1.1. <code>qmckl_transpose</code></a>
|
||||
<li><a href="#orgfe54eed">1.1. <code>qmckl_transpose</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgd6848b2">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org142b196">1.1.2. C header</a></li>
|
||||
<li><a href="#orge2bb6f1">1.1.3. Source</a></li>
|
||||
<li><a href="#org5e39ff2">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org6a450c5">1.1.2. C header</a></li>
|
||||
<li><a href="#org3081e32">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-org01c983e" class="outline-2">
|
||||
<h2 id="org01c983e"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div id="outline-container-org3d412af" class="outline-2">
|
||||
<h2 id="org3d412af"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org8fef2b7" class="outline-3">
|
||||
<h3 id="org8fef2b7"><span class="section-number-3">1.1</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-orgfe54eed" class="outline-3">
|
||||
<h3 id="orgfe54eed"><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="org9b911f2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgca531c9" 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-orgd6848b2" class="outline-4">
|
||||
<h4 id="orgd6848b2"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org5e39ff2" class="outline-4">
|
||||
<h4 id="org5e39ff2"><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-org142b196" class="outline-4">
|
||||
<h4 id="org142b196"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-org6a450c5" class="outline-4">
|
||||
<h4 id="org6a450c5"><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-orge2bb6f1" class="outline-4">
|
||||
<h4 id="orge2bb6f1"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-org3081e32" class="outline-4">
|
||||
<h4 id="org3081e32"><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: 2022-01-08 Sat 15:05</p>
|
||||
<p class="date">Created: 2022-01-12 Wed 18:21</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-01-08 Sat 15:05 -->
|
||||
<!-- 2022-01-12 Wed 18:21 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Verificarlo CI</title>
|
||||
@ -311,22 +311,22 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org7246f48">1. Verificarlo probes</a>
|
||||
<li><a href="#org4560e7f">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org4b8fab2">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgf32f88c">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org012c2ab">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org32174e3">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org86e1cf3">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org8089f94">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgbfdab32">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgefe9694">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org59b269a">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orge26f936">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4e82e3d">2. Fortran wrappers</a></li>
|
||||
<li><a href="#orgab9197d">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7246f48" class="outline-2">
|
||||
<h2 id="org7246f48"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org4560e7f" class="outline-2">
|
||||
<h2 id="org4560e7f"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
This file contains utility functions to enable the Verificarlo
|
||||
@ -377,8 +377,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org4b8fab2" class="outline-3">
|
||||
<h3 id="org4b8fab2"><span class="section-number-3">1.1</span> Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div id="outline-container-org8089f94" class="outline-3">
|
||||
<h3 id="org8089f94"><span class="section-number-3">1.1</span> Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> VFC_CI
|
||||
@ -398,8 +398,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf32f88c" class="outline-3">
|
||||
<h3 id="orgf32f88c"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-orgbfdab32" class="outline-3">
|
||||
<h3 id="orgbfdab32"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a standard probe</li>
|
||||
@ -434,8 +434,8 @@ if <code>VFC_CI</code> is undefined, return <code>false</code> (no error)
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org012c2ab" class="outline-3">
|
||||
<h3 id="org012c2ab"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-orgefe9694" class="outline-3">
|
||||
<h3 id="orgefe9694"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a probe with an absolute check</li>
|
||||
@ -475,8 +475,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org32174e3" class="outline-3">
|
||||
<h3 id="org32174e3"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org59b269a" class="outline-3">
|
||||
<h3 id="org59b269a"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a probe with a relative check</li>
|
||||
@ -516,8 +516,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org86e1cf3" class="outline-3">
|
||||
<h3 id="org86e1cf3"><span class="section-number-3">1.5</span> Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div id="outline-container-orge26f936" class="outline-3">
|
||||
<h3 id="orge26f936"><span class="section-number-3">1.5</span> Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> VFC_CI
|
||||
@ -538,8 +538,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4e82e3d" class="outline-2">
|
||||
<h2 id="org4e82e3d"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-orgab9197d" class="outline-2">
|
||||
<h2 id="orgab9197d"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||
@ -663,7 +663,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-08 Sat 15:05</p>
|
||||
<p class="date">Created: 2022-01-12 Wed 18:21</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