TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-11-03 20:54:09 +01:00
Code Issues Projects Releases Wiki Activity

Deploying to gh-pages from @ TREX-CoE/qmckl@d36810ce37 🚀

Browse Source
This commit is contained in:
scemama 2021-10-17 16:00:14 +00:00
parent eaf1daf983
commit 2384730b21
18 changed files with 1029 additions and 1029 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
README.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en"> <html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head> <head>
<!-- 2021-10-14 Thu 19:58 --> <!-- 2021-10-17 Sun 15:59 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" /> <meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" /> <meta name="viewport" content="width=device-width, initial-scale=1" />
<title>QMCkl source code documentation</title> <title>QMCkl source code documentation</title>
@ -359,7 +359,7 @@ and bug reports should be submitted at
</div> </div>
<div id="postamble" class="status"> <div id="postamble" class="status">
<p class="author">Author: TREX CoE</p> <p class="author">Author: TREX CoE</p>
<p class="date">Created: 2021-10-14 Thu 19:58</p> <p class="date">Created: 2021-10-17 Sun 15:59</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p> <p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div> </div>
</body> </body>

102
qmckl.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en"> <html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head> <head>
<!-- 2021-10-14 Thu 19:59 --> <!-- 2021-10-17 Sun 16:00 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" /> <meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" /> <meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Introduction</title> <title>Introduction</title>
@ -333,30 +333,30 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2> <h2>Table of Contents</h2>
<div id="text-table-of-contents"> <div id="text-table-of-contents">
<ul> <ul>
<li><a href="#orgcf7feab">1. Using QMCkl</a></li> <li><a href="#org1c91c6b">1. Using QMCkl</a></li>
<li><a href="#orgbef31d7">2. Developing in QMCkl</a> <li><a href="#org2dd397b">2. Developing in QMCkl</a>
<ul> <ul>
<li><a href="#org69b5b26">2.1. Literate programming</a></li> <li><a href="#org1b5b890">2.1. Literate programming</a></li>
<li><a href="#org25d285e">2.2. Source code editing</a></li> <li><a href="#orge17a3c0">2.2. Source code editing</a></li>
<li><a href="#org3c4cece">2.3. Choice of the programming language</a></li> <li><a href="#orgef54390">2.3. Choice of the programming language</a></li>
<li><a href="#orgc9d44e2">2.4. Coding rules</a></li> <li><a href="#orgd5b31e0">2.4. Coding rules</a></li>
<li><a href="#org7c88cbe">2.5. Design of the library</a></li> <li><a href="#org29bd8bf">2.5. Design of the library</a></li>
<li><a href="#org4ef014d">2.6. Naming conventions</a></li> <li><a href="#org3a70408">2.6. Naming conventions</a></li>
<li><a href="#org1487849">2.7. Application programming interface</a></li> <li><a href="#orge725199">2.7. Application programming interface</a></li>
<li><a href="#org6a45a7b">2.8. Global state</a></li> <li><a href="#org09d5623">2.8. Global state</a></li>
<li><a href="#orgf341a2e">2.9. Headers</a></li> <li><a href="#org2de979b">2.9. Headers</a></li>
<li><a href="#org0dfe94d">2.10. Low-level functions</a></li> <li><a href="#org5da2472">2.10. Low-level functions</a></li>
<li><a href="#org4df3943">2.11. High-level functions</a></li> <li><a href="#org210aa1f">2.11. High-level functions</a></li>
<li><a href="#org397e933">2.12. Numerical precision</a></li> <li><a href="#org0176a87">2.12. Numerical precision</a></li>
<li><a href="#org849e58c">2.13. Algorithms</a></li> <li><a href="#org92c22d5">2.13. Algorithms</a></li>
</ul> </ul>
</li> </li>
</ul> </ul>
</div> </div>
</div> </div>
<div id="outline-container-orgcf7feab" class="outline-2"> <div id="outline-container-org1c91c6b" class="outline-2">
<h2 id="orgcf7feab"><span class="section-number-2">1</span> Using QMCkl</h2> <h2 id="org1c91c6b"><span class="section-number-2">1</span> Using QMCkl</h2>
<div class="outline-text-2" id="text-1"> <div class="outline-text-2" id="text-1">
<p> <p>
The <code>qmckl.h</code> header file installed in the <code>${prefix}/include</code> directory The <code>qmckl.h</code> header file installed in the <code>${prefix}/include</code> directory
@ -385,12 +385,12 @@ Both files are located in the <code>include/</code> directory.
</div> </div>
</div> </div>
<div id="outline-container-orgbef31d7" class="outline-2"> <div id="outline-container-org2dd397b" class="outline-2">
<h2 id="orgbef31d7"><span class="section-number-2">2</span> Developing in QMCkl</h2> <h2 id="org2dd397b"><span class="section-number-2">2</span> Developing in QMCkl</h2>
<div class="outline-text-2" id="text-2"> <div class="outline-text-2" id="text-2">
</div> </div>
<div id="outline-container-org69b5b26" class="outline-3"> <div id="outline-container-org1b5b890" class="outline-3">
<h3 id="org69b5b26"><span class="section-number-3">2.1</span> Literate programming</h3> <h3 id="org1b5b890"><span class="section-number-3">2.1</span> Literate programming</h3>
<div class="outline-text-3" id="text-2-1"> <div class="outline-text-3" id="text-2-1">
<p> <p>
In a traditional source code, most of the lines of source files of a program 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> </div>
<div id="outline-container-org25d285e" class="outline-3"> <div id="outline-container-orge17a3c0" class="outline-3">
<h3 id="org25d285e"><span class="section-number-3">2.2</span> Source code editing</h3> <h3 id="orge17a3c0"><span class="section-number-3">2.2</span> Source code editing</h3>
<div class="outline-text-3" id="text-2-2"> <div class="outline-text-3" id="text-2-2">
<p> <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>. 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> </div>
<div id="outline-container-org3c4cece" class="outline-3"> <div id="outline-container-orgef54390" class="outline-3">
<h3 id="org3c4cece"><span class="section-number-3">2.3</span> Choice of the programming language</h3> <h3 id="orgef54390"><span class="section-number-3">2.3</span> Choice of the programming language</h3>
<div class="outline-text-3" id="text-2-3"> <div class="outline-text-3" id="text-2-3">
<p> <p>
Most of the codes of the <a href="https://trex-coe.eu">TREX CoE</a> are written in Fortran with some scripts in 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> </div>
<div id="outline-container-orgc9d44e2" class="outline-3"> <div id="outline-container-orgd5b31e0" class="outline-3">
<h3 id="orgc9d44e2"><span class="section-number-3">2.4</span> Coding rules</h3> <h3 id="orgd5b31e0"><span class="section-number-3">2.4</span> Coding rules</h3>
<div class="outline-text-3" id="text-2-4"> <div class="outline-text-3" id="text-2-4">
<p> <p>
The authors should follow the recommendations of the C99 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> </div>
<div id="outline-container-org7c88cbe" class="outline-3"> <div id="outline-container-org29bd8bf" class="outline-3">
<h3 id="org7c88cbe"><span class="section-number-3">2.5</span> Design of the library</h3> <h3 id="org29bd8bf"><span class="section-number-3">2.5</span> Design of the library</h3>
<div class="outline-text-3" id="text-2-5"> <div class="outline-text-3" id="text-2-5">
<p> <p>
The proposed API should allow the library to: deal with memory transfers The proposed API should allow the library to: deal with memory transfers
@ -547,8 +547,8 @@ functions (see below).
</div> </div>
</div> </div>
<div id="outline-container-org4ef014d" class="outline-3"> <div id="outline-container-org3a70408" class="outline-3">
<h3 id="org4ef014d"><span class="section-number-3">2.6</span> Naming conventions</h3> <h3 id="org3a70408"><span class="section-number-3">2.6</span> Naming conventions</h3>
<div class="outline-text-3" id="text-2-6"> <div class="outline-text-3" id="text-2-6">
<p> <p>
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported 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> </div>
<div id="outline-container-org1487849" class="outline-3"> <div id="outline-container-orge725199" class="outline-3">
<h3 id="org1487849"><span class="section-number-3">2.7</span> Application programming interface</h3> <h3 id="orge725199"><span class="section-number-3">2.7</span> Application programming interface</h3>
<div class="outline-text-3" id="text-2-7"> <div class="outline-text-3" id="text-2-7">
<p> <p>
In the C language, the number of bits used by the integer types can change 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> </div>
<div id="outline-container-org6a45a7b" class="outline-3"> <div id="outline-container-org09d5623" class="outline-3">
<h3 id="org6a45a7b"><span class="section-number-3">2.8</span> Global state</h3> <h3 id="org09d5623"><span class="section-number-3">2.8</span> Global state</h3>
<div class="outline-text-3" id="text-2-8"> <div class="outline-text-3" id="text-2-8">
<p> <p>
Global variables should be avoided in the library, because it is Global variables should be avoided in the library, because it is
possible that one single program needs to use multiple instances possible that one single program needs to use multiple instances
of the library. To solve this problem we propose to use a pointer 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 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="org2b5e8cc">=context=</a> contains the global <code>qmckl_context_create</code> function. The <a id="orgcfafd8c">=context=</a> contains the global
state of the library, and is used as the first argument of many state of the library, and is used as the first argument of many
QMCkl functions. QMCkl functions.
</p> </p>
@ -628,8 +628,8 @@ the state is done by setters and getters, prefixed by
</div> </div>
</div> </div>
<div id="outline-container-orgf341a2e" class="outline-3"> <div id="outline-container-org2de979b" class="outline-3">
<h3 id="orgf341a2e"><span class="section-number-3">2.9</span> Headers</h3> <h3 id="org2de979b"><span class="section-number-3">2.9</span> Headers</h3>
<div class="outline-text-3" id="text-2-9"> <div class="outline-text-3" id="text-2-9">
<p> <p>
A single <code>qmckl.h</code> header to be distributed by the library 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> </div>
<div id="outline-container-org0dfe94d" class="outline-3"> <div id="outline-container-org5da2472" class="outline-3">
<h3 id="org0dfe94d"><span class="section-number-3">2.10</span> Low-level functions</h3> <h3 id="org5da2472"><span class="section-number-3">2.10</span> Low-level functions</h3>
<div class="outline-text-3" id="text-2-10"> <div class="outline-text-3" id="text-2-10">
<p> <p>
Low-level functions are very simple functions which are leaves of 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> <p>
These functions are <i>pure</i>, and unaware of the QMCkl These functions are <i>pure</i>, and unaware of the QMCkl
<a href="#org2b5e8cc"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and <a href="#orgcfafd8c"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
if they need temporary memory it should be provided in input. if they need temporary memory it should be provided in input.
</p> </p>
</div> </div>
</div> </div>
<div id="outline-container-org4df3943" class="outline-3"> <div id="outline-container-org210aa1f" class="outline-3">
<h3 id="org4df3943"><span class="section-number-3">2.11</span> High-level functions</h3> <h3 id="org210aa1f"><span class="section-number-3">2.11</span> High-level functions</h3>
<div class="outline-text-3" id="text-2-11"> <div class="outline-text-3" id="text-2-11">
<p> <p>
High-level functions are at the top of the function call tree. 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> <p>
The high-level functions should be pure, unless the introduction The high-level functions should be pure, unless the introduction
of non-purity is justified. All the side effects should be made in of non-purity is justified. All the side effects should be made in
the <a href="#org2b5e8cc"><code>context</code></a> variable. the <a href="#orgcfafd8c"><code>context</code></a> variable.
</p> </p>
</div> </div>
</div> </div>
<div id="outline-container-org397e933" class="outline-3"> <div id="outline-container-org0176a87" class="outline-3">
<h3 id="org397e933"><span class="section-number-3">2.12</span> Numerical precision</h3> <h3 id="org0176a87"><span class="section-number-3">2.12</span> Numerical precision</h3>
<div class="outline-text-3" id="text-2-12"> <div class="outline-text-3" id="text-2-12">
<p> <p>
The number of bits of precision required for a function should be The number of bits of precision required for a function should be
given as an input of low-level computational functions. This input given as an input of low-level computational functions. This input
will be used to define the values of the different thresholds that will be used to define the values of the different thresholds that
might be used to avoid computing unnecessary noise. High-level might be used to avoid computing unnecessary noise. High-level
functions will use the precision specified in the <a href="#org2b5e8cc"><code>context</code></a> functions will use the precision specified in the <a href="#orgcfafd8c"><code>context</code></a>
variable. variable.
</p> </p>
@ -830,8 +830,8 @@ following points :
</div> </div>
</div> </div>
<div id="outline-container-org849e58c" class="outline-3"> <div id="outline-container-org92c22d5" class="outline-3">
<h3 id="org849e58c"><span class="section-number-3">2.13</span> Algorithms</h3> <h3 id="org92c22d5"><span class="section-number-3">2.13</span> Algorithms</h3>
<div class="outline-text-3" id="text-2-13"> <div class="outline-text-3" id="text-2-13">
<p> <p>
Reducing the scaling of an algorithm usually implies also reducing Reducing the scaling of an algorithm usually implies also reducing
@ -847,7 +847,7 @@ implemented adapted to different problem sizes.
</div> </div>
<div id="postamble" class="status"> <div id="postamble" class="status">
<p class="author">Author: TREX CoE</p> <p class="author">Author: TREX CoE</p>
<p class="date">Created: 2021-10-14 Thu 19:59</p> <p class="date">Created: 2021-10-17 Sun 16:00</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p> <p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div> </div>
</body> </body>

260
qmckl_ao.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en"> <html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head> <head>
<!-- 2021-10-14 Thu 19:59 --> <!-- 2021-10-17 Sun 16:00 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" /> <meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" /> <meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Atomic Orbitals</title> <title>Atomic Orbitals</title>
@ -333,71 +333,71 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2> <h2>Table of Contents</h2>
<div id="text-table-of-contents"> <div id="text-table-of-contents">
<ul> <ul>
<li><a href="#org37c3dce">1. Context</a> <li><a href="#org7f78275">1. Context</a>
<ul> <ul>
<li><a href="#orga428363">1.1. Data structure</a></li> <li><a href="#org76cfa95">1.1. Data structure</a></li>
<li><a href="#org620c9a6">1.2. Access functions</a></li> <li><a href="#org60f104d">1.2. Access functions</a></li>
<li><a href="#orgb0035cf">1.3. Initialization functions</a></li> <li><a href="#org013f8b4">1.3. Initialization functions</a></li>
<li><a href="#orgacedaf5">1.4. Fortran interfaces</a></li> <li><a href="#orgfba0f6a">1.4. Fortran interfaces</a></li>
</ul> </ul>
</li> </li>
<li><a href="#org9e5decb">2. Radial part</a> <li><a href="#org68c6fd7">2. Radial part</a>
<ul> <ul>
<li><a href="#orga6663bf">2.1. <span class="todo TODO">TODO</span> Helper functions to accelerate calculations</a></li> <li><a href="#org2c3b0dc">2.1. <span class="todo TODO">TODO</span> Helper functions to accelerate calculations</a></li>
<li><a href="#org5c2de1d">2.2. General functions for Gaussian basis functions</a></li> <li><a href="#orgabe03fc">2.2. General functions for Gaussian basis functions</a></li>
<li><a href="#org7efd507">2.3. <span class="todo TODO">TODO</span> General functions for Slater basis functions</a></li> <li><a href="#org1835ca7">2.3. <span class="todo TODO">TODO</span> General functions for Slater basis functions</a></li>
<li><a href="#org2a8fd57">2.4. <span class="todo TODO">TODO</span> General functions for Radial functions on a grid</a></li> <li><a href="#orga6e4032">2.4. <span class="todo TODO">TODO</span> General functions for Radial functions on a grid</a></li>
<li><a href="#org39883d6">2.5. Computation of primitives</a> <li><a href="#org598e2d6">2.5. Computation of primitives</a>
<ul> <ul>
<li><a href="#org876a7c6">2.5.1. Get</a></li> <li><a href="#org9e9a753">2.5.1. Get</a></li>
<li><a href="#orgeb36af3">2.5.2. Provide</a></li> <li><a href="#orgab2c8b2">2.5.2. Provide</a></li>
<li><a href="#org501ad96">2.5.3. Compute</a></li> <li><a href="#org2a87567">2.5.3. Compute</a></li>
<li><a href="#orgec3ab6d">2.5.4. Test</a></li> <li><a href="#org87c0c16">2.5.4. Test</a></li>
<li><a href="#orgc25eaea">2.5.5. Ideas for improvement</a></li> <li><a href="#org30ed8cd">2.5.5. Ideas for improvement</a></li>
</ul> </ul>
</li> </li>
<li><a href="#org0651ead">2.6. Computation of shells</a> <li><a href="#org65dba79">2.6. Computation of shells</a>
<ul> <ul>
<li><a href="#org638033c">2.6.1. Get</a></li> <li><a href="#orgd74c5cd">2.6.1. Get</a></li>
<li><a href="#org4116142">2.6.2. Provide</a></li> <li><a href="#orgb461722">2.6.2. Provide</a></li>
<li><a href="#org10d726a">2.6.3. Compute</a></li> <li><a href="#org85fdd9a">2.6.3. Compute</a></li>
<li><a href="#org5a6593a">2.6.4. Test</a></li> <li><a href="#orgfa0efe5">2.6.4. Test</a></li>
</ul> </ul>
</li> </li>
</ul> </ul>
</li> </li>
<li><a href="#org3a409af">3. Polynomial part</a> <li><a href="#orgd3c57f3">3. Polynomial part</a>
<ul> <ul>
<li><a href="#orgde18e36">3.1. General functions for Powers of \(x-X_i\)</a> <li><a href="#org9d4315e">3.1. General functions for Powers of \(x-X_i\)</a>
<ul> <ul>
<li><a href="#org7903a12">3.1.1. Requirements</a></li> <li><a href="#org39ca75b">3.1.1. Requirements</a></li>
<li><a href="#org6f7d370">3.1.2. C Header</a></li> <li><a href="#org3ca8954">3.1.2. C Header</a></li>
<li><a href="#org9638312">3.1.3. Source</a></li> <li><a href="#orgab8e2fd">3.1.3. Source</a></li>
<li><a href="#org601a0c7">3.1.4. C interface</a></li> <li><a href="#org64370bf">3.1.4. C interface</a></li>
<li><a href="#orgfd26631">3.1.5. Fortran interface</a></li> <li><a href="#orgd29fcd4">3.1.5. Fortran interface</a></li>
<li><a href="#org6531eb9">3.1.6. Test</a></li> <li><a href="#orgeb18f4e">3.1.6. Test</a></li>
</ul> </ul>
</li> </li>
<li><a href="#org7b638c1">3.2. General functions for Value, Gradient and Laplacian of a polynomial</a> <li><a href="#orga530514">3.2. General functions for Value, Gradient and Laplacian of a polynomial</a>
<ul> <ul>
<li><a href="#orgac36a6a">3.2.1. Requirements</a></li> <li><a href="#org38f73ee">3.2.1. Requirements</a></li>
<li><a href="#org470b8f9">3.2.2. C Header</a></li> <li><a href="#org2a475cd">3.2.2. C Header</a></li>
<li><a href="#org463c199">3.2.3. Source</a></li> <li><a href="#orgaed2366">3.2.3. Source</a></li>
<li><a href="#org03e300c">3.2.4. C interface</a></li> <li><a href="#org714df58">3.2.4. C interface</a></li>
<li><a href="#orgd8c35ef">3.2.5. Fortran interface</a></li> <li><a href="#org0d1dc94">3.2.5. Fortran interface</a></li>
<li><a href="#org1ad1f2a">3.2.6. Test</a></li> <li><a href="#org0e8ee48">3.2.6. Test</a></li>
</ul> </ul>
</li> </li>
</ul> </ul>
</li> </li>
<li><a href="#org50d2294">4. Combining radial and polynomial parts</a> <li><a href="#org6438090">4. Combining radial and polynomial parts</a>
<ul> <ul>
<li> <li>
<ul> <ul>
<li><a href="#org2bc6fce">4.0.1. Get</a></li> <li><a href="#org938e62b">4.0.1. Get</a></li>
<li><a href="#org624c6c9">4.0.2. Provide</a></li> <li><a href="#org7a6bf59">4.0.2. Provide</a></li>
<li><a href="#org578412c">4.0.3. Compute</a></li> <li><a href="#orgc600957">4.0.3. Compute</a></li>
<li><a href="#org121b6ab">4.0.4. Test</a></li> <li><a href="#orga04218c">4.0.4. Test</a></li>
</ul> </ul>
</li> </li>
</ul> </ul>
@ -406,8 +406,8 @@ for the JavaScript code in this tag.
</div> </div>
</div> </div>
<div id="outline-container-org37c3dce" class="outline-2"> <div id="outline-container-org7f78275" class="outline-2">
<h2 id="org37c3dce"><span class="section-number-2">1</span> Context</h2> <h2 id="org7f78275"><span class="section-number-2">1</span> Context</h2>
<div class="outline-text-2" id="text-1"> <div class="outline-text-2" id="text-1">
<p> <p>
The following arrays are stored in the context: The following arrays are stored in the context:
@ -679,8 +679,8 @@ prim_factor = [ 1.0006253235944540e+01, 2.4169531573445120e+00, 7.96109248497664
</pre> </pre>
</div> </div>
<div id="outline-container-orga428363" class="outline-3"> <div id="outline-container-org76cfa95" class="outline-3">
<h3 id="orga428363"><span class="section-number-3">1.1</span> Data structure</h3> <h3 id="org76cfa95"><span class="section-number-3">1.1</span> Data structure</h3>
<div class="outline-text-3" id="text-1-1"> <div class="outline-text-3" id="text-1-1">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_ao_basis_struct</span> { <pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_ao_basis_struct</span> {
@ -756,8 +756,8 @@ this mechanism.
</div> </div>
</div> </div>
<div id="outline-container-org620c9a6" class="outline-3"> <div id="outline-container-org60f104d" class="outline-3">
<h3 id="org620c9a6"><span class="section-number-3">1.2</span> Access functions</h3> <h3 id="org60f104d"><span class="section-number-3">1.2</span> Access functions</h3>
<div class="outline-text-3" id="text-1-2"> <div class="outline-text-3" id="text-1-2">
<p> <p>
In the following functions, when an array is passed as an argument In the following functions, when an array is passed as an argument
@ -777,8 +777,8 @@ function returns <code>true</code>.
</div> </div>
</div> </div>
<div id="outline-container-orgb0035cf" class="outline-3"> <div id="outline-container-org013f8b4" class="outline-3">
<h3 id="orgb0035cf"><span class="section-number-3">1.3</span> Initialization functions</h3> <h3 id="org013f8b4"><span class="section-number-3">1.3</span> Initialization functions</h3>
<div class="outline-text-3" id="text-1-3"> <div class="outline-text-3" id="text-1-3">
<p> <p>
To set the basis set, all the following functions need to be To set the basis set, all the following functions need to be
@ -816,20 +816,20 @@ the context.
</div> </div>
</div> </div>
<div id="outline-container-orgacedaf5" class="outline-3"> <div id="outline-container-orgfba0f6a" class="outline-3">
<h3 id="orgacedaf5"><span class="section-number-3">1.4</span> Fortran interfaces</h3> <h3 id="orgfba0f6a"><span class="section-number-3">1.4</span> Fortran interfaces</h3>
</div> </div>
</div> </div>
<div id="outline-container-org9e5decb" class="outline-2"> <div id="outline-container-org68c6fd7" class="outline-2">
<h2 id="org9e5decb"><span class="section-number-2">2</span> Radial part</h2> <h2 id="org68c6fd7"><span class="section-number-2">2</span> Radial part</h2>
<div class="outline-text-2" id="text-2"> <div class="outline-text-2" id="text-2">
</div> </div>
<div id="outline-container-orga6663bf" class="outline-3"> <div id="outline-container-org2c3b0dc" class="outline-3">
<h3 id="orga6663bf"><span class="section-number-3">2.1</span> <span class="todo TODO">TODO</span> Helper functions to accelerate calculations</h3> <h3 id="org2c3b0dc"><span class="section-number-3">2.1</span> <span class="todo TODO">TODO</span> Helper functions to accelerate calculations</h3>
</div> </div>
<div id="outline-container-org5c2de1d" class="outline-3"> <div id="outline-container-orgabe03fc" class="outline-3">
<h3 id="org5c2de1d"><span class="section-number-3">2.2</span> General functions for Gaussian basis functions</h3> <h3 id="orgabe03fc"><span class="section-number-3">2.2</span> General functions for Gaussian basis functions</h3>
<div class="outline-text-3" id="text-2-2"> <div class="outline-text-3" id="text-2-2">
<p> <p>
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and <code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
@ -1061,18 +1061,18 @@ Requirements
</div> </div>
</div> </div>
<div id="outline-container-org7efd507" class="outline-3"> <div id="outline-container-org1835ca7" class="outline-3">
<h3 id="org7efd507"><span class="section-number-3">2.3</span> <span class="todo TODO">TODO</span> General functions for Slater basis functions</h3> <h3 id="org1835ca7"><span class="section-number-3">2.3</span> <span class="todo TODO">TODO</span> General functions for Slater basis functions</h3>
</div> </div>
<div id="outline-container-org2a8fd57" class="outline-3"> <div id="outline-container-orga6e4032" class="outline-3">
<h3 id="org2a8fd57"><span class="section-number-3">2.4</span> <span class="todo TODO">TODO</span> General functions for Radial functions on a grid</h3> <h3 id="orga6e4032"><span class="section-number-3">2.4</span> <span class="todo TODO">TODO</span> General functions for Radial functions on a grid</h3>
</div> </div>
<div id="outline-container-org39883d6" class="outline-3"> <div id="outline-container-org598e2d6" class="outline-3">
<h3 id="org39883d6"><span class="section-number-3">2.5</span> Computation of primitives</h3> <h3 id="org598e2d6"><span class="section-number-3">2.5</span> Computation of primitives</h3>
<div class="outline-text-3" id="text-2-5"> <div class="outline-text-3" id="text-2-5">
</div> </div>
<div id="outline-container-org876a7c6" class="outline-4"> <div id="outline-container-org9e9a753" class="outline-4">
<h4 id="org876a7c6"><span class="section-number-4">2.5.1</span> Get</h4> <h4 id="org9e9a753"><span class="section-number-4">2.5.1</span> Get</h4>
<div class="outline-text-4" id="text-2-5-1"> <div class="outline-text-4" id="text-2-5-1">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_primitive_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;">primitive_vgl</span>); <pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_primitive_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;">primitive_vgl</span>);
@ -1081,14 +1081,14 @@ Requirements
</div> </div>
</div> </div>
<div id="outline-container-orgeb36af3" class="outline-4"> <div id="outline-container-orgab2c8b2" class="outline-4">
<h4 id="orgeb36af3"><span class="section-number-4">2.5.2</span> Provide</h4> <h4 id="orgab2c8b2"><span class="section-number-4">2.5.2</span> Provide</h4>
</div> </div>
<div id="outline-container-org501ad96" class="outline-4"> <div id="outline-container-org2a87567" class="outline-4">
<h4 id="org501ad96"><span class="section-number-4">2.5.3</span> Compute</h4> <h4 id="org2a87567"><span class="section-number-4">2.5.3</span> Compute</h4>
<div class="outline-text-4" id="text-2-5-3"> <div class="outline-text-4" id="text-2-5-3">
<table id="orgb7d3b1c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides"> <table id="org157ed98" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup> <colgroup>
@ -1222,12 +1222,12 @@ Requirements
</div> </div>
</div> </div>
<div id="outline-container-orgec3ab6d" class="outline-4"> <div id="outline-container-org87c0c16" class="outline-4">
<h4 id="orgec3ab6d"><span class="section-number-4">2.5.4</span> Test</h4> <h4 id="org87c0c16"><span class="section-number-4">2.5.4</span> Test</h4>
</div> </div>
<div id="outline-container-orgc25eaea" class="outline-4"> <div id="outline-container-org30ed8cd" class="outline-4">
<h4 id="orgc25eaea"><span class="section-number-4">2.5.5</span> Ideas for improvement</h4> <h4 id="org30ed8cd"><span class="section-number-4">2.5.5</span> Ideas for improvement</h4>
<div class="outline-text-4" id="text-2-5-5"> <div class="outline-text-4" id="text-2-5-5">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c">// <span style="color: #b22222;">j : electrons</span> <pre class="src src-c">// <span style="color: #b22222;">j : electrons</span>
@ -1261,12 +1261,12 @@ k=0;
</div> </div>
</div> </div>
<div id="outline-container-org0651ead" class="outline-3"> <div id="outline-container-org65dba79" class="outline-3">
<h3 id="org0651ead"><span class="section-number-3">2.6</span> Computation of shells</h3> <h3 id="org65dba79"><span class="section-number-3">2.6</span> Computation of shells</h3>
<div class="outline-text-3" id="text-2-6"> <div class="outline-text-3" id="text-2-6">
</div> </div>
<div id="outline-container-org638033c" class="outline-4"> <div id="outline-container-orgd74c5cd" class="outline-4">
<h4 id="org638033c"><span class="section-number-4">2.6.1</span> Get</h4> <h4 id="orgd74c5cd"><span class="section-number-4">2.6.1</span> Get</h4>
<div class="outline-text-4" id="text-2-6-1"> <div class="outline-text-4" id="text-2-6-1">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_shell_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;">shell_vgl</span>); <pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_shell_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;">shell_vgl</span>);
@ -1275,14 +1275,14 @@ k=0;
</div> </div>
</div> </div>
<div id="outline-container-org4116142" class="outline-4"> <div id="outline-container-orgb461722" class="outline-4">
<h4 id="org4116142"><span class="section-number-4">2.6.2</span> Provide</h4> <h4 id="orgb461722"><span class="section-number-4">2.6.2</span> Provide</h4>
</div> </div>
<div id="outline-container-org10d726a" class="outline-4"> <div id="outline-container-org85fdd9a" class="outline-4">
<h4 id="org10d726a"><span class="section-number-4">2.6.3</span> Compute</h4> <h4 id="org85fdd9a"><span class="section-number-4">2.6.3</span> Compute</h4>
<div class="outline-text-4" id="text-2-6-3"> <div class="outline-text-4" id="text-2-6-3">
<table id="orge3dfdd4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides"> <table id="orgaadc3ff" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup> <colgroup>
@ -1503,14 +1503,14 @@ k=0;
</div> </div>
</div> </div>
<div id="outline-container-org5a6593a" class="outline-4"> <div id="outline-container-orgfa0efe5" class="outline-4">
<h4 id="org5a6593a"><span class="section-number-4">2.6.4</span> Test</h4> <h4 id="orgfa0efe5"><span class="section-number-4">2.6.4</span> Test</h4>
</div> </div>
</div> </div>
</div> </div>
<div id="outline-container-org3a409af" class="outline-2"> <div id="outline-container-orgd3c57f3" class="outline-2">
<h2 id="org3a409af"><span class="section-number-2">3</span> Polynomial part</h2> <h2 id="orgd3c57f3"><span class="section-number-2">3</span> Polynomial part</h2>
<div class="outline-text-2" id="text-3"> <div class="outline-text-2" id="text-3">
<p> <p>
Going from the atomic basis set to AOs implies a systematic Going from the atomic basis set to AOs implies a systematic
@ -1530,8 +1530,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
\end{eqnarray} \end{eqnarray}
</div> </div>
<div id="outline-container-orgde18e36" class="outline-3"> <div id="outline-container-org9d4315e" class="outline-3">
<h3 id="orgde18e36"><span class="section-number-3">3.1</span> General functions for Powers of \(x-X_i\)</h3> <h3 id="org9d4315e"><span class="section-number-3">3.1</span> General functions for Powers of \(x-X_i\)</h3>
<div class="outline-text-3" id="text-3-1"> <div class="outline-text-3" id="text-3-1">
<p> <p>
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code> The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
@ -1543,7 +1543,7 @@ the \(n\) points:
\[ P_{ik} = X_i^k \] \[ P_{ik} = X_i^k \]
</p> </p>
<table id="org77d4b97" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides"> <table id="org9472fba" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup> <colgroup>
@ -1601,8 +1601,8 @@ the \(n\) points:
</table> </table>
</div> </div>
<div id="outline-container-org7903a12" class="outline-4"> <div id="outline-container-org39ca75b" class="outline-4">
<h4 id="org7903a12"><span class="section-number-4">3.1.1</span> Requirements</h4> <h4 id="org39ca75b"><span class="section-number-4">3.1.1</span> Requirements</h4>
<div class="outline-text-4" id="text-3-1-1"> <div class="outline-text-4" id="text-3-1-1">
<ul class="org-ul"> <ul class="org-ul">
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li> <li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
@ -1615,8 +1615,8 @@ the \(n\) points:
</div> </div>
</div> </div>
<div id="outline-container-org6f7d370" class="outline-4"> <div id="outline-container-org3ca8954" class="outline-4">
<h4 id="org6f7d370"><span class="section-number-4">3.1.2</span> C Header</h4> <h4 id="org3ca8954"><span class="section-number-4">3.1.2</span> C Header</h4>
<div class="outline-text-4" id="text-3-1-2"> <div class="outline-text-4" id="text-3-1-2">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_ao_power</span> ( <pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_ao_power</span> (
@ -1631,8 +1631,8 @@ the \(n\) points:
</div> </div>
</div> </div>
<div id="outline-container-org9638312" class="outline-4"> <div id="outline-container-orgab8e2fd" class="outline-4">
<h4 id="org9638312"><span class="section-number-4">3.1.3</span> Source</h4> <h4 id="orgab8e2fd"><span class="section-number-4">3.1.3</span> Source</h4>
<div class="outline-text-4" id="text-3-1-3"> <div class="outline-text-4" id="text-3-1-3">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_ao_power_f</span><span style="color: #000000; background-color: #ffffff;">(context, n, X, LMAX, P, ldp) result(info)</span> <pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_ao_power_f</span><span style="color: #000000; background-color: #ffffff;">(context, n, X, LMAX, P, ldp) result(info)</span>
@ -1683,15 +1683,15 @@ the \(n\) points:
</div> </div>
</div> </div>
<div id="outline-container-org601a0c7" class="outline-4"> <div id="outline-container-org64370bf" class="outline-4">
<h4 id="org601a0c7"><span class="section-number-4">3.1.4</span> C interface</h4> <h4 id="org64370bf"><span class="section-number-4">3.1.4</span> C interface</h4>
</div> </div>
<div id="outline-container-orgfd26631" class="outline-4"> <div id="outline-container-orgd29fcd4" class="outline-4">
<h4 id="orgfd26631"><span class="section-number-4">3.1.5</span> Fortran interface</h4> <h4 id="orgd29fcd4"><span class="section-number-4">3.1.5</span> Fortran interface</h4>
</div> </div>
<div id="outline-container-org6531eb9" class="outline-4"> <div id="outline-container-orgeb18f4e" class="outline-4">
<h4 id="org6531eb9"><span class="section-number-4">3.1.6</span> Test</h4> <h4 id="orgeb18f4e"><span class="section-number-4">3.1.6</span> Test</h4>
<div class="outline-text-4" id="text-3-1-6"> <div class="outline-text-4" id="text-3-1-6">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-f90"><span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">test_qmckl_ao_power</span>(context) <span style="color: #a020f0;">bind</span>(C) <pre class="src src-f90"><span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">test_qmckl_ao_power</span>(context) <span style="color: #a020f0;">bind</span>(C)
@ -1742,8 +1742,8 @@ the \(n\) points:
</div> </div>
</div> </div>
<div id="outline-container-org7b638c1" class="outline-3"> <div id="outline-container-orga530514" class="outline-3">
<h3 id="org7b638c1"><span class="section-number-3">3.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3> <h3 id="orga530514"><span class="section-number-3">3.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
<div class="outline-text-3" id="text-3-2"> <div class="outline-text-3" id="text-3-2">
<p> <p>
A polynomial is centered on a nucleus \(\mathbf{R}_i\) A polynomial is centered on a nucleus \(\mathbf{R}_i\)
@ -1788,7 +1788,7 @@ Laplacians at a given point in space, of all polynomials with an
angular momentum up to <code>lmax</code>. angular momentum up to <code>lmax</code>.
</p> </p>
<table id="orgb49b54a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides"> <table id="orge6b4a57" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup> <colgroup>
@ -1867,8 +1867,8 @@ angular momentum up to <code>lmax</code>.
</table> </table>
</div> </div>
<div id="outline-container-orgac36a6a" class="outline-4"> <div id="outline-container-org38f73ee" class="outline-4">
<h4 id="orgac36a6a"><span class="section-number-4">3.2.1</span> Requirements</h4> <h4 id="org38f73ee"><span class="section-number-4">3.2.1</span> Requirements</h4>
<div class="outline-text-4" id="text-3-2-1"> <div class="outline-text-4" id="text-3-2-1">
<ul class="org-ul"> <ul class="org-ul">
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li> <li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
@ -1893,8 +1893,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
</div> </div>
</div> </div>
<div id="outline-container-org470b8f9" class="outline-4"> <div id="outline-container-org2a475cd" class="outline-4">
<h4 id="org470b8f9"><span class="section-number-4">3.2.2</span> C Header</h4> <h4 id="org2a475cd"><span class="section-number-4">3.2.2</span> C Header</h4>
<div class="outline-text-4" id="text-3-2-2"> <div class="outline-text-4" id="text-3-2-2">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_ao_polynomial_vgl</span> ( <pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_ao_polynomial_vgl</span> (
@ -1912,8 +1912,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
</div> </div>
</div> </div>
<div id="outline-container-org463c199" class="outline-4"> <div id="outline-container-orgaed2366" class="outline-4">
<h4 id="org463c199"><span class="section-number-4">3.2.3</span> Source</h4> <h4 id="orgaed2366"><span class="section-number-4">3.2.3</span> Source</h4>
<div class="outline-text-4" id="text-3-2-3"> <div class="outline-text-4" id="text-3-2-3">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_ao_polynomial_vgl_f</span><span style="color: #000000; background-color: #ffffff;">(context, X, R, lmax, n, L, ldl, VGL, ldv) result(info)</span> <pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_ao_polynomial_vgl_f</span><span style="color: #000000; background-color: #ffffff;">(context, X, R, lmax, n, L, ldl, VGL, ldv) result(info)</span>
@ -2047,16 +2047,16 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
</div> </div>
</div> </div>
<div id="outline-container-org03e300c" class="outline-4"> <div id="outline-container-org714df58" class="outline-4">
<h4 id="org03e300c"><span class="section-number-4">3.2.4</span> C interface</h4> <h4 id="org714df58"><span class="section-number-4">3.2.4</span> C interface</h4>
</div> </div>
<div id="outline-container-orgd8c35ef" class="outline-4"> <div id="outline-container-org0d1dc94" class="outline-4">
<h4 id="orgd8c35ef"><span class="section-number-4">3.2.5</span> Fortran interface</h4> <h4 id="org0d1dc94"><span class="section-number-4">3.2.5</span> Fortran interface</h4>
</div> </div>
<div id="outline-container-org1ad1f2a" class="outline-4"> <div id="outline-container-org0e8ee48" class="outline-4">
<h4 id="org1ad1f2a"><span class="section-number-4">3.2.6</span> Test</h4> <h4 id="org0e8ee48"><span class="section-number-4">3.2.6</span> Test</h4>
<div class="outline-text-4" id="text-3-2-6"> <div class="outline-text-4" id="text-3-2-6">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-f90"><span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">test_qmckl_ao_polynomial_vgl</span>(context) <span style="color: #a020f0;">bind</span>(C) <pre class="src src-f90"><span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">test_qmckl_ao_polynomial_vgl</span>(context) <span style="color: #a020f0;">bind</span>(C)
@ -2161,12 +2161,12 @@ assert(0 == test_qmckl_ao_polynomial_vgl(context));
</div> </div>
</div> </div>
<div id="outline-container-org50d2294" class="outline-2"> <div id="outline-container-org6438090" class="outline-2">
<h2 id="org50d2294"><span class="section-number-2">4</span> Combining radial and polynomial parts</h2> <h2 id="org6438090"><span class="section-number-2">4</span> Combining radial and polynomial parts</h2>
<div class="outline-text-2" id="text-4"> <div class="outline-text-2" id="text-4">
</div> </div>
<div id="outline-container-org2bc6fce" class="outline-4"> <div id="outline-container-org938e62b" class="outline-4">
<h4 id="org2bc6fce"><span class="section-number-4">4.0.1</span> Get</h4> <h4 id="org938e62b"><span class="section-number-4">4.0.1</span> Get</h4>
<div class="outline-text-4" id="text-4-0-1"> <div class="outline-text-4" id="text-4-0-1">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_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;">ao_vgl</span>); <pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_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;">ao_vgl</span>);
@ -2175,14 +2175,14 @@ assert(0 == test_qmckl_ao_polynomial_vgl(context));
</div> </div>
</div> </div>
<div id="outline-container-org624c6c9" class="outline-4"> <div id="outline-container-org7a6bf59" class="outline-4">
<h4 id="org624c6c9"><span class="section-number-4">4.0.2</span> Provide</h4> <h4 id="org7a6bf59"><span class="section-number-4">4.0.2</span> Provide</h4>
</div> </div>
<div id="outline-container-org578412c" class="outline-4"> <div id="outline-container-orgc600957" class="outline-4">
<h4 id="org578412c"><span class="section-number-4">4.0.3</span> Compute</h4> <h4 id="orgc600957"><span class="section-number-4">4.0.3</span> Compute</h4>
<div class="outline-text-4" id="text-4-0-3"> <div class="outline-text-4" id="text-4-0-3">
<table id="org18e5447" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides"> <table id="org8fea2c2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup> <colgroup>
@ -2447,14 +2447,14 @@ assert(0 == test_qmckl_ao_polynomial_vgl(context));
</div> </div>
</div> </div>
<div id="outline-container-org121b6ab" class="outline-4"> <div id="outline-container-orga04218c" class="outline-4">
<h4 id="org121b6ab"><span class="section-number-4">4.0.4</span> Test</h4> <h4 id="orga04218c"><span class="section-number-4">4.0.4</span> Test</h4>
</div> </div>
</div> </div>
</div> </div>
<div id="postamble" class="status"> <div id="postamble" class="status">
<p class="author">Author: TREX CoE</p> <p class="author">Author: TREX CoE</p>
<p class="date">Created: 2021-10-14 Thu 19:59</p> <p class="date">Created: 2021-10-17 Sun 16:00</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p> <p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div> </div>
</body> </body>

48
qmckl_blas.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en"> <html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head> <head>
<!-- 2021-10-14 Thu 19:59 --> <!-- 2021-10-17 Sun 16:00 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" /> <meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" /> <meta name="viewport" content="width=device-width, initial-scale=1" />
<title>BLAS functions</title> <title>BLAS functions</title>
@ -333,13 +333,13 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2> <h2>Table of Contents</h2>
<div id="text-table-of-contents"> <div id="text-table-of-contents">
<ul> <ul>
<li><a href="#org13e907f">1. Matrix operations</a> <li><a href="#org26ded62">1. Matrix operations</a>
<ul> <ul>
<li><a href="#org78f25fa">1.1. <code>qmckl_dgemm</code></a> <li><a href="#orgda3bbcb">1.1. <code>qmckl_dgemm</code></a>
<ul> <ul>
<li><a href="#orge1b6aab">1.1.1. Requirements</a></li> <li><a href="#org1d06fee">1.1.1. Requirements</a></li>
<li><a href="#org11a6bc7">1.1.2. C header</a></li> <li><a href="#org0e409c1">1.1.2. C header</a></li>
<li><a href="#org9747ad3">1.1.3. Source</a></li> <li><a href="#org76b5aa7">1.1.3. Source</a></li>
</ul> </ul>
</li> </li>
</ul> </ul>
@ -348,12 +348,12 @@ for the JavaScript code in this tag.
</div> </div>
</div> </div>
<div id="outline-container-org13e907f" class="outline-2"> <div id="outline-container-org26ded62" class="outline-2">
<h2 id="org13e907f"><span class="section-number-2">1</span> Matrix operations</h2> <h2 id="org26ded62"><span class="section-number-2">1</span> Matrix operations</h2>
<div class="outline-text-2" id="text-1"> <div class="outline-text-2" id="text-1">
</div> </div>
<div id="outline-container-org78f25fa" class="outline-3"> <div id="outline-container-orgda3bbcb" class="outline-3">
<h3 id="org78f25fa"><span class="section-number-3">1.1</span> <code>qmckl_dgemm</code></h3> <h3 id="orgda3bbcb"><span class="section-number-3">1.1</span> <code>qmckl_dgemm</code></h3>
<div class="outline-text-3" id="text-1-1"> <div class="outline-text-3" id="text-1-1">
<p> <p>
Matrix multiply: \(C_{ij} = \beta C_{ij} + \alpha \sum_{k} A_{ik} \cdot B_{kj}\) using Fortran <code>matmul</code> function. Matrix multiply: \(C_{ij} = \beta C_{ij} + \alpha \sum_{k} A_{ik} \cdot B_{kj}\) using Fortran <code>matmul</code> function.
@ -363,7 +363,7 @@ Matrix multiply: \(C_{ij} = \beta C_{ij} + \alpha \sum_{k} A_{ik} \cdot B_{kj}\)
TODO: Add description about the external library dependence. TODO: Add description about the external library dependence.
</p> </p>
<table id="org58e4586" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides"> <table id="org081c457" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup> <colgroup>
@ -477,8 +477,8 @@ TODO: Add description about the external library dependence.
</table> </table>
</div> </div>
<div id="outline-container-orge1b6aab" class="outline-4"> <div id="outline-container-org1d06fee" class="outline-4">
<h4 id="orge1b6aab"><span class="section-number-4">1.1.1</span> Requirements</h4> <h4 id="org1d06fee"><span class="section-number-4">1.1.1</span> Requirements</h4>
<div class="outline-text-4" id="text-1-1-1"> <div class="outline-text-4" id="text-1-1-1">
<ul class="org-ul"> <ul class="org-ul">
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li> <li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
@ -495,8 +495,8 @@ TODO: Add description about the external library dependence.
</div> </div>
</div> </div>
<div id="outline-container-org11a6bc7" class="outline-4"> <div id="outline-container-org0e409c1" class="outline-4">
<h4 id="org11a6bc7"><span class="section-number-4">1.1.2</span> C header</h4> <h4 id="org0e409c1"><span class="section-number-4">1.1.2</span> C header</h4>
<div class="outline-text-4" id="text-1-1-2"> <div class="outline-text-4" id="text-1-1-2">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_dgemm</span> ( <pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_dgemm</span> (
@ -520,8 +520,8 @@ TODO: Add description about the external library dependence.
</div> </div>
<div id="outline-container-org9747ad3" class="outline-4"> <div id="outline-container-org76b5aa7" class="outline-4">
<h4 id="org9747ad3"><span class="section-number-4">1.1.3</span> Source</h4> <h4 id="org76b5aa7"><span class="section-number-4">1.1.3</span> Source</h4>
<div class="outline-text-4" id="text-1-1-3"> <div class="outline-text-4" id="text-1-1-3">
<div class="org-src-container"> <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_dgemm_f</span><span style="color: #000000; background-color: #ffffff;">(context, TransA, TransB, m, n, k, alpha, A, LDA, B, LDB, beta, C, LDC)</span><span style="color: #a0522d;"> </span><span style="color: #a020f0;">&amp;</span> <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_dgemm_f</span><span style="color: #000000; background-color: #ffffff;">(context, TransA, TransB, m, n, k, alpha, A, LDA, B, LDB, beta, C, LDC)</span><span style="color: #a0522d;"> </span><span style="color: #a020f0;">&amp;</span>
@ -588,35 +588,35 @@ TODO: Add description about the external library dependence.
<span style="color: #a020f0;">return</span> <span style="color: #a020f0;">return</span>
<span style="color: #a020f0;">endif</span> <span style="color: #a020f0;">endif</span>
<span style="color: #a020f0;">if</span> (LDA_2 <span style="color: #a020f0;">.ne.</span> m) <span style="color: #a020f0;">then</span> <span style="color: #a020f0;">if</span> (LDA_2 /= m) <span style="color: #a020f0;">then</span>
info = QMCKL_INVALID_ARG_9 info = QMCKL_INVALID_ARG_9
<span style="color: #a020f0;">return</span> <span style="color: #a020f0;">return</span>
<span style="color: #a020f0;">endif</span> <span style="color: #a020f0;">endif</span>
<span style="color: #a020f0;">if</span> (LDB_2 <span style="color: #a020f0;">.ne.</span> k) <span style="color: #a020f0;">then</span> <span style="color: #a020f0;">if</span> (LDB_2 /= k) <span style="color: #a020f0;">then</span>
info = QMCKL_INVALID_ARG_10 info = QMCKL_INVALID_ARG_10
<span style="color: #a020f0;">return</span> <span style="color: #a020f0;">return</span>
<span style="color: #a020f0;">endif</span> <span style="color: #a020f0;">endif</span>
<span style="color: #a020f0;">if</span> (LDC <span style="color: #a020f0;">.ne.</span> m) <span style="color: #a020f0;">then</span> <span style="color: #a020f0;">if</span> (LDC /= m) <span style="color: #a020f0;">then</span>
info = QMCKL_INVALID_ARG_13 info = QMCKL_INVALID_ARG_13
<span style="color: #a020f0;">return</span> <span style="color: #a020f0;">return</span>
<span style="color: #a020f0;">endif</span> <span style="color: #a020f0;">endif</span>
<span style="color: #a020f0;">if</span> (TransA) <span style="color: #a020f0;">then</span> <span style="color: #a020f0;">if</span> (TransA) <span style="color: #a020f0;">then</span>
<span style="color: #a020f0;">if</span> (alpha == 1.d0 &amp;&amp; beta == 0.d0) <span style="color: #a020f0;">then</span> <span style="color: #a020f0;">if</span> (alpha == 1.d0 <span style="color: #a020f0;">.and.</span> beta == 0.d0) <span style="color: #a020f0;">then</span>
C = <span style="color: #a020f0;">matmul</span>(AT,B) C = <span style="color: #a020f0;">matmul</span>(AT,B)
<span style="color: #a020f0;">else</span> <span style="color: #a020f0;">else</span>
C = beta*C + alpha*<span style="color: #a020f0;">matmul</span>(AT,B) C = beta*C + alpha*<span style="color: #a020f0;">matmul</span>(AT,B)
<span style="color: #a020f0;">endif</span> <span style="color: #a020f0;">endif</span>
<span style="color: #a020f0;">else if</span> (TransB) <span style="color: #a020f0;">then</span> <span style="color: #a020f0;">else if</span> (TransB) <span style="color: #a020f0;">then</span>
<span style="color: #a020f0;">if</span> (alpha == 1.d0 &amp;&amp; beta == 0.d0) <span style="color: #a020f0;">then</span> <span style="color: #a020f0;">if</span> (alpha == 1.d0 <span style="color: #a020f0;">.and.</span> beta == 0.d0) <span style="color: #a020f0;">then</span>
C = <span style="color: #a020f0;">matmul</span>(A,BT) C = <span style="color: #a020f0;">matmul</span>(A,BT)
<span style="color: #a020f0;">else</span> <span style="color: #a020f0;">else</span>
C = beta*C + alpha*<span style="color: #a020f0;">matmul</span>(A,BT) C = beta*C + alpha*<span style="color: #a020f0;">matmul</span>(A,BT)
<span style="color: #a020f0;">endif</span> <span style="color: #a020f0;">endif</span>
<span style="color: #a020f0;">else</span> <span style="color: #a020f0;">else</span>
<span style="color: #a020f0;">if</span> (alpha == 1.d0 &amp;&amp; beta == 0.d0) <span style="color: #a020f0;">then</span> <span style="color: #a020f0;">if</span> (alpha == 1.d0 <span style="color: #a020f0;">.and.</span> beta == 0.d0) <span style="color: #a020f0;">then</span>
C = <span style="color: #a020f0;">matmul</span>(A,B) C = <span style="color: #a020f0;">matmul</span>(A,B)
<span style="color: #a020f0;">else</span> <span style="color: #a020f0;">else</span>
C = beta*C + alpha*<span style="color: #a020f0;">matmul</span>(A,B) C = beta*C + alpha*<span style="color: #a020f0;">matmul</span>(A,B)
@ -632,7 +632,7 @@ TODO: Add description about the external library dependence.
</div> </div>
<div id="postamble" class="status"> <div id="postamble" class="status">
<p class="author">Author: TREX CoE</p> <p class="author">Author: TREX CoE</p>
<p class="date">Created: 2021-10-14 Thu 19:59</p> <p class="date">Created: 2021-10-17 Sun 16:00</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p> <p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div> </div>
</body> </body>

44
qmckl_context.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en"> <html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head> <head>
<!-- 2021-10-14 Thu 19:59 --> <!-- 2021-10-17 Sun 15:59 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" /> <meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" /> <meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Context</title> <title>Context</title>
@ -311,21 +311,21 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2> <h2>Table of Contents</h2>
<div id="text-table-of-contents"> <div id="text-table-of-contents">
<ul> <ul>
<li><a href="#org8c85af8">1. Context handling</a> <li><a href="#org870fd95">1. Context handling</a>
<ul> <ul>
<li><a href="#org867d3ff">1.1. Data structure</a></li> <li><a href="#org3f9442f">1.1. Data structure</a></li>
<li><a href="#orgaefc291">1.2. Creation</a></li> <li><a href="#org81e7d48">1.2. Creation</a></li>
<li><a href="#orgf26d5f5">1.3. Locking</a></li> <li><a href="#orgaf70c14">1.3. Locking</a></li>
<li><a href="#orgf2946a9">1.4. <span class="todo TODO">TODO</span> Copy</a></li> <li><a href="#org5245ef1">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
<li><a href="#org18b154a">1.5. Destroy</a></li> <li><a href="#org3867a9d">1.5. Destroy</a></li>
</ul> </ul>
</li> </li>
</ul> </ul>
</div> </div>
</div> </div>
<div id="outline-container-org8c85af8" class="outline-2"> <div id="outline-container-org870fd95" class="outline-2">
<h2 id="org8c85af8"><span class="section-number-2">1</span> Context handling</h2> <h2 id="org870fd95"><span class="section-number-2">1</span> Context handling</h2>
<div class="outline-text-2" id="text-1"> <div class="outline-text-2" id="text-1">
<p> <p>
The context variable is a handle for the state of the library, 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> </p>
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c" id="org94bcf71"><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="org881d2a7"><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 <span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">QMCKL_NULL_CONTEXT</span> (qmckl_context) 0
</pre> </pre>
</div> </div>
@ -356,8 +356,8 @@ and <code>ctx</code> is a <code>qmckl_context_struct*</code> pointer.
</p> </p>
</div> </div>
<div id="outline-container-org867d3ff" class="outline-3"> <div id="outline-container-org3f9442f" class="outline-3">
<h3 id="org867d3ff"><span class="section-number-3">1.1</span> Data structure</h3> <h3 id="org3f9442f"><span class="section-number-3">1.1</span> Data structure</h3>
<div class="outline-text-3" id="text-1-1"> <div class="outline-text-3" id="text-1-1">
<p> <p>
The context keeps a ``date'' that allows to check which data needs The context keeps a ``date'' that allows to check which data needs
@ -367,7 +367,7 @@ coordinates are updated.
<p> <p>
When a new element is added to the context, the functions When a new element is added to the context, the functions
<a href="#orgaefc291">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org18b154a">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#orgf2946a9">qmckl<sub>context</sub><sub>copy</sub></a> <a href="#org81e7d48">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org3867a9d">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org5245ef1">qmckl<sub>context</sub><sub>copy</sub></a>
should be updated inorder to make deep copies. should be updated inorder to make deep copies.
</p> </p>
@ -416,8 +416,8 @@ if the context is valid, <code>QMCKL_NULL_CONTEXT</code> otherwise.
</div> </div>
</div> </div>
<div id="outline-container-orgaefc291" class="outline-3"> <div id="outline-container-org81e7d48" class="outline-3">
<h3 id="orgaefc291"><span class="section-number-3">1.2</span> Creation</h3> <h3 id="org81e7d48"><span class="section-number-3">1.2</span> Creation</h3>
<div class="outline-text-3" id="text-1-2"> <div class="outline-text-3" id="text-1-2">
<p> <p>
To create a new context, <code>qmckl_context_create()</code> should be used. To create a new context, <code>qmckl_context_create()</code> should be used.
@ -502,8 +502,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
</div> </div>
</div> </div>
</div> </div>
<div id="outline-container-orgf26d5f5" class="outline-3"> <div id="outline-container-orgaf70c14" class="outline-3">
<h3 id="orgf26d5f5"><span class="section-number-3">1.3</span> Locking</h3> <h3 id="orgaf70c14"><span class="section-number-3">1.3</span> Locking</h3>
<div class="outline-text-3" id="text-1-3"> <div class="outline-text-3" id="text-1-3">
<p> <p>
For thread safety, the context may be locked/unlocked. The lock is For thread safety, the context may be locked/unlocked. The lock is
@ -548,8 +548,8 @@ number of times the thread has locked it is saved in the
</div> </div>
</div> </div>
<div id="outline-container-orgf2946a9" class="outline-3"> <div id="outline-container-org5245ef1" class="outline-3">
<h3 id="orgf2946a9"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3> <h3 id="org5245ef1"><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"> <div class="outline-text-3" id="text-1-4">
<p> <p>
<code>qmckl_context_copy</code> makes a deep copy of a context. It returns <code>qmckl_context_copy</code> makes a deep copy of a context. It returns
@ -597,8 +597,8 @@ number of times the thread has locked it is saved in the
</div> </div>
</div> </div>
</div> </div>
<div id="outline-container-org18b154a" class="outline-3"> <div id="outline-container-org3867a9d" class="outline-3">
<h3 id="org18b154a"><span class="section-number-3">1.5</span> Destroy</h3> <h3 id="org3867a9d"><span class="section-number-3">1.5</span> Destroy</h3>
<div class="outline-text-3" id="text-1-5"> <div class="outline-text-3" id="text-1-5">
<p> <p>
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched. The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
@ -652,7 +652,7 @@ It frees the context, and returns the previous context.
</div> </div>
<div id="postamble" class="status"> <div id="postamble" class="status">
<p class="author">Author: TREX CoE</p> <p class="author">Author: TREX CoE</p>
<p class="date">Created: 2021-10-14 Thu 19:59</p> <p class="date">Created: 2021-10-17 Sun 15:59</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p> <p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div> </div>
</body> </body>

156
qmckl_distance.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en"> <html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head> <head>
<!-- 2021-10-14 Thu 19:59 --> <!-- 2021-10-17 Sun 15:59 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" /> <meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" /> <meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Inter-particle distances</title> <title>Inter-particle distances</title>
@ -333,50 +333,50 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2> <h2>Table of Contents</h2>
<div id="text-table-of-contents"> <div id="text-table-of-contents">
<ul> <ul>
<li><a href="#org9cab57c">1. Squared distance</a> <li><a href="#orgd634646">1. Squared distance</a>
<ul> <ul>
<li><a href="#org5355385">1.1. <code>qmckl_distance_sq</code></a> <li><a href="#orgcad6abe">1.1. <code>qmckl_distance_sq</code></a>
<ul> <ul>
<li><a href="#org14f2193">1.1.1. Requirements</a></li> <li><a href="#org1f95de0">1.1.1. Requirements</a></li>
<li><a href="#org3a9aeff">1.1.2. C header</a></li> <li><a href="#orgeb67a0c">1.1.2. C header</a></li>
<li><a href="#org2493d65">1.1.3. Source</a></li> <li><a href="#orgeb27127">1.1.3. Source</a></li>
<li><a href="#orgf9476e6">1.1.4. Performance</a></li> <li><a href="#orgb22814c">1.1.4. Performance</a></li>
</ul> </ul>
</li> </li>
</ul> </ul>
</li> </li>
<li><a href="#org6b5c0dc">2. Distance</a> <li><a href="#org63feffe">2. Distance</a>
<ul> <ul>
<li><a href="#org497ddb5">2.1. <code>qmckl_distance</code></a> <li><a href="#org93295d3">2.1. <code>qmckl_distance</code></a>
<ul> <ul>
<li><a href="#org7c19723">2.1.1. Requirements</a></li> <li><a href="#org264c2f7">2.1.1. Requirements</a></li>
<li><a href="#org0f8551c">2.1.2. C header</a></li> <li><a href="#org6ad9a6b">2.1.2. C header</a></li>
<li><a href="#orgcc983a5">2.1.3. Source</a></li> <li><a href="#orgfd483ac">2.1.3. Source</a></li>
<li><a href="#orgd8f5ba9">2.1.4. Performance</a></li> <li><a href="#orgc9bbe2d">2.1.4. Performance</a></li>
</ul> </ul>
</li> </li>
</ul> </ul>
</li> </li>
<li><a href="#orgfa46d48">3. Rescaled Distance</a> <li><a href="#org163dc07">3. Rescaled Distance</a>
<ul> <ul>
<li><a href="#org9b1b266">3.1. <code>qmckl_distance_rescaled</code></a> <li><a href="#org4ec4e9a">3.1. <code>qmckl_distance_rescaled</code></a>
<ul> <ul>
<li><a href="#orgbfb73f3">3.1.1. Requirements</a></li> <li><a href="#orgc019b51">3.1.1. Requirements</a></li>
<li><a href="#org611cece">3.1.2. C header</a></li> <li><a href="#org7e2fac1">3.1.2. C header</a></li>
<li><a href="#orgdfe8e23">3.1.3. Source</a></li> <li><a href="#org1076c3a">3.1.3. Source</a></li>
<li><a href="#orge1a993c">3.1.4. Performance</a></li> <li><a href="#org0b58d0c">3.1.4. Performance</a></li>
</ul> </ul>
</li> </li>
</ul> </ul>
</li> </li>
<li><a href="#orgbbc8b12">4. Rescaled Distance Derivatives</a> <li><a href="#orgad396dc">4. Rescaled Distance Derivatives</a>
<ul> <ul>
<li><a href="#org3b57ce4">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a> <li><a href="#orge8c5afa">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a>
<ul> <ul>
<li><a href="#org9c44b8b">4.1.1. Requirements</a></li> <li><a href="#org3475190">4.1.1. Requirements</a></li>
<li><a href="#org5b55bf0">4.1.2. C header</a></li> <li><a href="#orgb41c70f">4.1.2. C header</a></li>
<li><a href="#org32cdd65">4.1.3. Source</a></li> <li><a href="#org530ba96">4.1.3. Source</a></li>
<li><a href="#orgf71ac95">4.1.4. Performance</a></li> <li><a href="#org8cd5e72">4.1.4. Performance</a></li>
</ul> </ul>
</li> </li>
</ul> </ul>
@ -385,12 +385,12 @@ for the JavaScript code in this tag.
</div> </div>
</div> </div>
<div id="outline-container-org9cab57c" class="outline-2"> <div id="outline-container-orgd634646" class="outline-2">
<h2 id="org9cab57c"><span class="section-number-2">1</span> Squared distance</h2> <h2 id="orgd634646"><span class="section-number-2">1</span> Squared distance</h2>
<div class="outline-text-2" id="text-1"> <div class="outline-text-2" id="text-1">
</div> </div>
<div id="outline-container-org5355385" class="outline-3"> <div id="outline-container-orgcad6abe" class="outline-3">
<h3 id="org5355385"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3> <h3 id="orgcad6abe"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
<div class="outline-text-3" id="text-1-1"> <div class="outline-text-3" id="text-1-1">
<p> <p>
<code>qmckl_distance_sq</code> computes the matrix of the squared distances <code>qmckl_distance_sq</code> computes the matrix of the squared distances
@ -403,7 +403,7 @@ between all pairs of points in two sets, one point within each set:
\] \]
</p> </p>
<table id="org93c2ea3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides"> <table id="orgfa1a8e0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup> <colgroup>
@ -496,8 +496,8 @@ between all pairs of points in two sets, one point within each set:
</table> </table>
</div> </div>
<div id="outline-container-org14f2193" class="outline-4"> <div id="outline-container-org1f95de0" class="outline-4">
<h4 id="org14f2193"><span class="section-number-4">1.1.1</span> Requirements</h4> <h4 id="org1f95de0"><span class="section-number-4">1.1.1</span> Requirements</h4>
<div class="outline-text-4" id="text-1-1-1"> <div class="outline-text-4" id="text-1-1-1">
<ul class="org-ul"> <ul class="org-ul">
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li> <li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
@ -515,8 +515,8 @@ between all pairs of points in two sets, one point within each set:
</div> </div>
</div> </div>
<div id="outline-container-org3a9aeff" class="outline-4"> <div id="outline-container-orgeb67a0c" class="outline-4">
<h4 id="org3a9aeff"><span class="section-number-4">1.1.2</span> C header</h4> <h4 id="orgeb67a0c"><span class="section-number-4">1.1.2</span> C header</h4>
<div class="outline-text-4" id="text-1-1-2"> <div class="outline-text-4" id="text-1-1-2">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_sq</span> ( <pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_sq</span> (
@ -536,8 +536,8 @@ between all pairs of points in two sets, one point within each set:
</div> </div>
</div> </div>
<div id="outline-container-org2493d65" class="outline-4"> <div id="outline-container-orgeb27127" class="outline-4">
<h4 id="org2493d65"><span class="section-number-4">1.1.3</span> Source</h4> <h4 id="orgeb27127"><span class="section-number-4">1.1.3</span> Source</h4>
<div class="outline-text-4" id="text-1-1-3"> <div class="outline-text-4" id="text-1-1-3">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_sq_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&amp;</span> <pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_sq_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&amp;</span>
@ -672,8 +672,8 @@ between all pairs of points in two sets, one point within each set:
</div> </div>
</div> </div>
<div id="outline-container-orgf9476e6" class="outline-4"> <div id="outline-container-orgb22814c" class="outline-4">
<h4 id="orgf9476e6"><span class="section-number-4">1.1.4</span> Performance</h4> <h4 id="orgb22814c"><span class="section-number-4">1.1.4</span> Performance</h4>
<div class="outline-text-4" id="text-1-1-4"> <div class="outline-text-4" id="text-1-1-4">
<p> <p>
This function is more efficient when <code>A</code> and <code>B</code> are This function is more efficient when <code>A</code> and <code>B</code> are
@ -683,12 +683,12 @@ transposed.
</div> </div>
</div> </div>
</div> </div>
<div id="outline-container-org6b5c0dc" class="outline-2"> <div id="outline-container-org63feffe" class="outline-2">
<h2 id="org6b5c0dc"><span class="section-number-2">2</span> Distance</h2> <h2 id="org63feffe"><span class="section-number-2">2</span> Distance</h2>
<div class="outline-text-2" id="text-2"> <div class="outline-text-2" id="text-2">
</div> </div>
<div id="outline-container-org497ddb5" class="outline-3"> <div id="outline-container-org93295d3" class="outline-3">
<h3 id="org497ddb5"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3> <h3 id="org93295d3"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
<div class="outline-text-3" id="text-2-1"> <div class="outline-text-3" id="text-2-1">
<p> <p>
<code>qmckl_distance</code> computes the matrix of the distances between all <code>qmckl_distance</code> computes the matrix of the distances between all
@ -706,7 +706,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran. the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
</p> </p>
<table id="org42d6f45" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides"> <table id="org74cb09c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup> <colgroup>
@ -799,8 +799,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
</table> </table>
</div> </div>
<div id="outline-container-org7c19723" class="outline-4"> <div id="outline-container-org264c2f7" class="outline-4">
<h4 id="org7c19723"><span class="section-number-4">2.1.1</span> Requirements</h4> <h4 id="org264c2f7"><span class="section-number-4">2.1.1</span> Requirements</h4>
<div class="outline-text-4" id="text-2-1-1"> <div class="outline-text-4" id="text-2-1-1">
<ul class="org-ul"> <ul class="org-ul">
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li> <li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
@ -818,8 +818,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
</div> </div>
</div> </div>
<div id="outline-container-org0f8551c" class="outline-4"> <div id="outline-container-org6ad9a6b" class="outline-4">
<h4 id="org0f8551c"><span class="section-number-4">2.1.2</span> C header</h4> <h4 id="org6ad9a6b"><span class="section-number-4">2.1.2</span> C header</h4>
<div class="outline-text-4" id="text-2-1-2"> <div class="outline-text-4" id="text-2-1-2">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> ( <pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
@ -839,8 +839,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
</div> </div>
</div> </div>
<div id="outline-container-orgcc983a5" class="outline-4"> <div id="outline-container-orgfd483ac" class="outline-4">
<h4 id="orgcc983a5"><span class="section-number-4">2.1.3</span> Source</h4> <h4 id="orgfd483ac"><span class="section-number-4">2.1.3</span> Source</h4>
<div class="outline-text-4" id="text-2-1-3"> <div class="outline-text-4" id="text-2-1-3">
<div class="org-src-container"> <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;">&amp;</span> <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;">&amp;</span>
@ -1007,8 +1007,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
</div> </div>
</div> </div>
<div id="outline-container-orgd8f5ba9" class="outline-4"> <div id="outline-container-orgc9bbe2d" class="outline-4">
<h4 id="orgd8f5ba9"><span class="section-number-4">2.1.4</span> Performance</h4> <h4 id="orgc9bbe2d"><span class="section-number-4">2.1.4</span> Performance</h4>
<div class="outline-text-4" id="text-2-1-4"> <div class="outline-text-4" id="text-2-1-4">
<p> <p>
This function is more efficient when <code>A</code> and <code>B</code> are transposed. This function is more efficient when <code>A</code> and <code>B</code> are transposed.
@ -1018,12 +1018,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
</div> </div>
</div> </div>
<div id="outline-container-orgfa46d48" class="outline-2"> <div id="outline-container-org163dc07" class="outline-2">
<h2 id="orgfa46d48"><span class="section-number-2">3</span> Rescaled Distance</h2> <h2 id="org163dc07"><span class="section-number-2">3</span> Rescaled Distance</h2>
<div class="outline-text-2" id="text-3"> <div class="outline-text-2" id="text-3">
</div> </div>
<div id="outline-container-org9b1b266" class="outline-3"> <div id="outline-container-org4ec4e9a" class="outline-3">
<h3 id="org9b1b266"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3> <h3 id="org4ec4e9a"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
<div class="outline-text-3" id="text-3-1"> <div class="outline-text-3" id="text-3-1">
<p> <p>
<code>qmckl_distance_rescaled</code> computes the matrix of the rescaled distances between all <code>qmckl_distance_rescaled</code> computes the matrix of the rescaled distances between all
@ -1041,7 +1041,7 @@ 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. the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
</p> </p>
<table id="org5dd23d2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides"> <table id="org20971a2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup> <colgroup>
@ -1141,8 +1141,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
</table> </table>
</div> </div>
<div id="outline-container-orgbfb73f3" class="outline-4"> <div id="outline-container-orgc019b51" class="outline-4">
<h4 id="orgbfb73f3"><span class="section-number-4">3.1.1</span> Requirements</h4> <h4 id="orgc019b51"><span class="section-number-4">3.1.1</span> Requirements</h4>
<div class="outline-text-4" id="text-3-1-1"> <div class="outline-text-4" id="text-3-1-1">
<ul class="org-ul"> <ul class="org-ul">
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li> <li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
@ -1160,8 +1160,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
</div> </div>
</div> </div>
<div id="outline-container-org611cece" class="outline-4"> <div id="outline-container-org7e2fac1" class="outline-4">
<h4 id="org611cece"><span class="section-number-4">3.1.2</span> C header</h4> <h4 id="org7e2fac1"><span class="section-number-4">3.1.2</span> C header</h4>
<div class="outline-text-4" id="text-3-1-2"> <div class="outline-text-4" id="text-3-1-2">
<div class="org-src-container"> <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> ( <pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span> (
@ -1182,8 +1182,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
</div> </div>
</div> </div>
<div id="outline-container-orgdfe8e23" class="outline-4"> <div id="outline-container-org1076c3a" class="outline-4">
<h4 id="orgdfe8e23"><span class="section-number-4">3.1.3</span> Source</h4> <h4 id="org1076c3a"><span class="section-number-4">3.1.3</span> Source</h4>
<div class="outline-text-4" id="text-3-1-3"> <div class="outline-text-4" id="text-3-1-3">
<div class="org-src-container"> <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;">&amp;</span> <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;">&amp;</span>
@ -1353,8 +1353,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
</div> </div>
</div> </div>
<div id="outline-container-orge1a993c" class="outline-4"> <div id="outline-container-org0b58d0c" class="outline-4">
<h4 id="orge1a993c"><span class="section-number-4">3.1.4</span> Performance</h4> <h4 id="org0b58d0c"><span class="section-number-4">3.1.4</span> Performance</h4>
<div class="outline-text-4" id="text-3-1-4"> <div class="outline-text-4" id="text-3-1-4">
<p> <p>
This function is more efficient when <code>A</code> and <code>B</code> are transposed. This function is more efficient when <code>A</code> and <code>B</code> are transposed.
@ -1363,12 +1363,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
</div> </div>
</div> </div>
</div> </div>
<div id="outline-container-orgbbc8b12" class="outline-2"> <div id="outline-container-orgad396dc" class="outline-2">
<h2 id="orgbbc8b12"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2> <h2 id="orgad396dc"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
<div class="outline-text-2" id="text-4"> <div class="outline-text-2" id="text-4">
</div> </div>
<div id="outline-container-org3b57ce4" class="outline-3"> <div id="outline-container-orge8c5afa" class="outline-3">
<h3 id="org3b57ce4"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3> <h3 id="orge8c5afa"><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"> <div class="outline-text-3" id="text-4-1">
<p> <p>
<code>qmckl_distance_rescaled_deriv_e</code> computes the matrix of the gradient and laplacian of the <code>qmckl_distance_rescaled_deriv_e</code> computes the matrix of the gradient and laplacian of the
@ -1435,7 +1435,7 @@ 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. the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
</p> </p>
<table id="org1e9475f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides"> <table id="org9ae41c5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup> <colgroup>
@ -1535,8 +1535,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
</table> </table>
</div> </div>
<div id="outline-container-org9c44b8b" class="outline-4"> <div id="outline-container-org3475190" class="outline-4">
<h4 id="org9c44b8b"><span class="section-number-4">4.1.1</span> Requirements</h4> <h4 id="org3475190"><span class="section-number-4">4.1.1</span> Requirements</h4>
<div class="outline-text-4" id="text-4-1-1"> <div class="outline-text-4" id="text-4-1-1">
<ul class="org-ul"> <ul class="org-ul">
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li> <li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
@ -1554,8 +1554,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
</div> </div>
</div> </div>
<div id="outline-container-org5b55bf0" class="outline-4"> <div id="outline-container-orgb41c70f" class="outline-4">
<h4 id="org5b55bf0"><span class="section-number-4">4.1.2</span> C header</h4> <h4 id="orgb41c70f"><span class="section-number-4">4.1.2</span> C header</h4>
<div class="outline-text-4" id="text-4-1-2"> <div class="outline-text-4" id="text-4-1-2">
<div class="org-src-container"> <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_deriv_e</span> ( <pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled_deriv_e</span> (
@ -1576,8 +1576,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
</div> </div>
</div> </div>
<div id="outline-container-org32cdd65" class="outline-4"> <div id="outline-container-org530ba96" class="outline-4">
<h4 id="org32cdd65"><span class="section-number-4">4.1.3</span> Source</h4> <h4 id="org530ba96"><span class="section-number-4">4.1.3</span> Source</h4>
<div class="outline-text-4" id="text-4-1-3"> <div class="outline-text-4" id="text-4-1-3">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_rescaled_deriv_e_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&amp;</span> <pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_rescaled_deriv_e_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&amp;</span>
@ -1768,8 +1768,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
</div> </div>
</div> </div>
<div id="outline-container-orgf71ac95" class="outline-4"> <div id="outline-container-org8cd5e72" class="outline-4">
<h4 id="orgf71ac95"><span class="section-number-4">4.1.4</span> Performance</h4> <h4 id="org8cd5e72"><span class="section-number-4">4.1.4</span> Performance</h4>
<div class="outline-text-4" id="text-4-1-4"> <div class="outline-text-4" id="text-4-1-4">
<p> <p>
This function is more efficient when <code>A</code> and <code>B</code> are transposed. This function is more efficient when <code>A</code> and <code>B</code> are transposed.
@ -1781,7 +1781,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
</div> </div>
<div id="postamble" class="status"> <div id="postamble" class="status">
<p class="author">Author: TREX CoE</p> <p class="author">Author: TREX CoE</p>
<p class="date">Created: 2021-10-14 Thu 19:59</p> <p class="date">Created: 2021-10-17 Sun 15:59</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p> <p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div> </div>
</body> </body>

220
qmckl_electron.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en"> <html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head> <head>
<!-- 2021-10-14 Thu 19:59 --> <!-- 2021-10-17 Sun 15:59 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" /> <meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" /> <meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Electrons</title> <title>Electrons</title>
@ -333,63 +333,63 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2> <h2>Table of Contents</h2>
<div id="text-table-of-contents"> <div id="text-table-of-contents">
<ul> <ul>
<li><a href="#org5d40341">1. Context</a> <li><a href="#org50cd8cb">1. Context</a>
<ul> <ul>
<li><a href="#org7e6bcbb">1.1. Data structure</a></li> <li><a href="#orga6427e1">1.1. Data structure</a></li>
<li><a href="#orgfc60987">1.2. Access functions</a> <li><a href="#org6a3b2c0">1.2. Access functions</a>
<ul> <ul>
<li><a href="#org90574f3">1.2.1. Number of electrons</a></li> <li><a href="#orgd60bc61">1.2.1. Number of electrons</a></li>
<li><a href="#org6c829f5">1.2.2. Number of walkers</a></li> <li><a href="#orgc5ae1ba">1.2.2. Number of walkers</a></li>
<li><a href="#org718d862">1.2.3. Scaling factors Kappa</a></li> <li><a href="#org1af29d9">1.2.3. Scaling factors Kappa</a></li>
<li><a href="#orgcd588fb">1.2.4. Electron coordinates</a></li> <li><a href="#org2b2aeec">1.2.4. Electron coordinates</a></li>
</ul> </ul>
</li> </li>
<li><a href="#orgbf72bae">1.3. Initialization functions</a></li> <li><a href="#orgd52ab9f">1.3. Initialization functions</a></li>
<li><a href="#org1bafc10">1.4. Test</a></li> <li><a href="#orga80cf0b">1.4. Test</a></li>
</ul> </ul>
</li> </li>
<li><a href="#org846ddd5">2. Computation</a> <li><a href="#org39444ac">2. Computation</a>
<ul> <ul>
<li><a href="#org9462f3c">2.1. Electron-electron distances</a> <li><a href="#org65b5e74">2.1. Electron-electron distances</a>
<ul> <ul>
<li><a href="#org4e79112">2.1.1. Get</a></li> <li><a href="#org504b60c">2.1.1. Get</a></li>
<li><a href="#orgb0cdfae">2.1.2. Compute</a></li> <li><a href="#orgef0741d">2.1.2. Compute</a></li>
<li><a href="#orga63e976">2.1.3. Test</a></li> <li><a href="#org39badaf">2.1.3. Test</a></li>
</ul> </ul>
</li> </li>
<li><a href="#org3305204">2.2. Electron-electron rescaled distances</a> <li><a href="#org969d57f">2.2. Electron-electron rescaled distances</a>
<ul> <ul>
<li><a href="#orgdc96662">2.2.1. Get</a></li> <li><a href="#org56bf153">2.2.1. Get</a></li>
<li><a href="#org4db1a3d">2.2.2. Compute</a></li> <li><a href="#org59773ed">2.2.2. Compute</a></li>
<li><a href="#orgcdca935">2.2.3. Test</a></li> <li><a href="#org17ceb7b">2.2.3. Test</a></li>
</ul> </ul>
</li> </li>
<li><a href="#orgf0d014f">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a> <li><a href="#org3849144">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
<ul> <ul>
<li><a href="#org428a185">2.3.1. Get</a></li> <li><a href="#org18126db">2.3.1. Get</a></li>
<li><a href="#org1779275">2.3.2. Compute</a></li> <li><a href="#org558ddaf">2.3.2. Compute</a></li>
<li><a href="#orga3ca49f">2.3.3. Test</a></li> <li><a href="#orge782cc0">2.3.3. Test</a></li>
</ul> </ul>
</li> </li>
<li><a href="#orgcd84dcb">2.4. Electron-nucleus distances</a> <li><a href="#org1a2bffe">2.4. Electron-nucleus distances</a>
<ul> <ul>
<li><a href="#org12fe1dd">2.4.1. Get</a></li> <li><a href="#orgdbe3b84">2.4.1. Get</a></li>
<li><a href="#org3f5cde5">2.4.2. Compute</a></li> <li><a href="#org069110a">2.4.2. Compute</a></li>
<li><a href="#orgdbbfb60">2.4.3. Test</a></li> <li><a href="#org79b8c4a">2.4.3. Test</a></li>
</ul> </ul>
</li> </li>
<li><a href="#org2604979">2.5. Electron-nucleus rescaled distances</a> <li><a href="#orgdf0aec3">2.5. Electron-nucleus rescaled distances</a>
<ul> <ul>
<li><a href="#org25747f1">2.5.1. Get</a></li> <li><a href="#org8c526b4">2.5.1. Get</a></li>
<li><a href="#orge7da389">2.5.2. Compute</a></li> <li><a href="#org030faa0">2.5.2. Compute</a></li>
<li><a href="#org7cd92df">2.5.3. Test</a></li> <li><a href="#org71bd4ef">2.5.3. Test</a></li>
</ul> </ul>
</li> </li>
<li><a href="#org18e3578">2.6. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a> <li><a href="#org77d098a">2.6. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
<ul> <ul>
<li><a href="#org76a298e">2.6.1. Get</a></li> <li><a href="#org7005774">2.6.1. Get</a></li>
<li><a href="#orga9100a9">2.6.2. Compute</a></li> <li><a href="#org3372fed">2.6.2. Compute</a></li>
<li><a href="#org4f4ac44">2.6.3. Test</a></li> <li><a href="#orgd73996d">2.6.3. Test</a></li>
</ul> </ul>
</li> </li>
</ul> </ul>
@ -398,8 +398,8 @@ for the JavaScript code in this tag.
</div> </div>
</div> </div>
<div id="outline-container-org5d40341" class="outline-2"> <div id="outline-container-org50cd8cb" class="outline-2">
<h2 id="org5d40341"><span class="section-number-2">1</span> Context</h2> <h2 id="org50cd8cb"><span class="section-number-2">1</span> Context</h2>
<div class="outline-text-2" id="text-1"> <div class="outline-text-2" id="text-1">
<p> <p>
The following data stored in the context: The following data stored in the context:
@ -557,8 +557,8 @@ The following data stored in the context:
</table> </table>
</div> </div>
<div id="outline-container-org7e6bcbb" class="outline-3"> <div id="outline-container-orga6427e1" class="outline-3">
<h3 id="org7e6bcbb"><span class="section-number-3">1.1</span> Data structure</h3> <h3 id="orga6427e1"><span class="section-number-3">1.1</span> Data structure</h3>
<div class="outline-text-3" id="text-1-1"> <div class="outline-text-3" id="text-1-1">
<div class="org-src-container"> <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> { <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> {
@ -633,8 +633,8 @@ this mechanism.
</div> </div>
</div> </div>
<div id="outline-container-orgfc60987" class="outline-3"> <div id="outline-container-org6a3b2c0" class="outline-3">
<h3 id="orgfc60987"><span class="section-number-3">1.2</span> Access functions</h3> <h3 id="org6a3b2c0"><span class="section-number-3">1.2</span> Access functions</h3>
<div class="outline-text-3" id="text-1-2"> <div class="outline-text-3" id="text-1-2">
<p> <p>
Access functions return <code>QMCKL_SUCCESS</code> when the data has been Access functions return <code>QMCKL_SUCCESS</code> when the data has been
@ -646,12 +646,12 @@ contains the requested data. Otherwise, this variable is untouched.
</p> </p>
</div> </div>
<div id="outline-container-org90574f3" class="outline-4"> <div id="outline-container-orgd60bc61" class="outline-4">
<h4 id="org90574f3"><span class="section-number-4">1.2.1</span> Number of electrons</h4> <h4 id="orgd60bc61"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
</div> </div>
<div id="outline-container-org6c829f5" class="outline-4"> <div id="outline-container-orgc5ae1ba" class="outline-4">
<h4 id="org6c829f5"><span class="section-number-4">1.2.2</span> Number of walkers</h4> <h4 id="orgc5ae1ba"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
<div class="outline-text-4" id="text-1-2-2"> <div class="outline-text-4" id="text-1-2-2">
<p> <p>
A walker is a set of electron coordinates that are arguments of A walker is a set of electron coordinates that are arguments of
@ -660,12 +660,12 @@ the wave function. <code>walk_num</code> is the number of walkers.
</div> </div>
</div> </div>
<div id="outline-container-org718d862" class="outline-4"> <div id="outline-container-org1af29d9" class="outline-4">
<h4 id="org718d862"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4> <h4 id="org1af29d9"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
</div> </div>
<div id="outline-container-orgcd588fb" class="outline-4"> <div id="outline-container-org2b2aeec" class="outline-4">
<h4 id="orgcd588fb"><span class="section-number-4">1.2.4</span> Electron coordinates</h4> <h4 id="org2b2aeec"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
<div class="outline-text-4" id="text-1-2-4"> <div class="outline-text-4" id="text-1-2-4">
<p> <p>
Returns the current electron coordinates. The pointer is assumed Returns the current electron coordinates. The pointer is assumed
@ -709,8 +709,8 @@ The order of the indices is:
</div> </div>
<div id="outline-container-orgbf72bae" class="outline-3"> <div id="outline-container-orgd52ab9f" class="outline-3">
<h3 id="orgbf72bae"><span class="section-number-3">1.3</span> Initialization functions</h3> <h3 id="orgd52ab9f"><span class="section-number-3">1.3</span> Initialization functions</h3>
<div class="outline-text-3" id="text-1-3"> <div class="outline-text-3" id="text-1-3">
<p> <p>
To set the data relative to the electrons in the context, the To set the data relative to the electrons in the context, the
@ -797,8 +797,8 @@ in the context.
</div> </div>
</div> </div>
<div id="outline-container-org1bafc10" class="outline-3"> <div id="outline-container-orga80cf0b" class="outline-3">
<h3 id="org1bafc10"><span class="section-number-3">1.4</span> Test</h3> <h3 id="orga80cf0b"><span class="section-number-3">1.4</span> Test</h3>
<div class="outline-text-3" id="text-1-4"> <div class="outline-text-3" id="text-1-4">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/ <pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
@ -904,8 +904,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
</div> </div>
</div> </div>
<div id="outline-container-org846ddd5" class="outline-2"> <div id="outline-container-org39444ac" class="outline-2">
<h2 id="org846ddd5"><span class="section-number-2">2</span> Computation</h2> <h2 id="org39444ac"><span class="section-number-2">2</span> Computation</h2>
<div class="outline-text-2" id="text-2"> <div class="outline-text-2" id="text-2">
<p> <p>
The computed data is stored in the context so that it can be reused The computed data is stored in the context so that it can be reused
@ -918,12 +918,12 @@ current date is stored.
</p> </p>
</div> </div>
<div id="outline-container-org9462f3c" class="outline-3"> <div id="outline-container-org65b5e74" class="outline-3">
<h3 id="org9462f3c"><span class="section-number-3">2.1</span> Electron-electron distances</h3> <h3 id="org65b5e74"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
<div class="outline-text-3" id="text-2-1"> <div class="outline-text-3" id="text-2-1">
</div> </div>
<div id="outline-container-org4e79112" class="outline-4"> <div id="outline-container-org504b60c" class="outline-4">
<h4 id="org4e79112"><span class="section-number-4">2.1.1</span> Get</h4> <h4 id="org504b60c"><span class="section-number-4">2.1.1</span> Get</h4>
<div class="outline-text-4" id="text-2-1-1"> <div class="outline-text-4" id="text-2-1-1">
<div class="org-src-container"> <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>); <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>);
@ -932,10 +932,10 @@ current date is stored.
</div> </div>
</div> </div>
<div id="outline-container-orgb0cdfae" class="outline-4"> <div id="outline-container-orgef0741d" class="outline-4">
<h4 id="orgb0cdfae"><span class="section-number-4">2.1.2</span> Compute</h4> <h4 id="orgef0741d"><span class="section-number-4">2.1.2</span> Compute</h4>
<div class="outline-text-4" id="text-2-1-2"> <div class="outline-text-4" id="text-2-1-2">
<table id="orgadb1d43" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides"> <table id="orgc638130" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup> <colgroup>
@ -1031,8 +1031,8 @@ current date is stored.
</div> </div>
</div> </div>
<div id="outline-container-orga63e976" class="outline-4"> <div id="outline-container-org39badaf" class="outline-4">
<h4 id="orga63e976"><span class="section-number-4">2.1.3</span> Test</h4> <h4 id="org39badaf"><span class="section-number-4">2.1.3</span> Test</h4>
<div class="outline-text-4" id="text-2-1-3"> <div class="outline-text-4" id="text-2-1-3">
<div class="org-src-container"> <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>)); <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>));
@ -1066,8 +1066,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
</div> </div>
</div> </div>
<div id="outline-container-org3305204" class="outline-3"> <div id="outline-container-org969d57f" class="outline-3">
<h3 id="org3305204"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3> <h3 id="org969d57f"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
<div class="outline-text-3" id="text-2-2"> <div class="outline-text-3" id="text-2-2">
<p> <p>
<code>ee_distance_rescaled</code> stores the matrix of the rescaled distances between all <code>ee_distance_rescaled</code> stores the matrix of the rescaled distances between all
@ -1085,8 +1085,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
</p> </p>
</div> </div>
<div id="outline-container-orgdc96662" class="outline-4"> <div id="outline-container-org56bf153" class="outline-4">
<h4 id="orgdc96662"><span class="section-number-4">2.2.1</span> Get</h4> <h4 id="org56bf153"><span class="section-number-4">2.2.1</span> Get</h4>
<div class="outline-text-4" id="text-2-2-1"> <div class="outline-text-4" id="text-2-2-1">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance_rescaled</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance_rescaled</span>); <pre 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>);
@ -1095,10 +1095,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
</div> </div>
</div> </div>
<div id="outline-container-org4db1a3d" class="outline-4"> <div id="outline-container-org59773ed" class="outline-4">
<h4 id="org4db1a3d"><span class="section-number-4">2.2.2</span> Compute</h4> <h4 id="org59773ed"><span class="section-number-4">2.2.2</span> Compute</h4>
<div class="outline-text-4" id="text-2-2-2"> <div class="outline-text-4" id="text-2-2-2">
<table id="org705e6f4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides"> <table id="org3d52766" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup> <colgroup>
@ -1203,8 +1203,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
</div> </div>
</div> </div>
<div id="outline-container-orgcdca935" class="outline-4"> <div id="outline-container-org17ceb7b" class="outline-4">
<h4 id="orgcdca935"><span class="section-number-4">2.2.3</span> Test</h4> <h4 id="org17ceb7b"><span class="section-number-4">2.2.3</span> Test</h4>
<div class="outline-text-4" id="text-2-2-3"> <div class="outline-text-4" id="text-2-2-3">
<div class="org-src-container"> <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>)); <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>));
@ -1238,8 +1238,8 @@ rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance_rescaled);
</div> </div>
</div> </div>
<div id="outline-container-orgf0d014f" class="outline-3"> <div id="outline-container-org3849144" class="outline-3">
<h3 id="orgf0d014f"><span class="section-number-3">2.3</span> Electron-electron rescaled distance gradients and laplacian with respect to electron coords</h3> <h3 id="org3849144"><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"> <div class="outline-text-3" id="text-2-3">
<p> <p>
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\) The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
@ -1251,8 +1251,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
</p> </p>
</div> </div>
<div id="outline-container-org428a185" class="outline-4"> <div id="outline-container-org18126db" class="outline-4">
<h4 id="org428a185"><span class="section-number-4">2.3.1</span> Get</h4> <h4 id="org18126db"><span class="section-number-4">2.3.1</span> Get</h4>
<div class="outline-text-4" id="text-2-3-1"> <div class="outline-text-4" id="text-2-3-1">
<div class="org-src-container"> <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>); <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>);
@ -1261,10 +1261,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
</div> </div>
</div> </div>
<div id="outline-container-org1779275" class="outline-4"> <div id="outline-container-org558ddaf" class="outline-4">
<h4 id="org1779275"><span class="section-number-4">2.3.2</span> Compute</h4> <h4 id="org558ddaf"><span class="section-number-4">2.3.2</span> Compute</h4>
<div class="outline-text-4" id="text-2-3-2"> <div class="outline-text-4" id="text-2-3-2">
<table id="orgcb9d792" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides"> <table id="org4c3acfc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup> <colgroup>
@ -1369,8 +1369,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
</div> </div>
</div> </div>
<div id="outline-container-orga3ca49f" class="outline-4"> <div id="outline-container-orge782cc0" class="outline-4">
<h4 id="orga3ca49f"><span class="section-number-4">2.3.3</span> Test</h4> <h4 id="orge782cc0"><span class="section-number-4">2.3.3</span> Test</h4>
<div class="outline-text-4" id="text-2-3-3"> <div class="outline-text-4" id="text-2-3-3">
<div class="org-src-container"> <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>)); <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>));
@ -1405,12 +1405,12 @@ rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescal
</div> </div>
</div> </div>
<div id="outline-container-orgcd84dcb" class="outline-3"> <div id="outline-container-org1a2bffe" class="outline-3">
<h3 id="orgcd84dcb"><span class="section-number-3">2.4</span> Electron-nucleus distances</h3> <h3 id="org1a2bffe"><span class="section-number-3">2.4</span> Electron-nucleus distances</h3>
<div class="outline-text-3" id="text-2-4"> <div class="outline-text-3" id="text-2-4">
</div> </div>
<div id="outline-container-org12fe1dd" class="outline-4"> <div id="outline-container-orgdbe3b84" class="outline-4">
<h4 id="org12fe1dd"><span class="section-number-4">2.4.1</span> Get</h4> <h4 id="orgdbe3b84"><span class="section-number-4">2.4.1</span> Get</h4>
<div class="outline-text-4" id="text-2-4-1"> <div class="outline-text-4" id="text-2-4-1">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>); <pre 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>);
@ -1419,10 +1419,10 @@ rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescal
</div> </div>
</div> </div>
<div id="outline-container-org3f5cde5" class="outline-4"> <div id="outline-container-org069110a" class="outline-4">
<h4 id="org3f5cde5"><span class="section-number-4">2.4.2</span> Compute</h4> <h4 id="org069110a"><span class="section-number-4">2.4.2</span> Compute</h4>
<div class="outline-text-4" id="text-2-4-2"> <div class="outline-text-4" id="text-2-4-2">
<table id="org00ab22a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides"> <table id="org92c3766" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup> <colgroup>
@ -1539,8 +1539,8 @@ rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescal
</div> </div>
</div> </div>
<div id="outline-container-orgdbbfb60" class="outline-4"> <div id="outline-container-org79b8c4a" class="outline-4">
<h4 id="orgdbbfb60"><span class="section-number-4">2.4.3</span> Test</h4> <h4 id="org79b8c4a"><span class="section-number-4">2.4.3</span> Test</h4>
<div class="outline-text-4" id="text-2-4-3"> <div class="outline-text-4" id="text-2-4-3">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c"> <pre class="src src-c">
@ -1588,8 +1588,8 @@ rc = qmckl_get_electron_en_distance(context, &amp;(en_distance[0][0][0]));
</div> </div>
</div> </div>
<div id="outline-container-org2604979" class="outline-3"> <div id="outline-container-orgdf0aec3" class="outline-3">
<h3 id="org2604979"><span class="section-number-3">2.5</span> Electron-nucleus rescaled distances</h3> <h3 id="orgdf0aec3"><span class="section-number-3">2.5</span> Electron-nucleus rescaled distances</h3>
<div class="outline-text-3" id="text-2-5"> <div class="outline-text-3" id="text-2-5">
<p> <p>
<code>en_distance_rescaled</code> stores the matrix of the rescaled distances between <code>en_distance_rescaled</code> stores the matrix of the rescaled distances between
@ -1607,8 +1607,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
</p> </p>
</div> </div>
<div id="outline-container-org25747f1" class="outline-4"> <div id="outline-container-org8c526b4" class="outline-4">
<h4 id="org25747f1"><span class="section-number-4">2.5.1</span> Get</h4> <h4 id="org8c526b4"><span class="section-number-4">2.5.1</span> Get</h4>
<div class="outline-text-4" id="text-2-5-1"> <div class="outline-text-4" id="text-2-5-1">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance_rescaled</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance_rescaled</span>); <pre 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>);
@ -1617,10 +1617,10 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
</div> </div>
</div> </div>
<div id="outline-container-orge7da389" class="outline-4"> <div id="outline-container-org030faa0" class="outline-4">
<h4 id="orge7da389"><span class="section-number-4">2.5.2</span> Compute</h4> <h4 id="org030faa0"><span class="section-number-4">2.5.2</span> Compute</h4>
<div class="outline-text-4" id="text-2-5-2"> <div class="outline-text-4" id="text-2-5-2">
<table id="orgeb2fefa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides"> <table id="orgbbcb6a3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup> <colgroup>
@ -1752,8 +1752,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
</div> </div>
</div> </div>
<div id="outline-container-org7cd92df" class="outline-4"> <div id="outline-container-org71bd4ef" class="outline-4">
<h4 id="org7cd92df"><span class="section-number-4">2.5.3</span> Test</h4> <h4 id="org71bd4ef"><span class="section-number-4">2.5.3</span> Test</h4>
<div class="outline-text-4" id="text-2-5-3"> <div class="outline-text-4" id="text-2-5-3">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c"> <pre class="src src-c">
@ -1801,8 +1801,8 @@ rc = qmckl_get_electron_en_distance_rescaled(context, &amp;(en_distance_rescaled
</div> </div>
</div> </div>
<div id="outline-container-org18e3578" class="outline-3"> <div id="outline-container-org77d098a" class="outline-3">
<h3 id="org18e3578"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</h3> <h3 id="org77d098a"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</h3>
<div class="outline-text-3" id="text-2-6"> <div class="outline-text-3" id="text-2-6">
<p> <p>
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\) The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
@ -1814,8 +1814,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
</p> </p>
</div> </div>
<div id="outline-container-org76a298e" class="outline-4"> <div id="outline-container-org7005774" class="outline-4">
<h4 id="org76a298e"><span class="section-number-4">2.6.1</span> Get</h4> <h4 id="org7005774"><span class="section-number-4">2.6.1</span> Get</h4>
<div class="outline-text-4" id="text-2-6-1"> <div class="outline-text-4" id="text-2-6-1">
<div class="org-src-container"> <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>); <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>);
@ -1824,10 +1824,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
</div> </div>
</div> </div>
<div id="outline-container-orga9100a9" class="outline-4"> <div id="outline-container-org3372fed" class="outline-4">
<h4 id="orga9100a9"><span class="section-number-4">2.6.2</span> Compute</h4> <h4 id="org3372fed"><span class="section-number-4">2.6.2</span> Compute</h4>
<div class="outline-text-4" id="text-2-6-2"> <div class="outline-text-4" id="text-2-6-2">
<table id="org43af685" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides"> <table id="org63ad8df" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup> <colgroup>
@ -1960,8 +1960,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
</div> </div>
</div> </div>
<div id="outline-container-org4f4ac44" class="outline-4"> <div id="outline-container-orgd73996d" class="outline-4">
<h4 id="org4f4ac44"><span class="section-number-4">2.6.3</span> Test</h4> <h4 id="orgd73996d"><span class="section-number-4">2.6.3</span> Test</h4>
<div class="outline-text-4" id="text-2-6-3"> <div class="outline-text-4" id="text-2-6-3">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c"> <pre class="src src-c">
@ -2016,7 +2016,7 @@ rc = qmckl_get_electron_en_distance_rescaled_deriv_e(context, &amp;(en_distance_
</div> </div>
<div id="postamble" class="status"> <div id="postamble" class="status">
<p class="author">Author: TREX CoE</p> <p class="author">Author: TREX CoE</p>
<p class="date">Created: 2021-10-14 Thu 19:59</p> <p class="date">Created: 2021-10-17 Sun 15:59</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p> <p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div> </div>
</body> </body>

34
qmckl_error.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en"> <html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head> <head>
<!-- 2021-10-14 Thu 19:58 --> <!-- 2021-10-17 Sun 15:59 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" /> <meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" /> <meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Error handling</title> <title>Error handling</title>
@ -311,17 +311,17 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2> <h2>Table of Contents</h2>
<div id="text-table-of-contents"> <div id="text-table-of-contents">
<ul> <ul>
<li><a href="#orgf02b4e6">1. Decoding errors</a></li> <li><a href="#org5db80ab">1. Decoding errors</a></li>
<li><a href="#orge320419">2. Data structure in context</a></li> <li><a href="#orgb501618">2. Data structure in context</a></li>
<li><a href="#org1e2a330">3. Updating errors in the context</a></li> <li><a href="#orge1ccbdf">3. Updating errors in the context</a></li>
<li><a href="#orgf259869">4. Get the error</a></li> <li><a href="#org248dc7d">4. Get the error</a></li>
<li><a href="#org6d2ab70">5. Failing</a></li> <li><a href="#orgd626b75">5. Failing</a></li>
</ul> </ul>
</div> </div>
</div> </div>
<div id="outline-container-orgf02b4e6" class="outline-2"> <div id="outline-container-org5db80ab" class="outline-2">
<h2 id="orgf02b4e6"><span class="section-number-2">1</span> Decoding errors</h2> <h2 id="org5db80ab"><span class="section-number-2">1</span> Decoding errors</h2>
<div class="outline-text-2" id="text-1"> <div class="outline-text-2" id="text-1">
<p> <p>
To decode the error messages, <code>qmckl_string_of_error</code> converts an 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> </div>
<div id="outline-container-orge320419" class="outline-2"> <div id="outline-container-orgb501618" class="outline-2">
<h2 id="orge320419"><span class="section-number-2">2</span> Data structure in context</h2> <h2 id="orgb501618"><span class="section-number-2">2</span> Data structure in context</h2>
<div class="outline-text-2" id="text-2"> <div class="outline-text-2" id="text-2">
<p> <p>
The strings are declared with a maximum fixed size to avoid The strings are declared with a maximum fixed size to avoid
@ -475,8 +475,8 @@ dynamic memory allocation.
</div> </div>
</div> </div>
<div id="outline-container-org1e2a330" class="outline-2"> <div id="outline-container-orge1ccbdf" class="outline-2">
<h2 id="org1e2a330"><span class="section-number-2">3</span> Updating errors in the context</h2> <h2 id="orge1ccbdf"><span class="section-number-2">3</span> Updating errors in the context</h2>
<div class="outline-text-2" id="text-3"> <div class="outline-text-2" id="text-3">
<p> <p>
The error is updated in the context using <code>qmckl_set_error</code>. 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> </div>
<div id="outline-container-orgf259869" class="outline-2"> <div id="outline-container-org248dc7d" class="outline-2">
<h2 id="orgf259869"><span class="section-number-2">4</span> Get the error</h2> <h2 id="org248dc7d"><span class="section-number-2">4</span> Get the error</h2>
<div class="outline-text-2" id="text-4"> <div class="outline-text-2" id="text-4">
<p> <p>
Upon error, the error type and message can be obtained from the 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> </div>
<div id="outline-container-org6d2ab70" class="outline-2"> <div id="outline-container-orgd626b75" class="outline-2">
<h2 id="org6d2ab70"><span class="section-number-2">5</span> Failing</h2> <h2 id="orgd626b75"><span class="section-number-2">5</span> Failing</h2>
<div class="outline-text-2" id="text-5"> <div class="outline-text-2" id="text-5">
<p> <p>
To make a function fail, the <code>qmckl_failwith</code> function should be 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>
<div id="postamble" class="status"> <div id="postamble" class="status">
<p class="author">Author: TREX CoE</p> <p class="author">Author: TREX CoE</p>
<p class="date">Created: 2021-10-14 Thu 19:58</p> <p class="date">Created: 2021-10-17 Sun 15:59</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p> <p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div> </div>
</body> </body>

372
qmckl_jastrow.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en"> <html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head> <head>
<!-- 2021-10-14 Thu 19:59 --> <!-- 2021-10-17 Sun 16:00 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" /> <meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" /> <meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Jastrow Factor</title> <title>Jastrow Factor</title>
@ -333,100 +333,100 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2> <h2>Table of Contents</h2>
<div id="text-table-of-contents"> <div id="text-table-of-contents">
<ul> <ul>
<li><a href="#org4dfa9d0">1. Context</a> <li><a href="#org424b1f7">1. Context</a>
<ul> <ul>
<li><a href="#orga6fe62a">1.1. Data structure</a></li> <li><a href="#org35bc32f">1.1. Data structure</a></li>
<li><a href="#org2ce7e8e">1.2. Access functions</a></li> <li><a href="#org2574705">1.2. Access functions</a></li>
<li><a href="#orgb8eabe5">1.3. Initialization functions</a></li> <li><a href="#org5adcfe6">1.3. Initialization functions</a></li>
<li><a href="#org51996e8">1.4. Test</a></li> <li><a href="#orgf871610">1.4. Test</a></li>
</ul> </ul>
</li> </li>
<li><a href="#org84bc3db">2. Computation</a> <li><a href="#org3b28c81">2. Computation</a>
<ul> <ul>
<li><a href="#org9ccf51b">2.1. Asymptotic component for \(f_{ee}\)</a> <li><a href="#org75ec56a">2.1. Asymptotic component for \(f_{ee}\)</a>
<ul> <ul>
<li><a href="#org0b9d7a4">2.1.1. Get</a></li> <li><a href="#org301cf5d">2.1.1. Get</a></li>
<li><a href="#org525606f">2.1.2. Compute</a></li> <li><a href="#orga258cfe">2.1.2. Compute</a></li>
<li><a href="#org5850285">2.1.3. Test</a></li> <li><a href="#org98d529a">2.1.3. Test</a></li>
</ul> </ul>
</li> </li>
<li><a href="#orgb88e5af">2.2. Electron-electron component \(f_{ee}\)</a> <li><a href="#org7551f49">2.2. Electron-electron component \(f_{ee}\)</a>
<ul> <ul>
<li><a href="#org3b0d638">2.2.1. Get</a></li> <li><a href="#org230964c">2.2.1. Get</a></li>
<li><a href="#org97ffac6">2.2.2. Compute</a></li> <li><a href="#org09cb391">2.2.2. Compute</a></li>
<li><a href="#org2b7c4ba">2.2.3. Test</a></li> <li><a href="#orge49a1ca">2.2.3. Test</a></li>
</ul> </ul>
</li> </li>
<li><a href="#org0077f86">2.3. Electron-electron component derivative \(f'_{ee}\)</a> <li><a href="#orgba4690d">2.3. Electron-electron component derivative \(f'_{ee}\)</a>
<ul> <ul>
<li><a href="#org2bea959">2.3.1. Get</a></li> <li><a href="#org5c2f0a4">2.3.1. Get</a></li>
<li><a href="#org2235507">2.3.2. Compute</a></li> <li><a href="#orgc8fa848">2.3.2. Compute</a></li>
<li><a href="#org59e25ee">2.3.3. Test</a></li> <li><a href="#org21381f0">2.3.3. Test</a></li>
</ul> </ul>
</li> </li>
<li><a href="#org4c99320">2.4. Electron-nucleus component \(f_{en}\)</a> <li><a href="#org8124696">2.4. Electron-nucleus component \(f_{en}\)</a>
<ul> <ul>
<li><a href="#org0226a74">2.4.1. Get</a></li> <li><a href="#orgd3f3751">2.4.1. Get</a></li>
<li><a href="#org877af5f">2.4.2. Compute</a></li> <li><a href="#orgdb8651d">2.4.2. Compute</a></li>
<li><a href="#org704a2a3">2.4.3. Test</a></li> <li><a href="#org5dee32a">2.4.3. Test</a></li>
</ul> </ul>
</li> </li>
<li><a href="#org948b718">2.5. Electron-nucleus component derivative \(f'_{en}\)</a> <li><a href="#org4c74796">2.5. Electron-nucleus component derivative \(f'_{en}\)</a>
<ul> <ul>
<li><a href="#orgdb92adb">2.5.1. Get</a></li> <li><a href="#org7348cf1">2.5.1. Get</a></li>
<li><a href="#orge8ce66b">2.5.2. Compute</a></li> <li><a href="#org98d84e6">2.5.2. Compute</a></li>
<li><a href="#orga2226e6">2.5.3. Test</a></li> <li><a href="#orgf2edb58">2.5.3. Test</a></li>
</ul> </ul>
</li> </li>
<li><a href="#org47fa2f7">2.6. Electron-electron rescaled distances for each order</a> <li><a href="#org3a1f6b9">2.6. Electron-electron rescaled distances for each order</a>
<ul> <ul>
<li><a href="#org41639ec">2.6.1. Get</a></li> <li><a href="#org66e637f">2.6.1. Get</a></li>
<li><a href="#orgf296a0e">2.6.2. Compute</a></li> <li><a href="#orge062ad6">2.6.2. Compute</a></li>
<li><a href="#org6bc9cb0">2.6.3. Test</a></li> <li><a href="#org74ab6db">2.6.3. Test</a></li>
</ul> </ul>
</li> </li>
<li><a href="#org0b8aac8">2.7. Electron-electron rescaled distances for each order and derivatives</a> <li><a href="#orgc2d7379">2.7. Electron-electron rescaled distances for each order and derivatives</a>
<ul> <ul>
<li><a href="#org585c968">2.7.1. Get</a></li> <li><a href="#orge0994b7">2.7.1. Get</a></li>
<li><a href="#org8c445c7">2.7.2. Compute</a></li> <li><a href="#org6b26fc7">2.7.2. Compute</a></li>
<li><a href="#org8d5e577">2.7.3. Test</a></li> <li><a href="#org8fe81fd">2.7.3. Test</a></li>
</ul> </ul>
</li> </li>
<li><a href="#orge13df1b">2.8. Electron-nucleus rescaled distances for each order</a> <li><a href="#orgd880552">2.8. Electron-nucleus rescaled distances for each order</a>
<ul> <ul>
<li><a href="#orgb98147c">2.8.1. Get</a></li> <li><a href="#org39e3d4b">2.8.1. Get</a></li>
<li><a href="#orgfc1e507">2.8.2. Compute</a></li> <li><a href="#orge56b3e7">2.8.2. Compute</a></li>
<li><a href="#orgf774a8a">2.8.3. Test</a></li> <li><a href="#orge8caaa8">2.8.3. Test</a></li>
</ul> </ul>
</li> </li>
<li><a href="#org4917ac6">2.9. Electron-nucleus rescaled distances for each order and derivatives</a> <li><a href="#org3ef9d4c">2.9. Electron-nucleus rescaled distances for each order and derivatives</a>
<ul> <ul>
<li><a href="#orgd074d5a">2.9.1. Get</a></li> <li><a href="#org5cf4c41">2.9.1. Get</a></li>
<li><a href="#orgb903f1d">2.9.2. Compute</a></li> <li><a href="#org9119383">2.9.2. Compute</a></li>
<li><a href="#org54845ef">2.9.3. Test</a></li> <li><a href="#org61e6c4d">2.9.3. Test</a></li>
</ul> </ul>
</li> </li>
<li><a href="#orgdcfb6a5">2.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a> <li><a href="#orgd311614">2.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
<ul> <ul>
<li><a href="#orgede85d3">2.10.1. Get</a></li> <li><a href="#orgc38450c">2.10.1. Get</a></li>
<li><a href="#org2bac7ae">2.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li> <li><a href="#orgab8f8bb">2.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
<li><a href="#org253ce63">2.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li> <li><a href="#org26f6847">2.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
<li><a href="#org16a50c5">2.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li> <li><a href="#org0c5c9eb">2.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
<li><a href="#org923719e">2.10.5. Test</a></li> <li><a href="#orgc3a3eb1">2.10.5. Test</a></li>
</ul> </ul>
</li> </li>
<li><a href="#orgc4eed98">2.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a> <li><a href="#org96c9278">2.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
<ul> <ul>
<li><a href="#org206301a">2.11.1. Get</a></li> <li><a href="#orge127056">2.11.1. Get</a></li>
<li><a href="#org46c2c1f">2.11.2. Compute</a></li> <li><a href="#orga292e91">2.11.2. Compute</a></li>
<li><a href="#org710cb86">2.11.3. Test</a></li> <li><a href="#orgb7e4c6f">2.11.3. Test</a></li>
</ul> </ul>
</li> </li>
<li><a href="#org8363917">2.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a> <li><a href="#org1a2e612">2.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
<ul> <ul>
<li><a href="#org7694255">2.12.1. Get</a></li> <li><a href="#org706dcf7">2.12.1. Get</a></li>
<li><a href="#org2682047">2.12.2. Compute</a></li> <li><a href="#orgcbf6f9f">2.12.2. Compute</a></li>
<li><a href="#org85cb912">2.12.3. Test</a></li> <li><a href="#org7affbf7">2.12.3. Test</a></li>
</ul> </ul>
</li> </li>
</ul> </ul>
@ -435,14 +435,14 @@ for the JavaScript code in this tag.
</div> </div>
</div> </div>
<div id="outline-container-org4dfa9d0" class="outline-2"> <div id="outline-container-org424b1f7" class="outline-2">
<h2 id="org4dfa9d0"><span class="section-number-2">1</span> Context</h2> <h2 id="org424b1f7"><span class="section-number-2">1</span> Context</h2>
<div class="outline-text-2" id="text-1"> <div class="outline-text-2" id="text-1">
<p> <p>
The following data stored in the context: The following data stored in the context:
</p> </p>
<table id="orgc61a901" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides"> <table id="org9030779" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup> <colgroup>
@ -734,7 +734,7 @@ For H2O we have the following data:
</p> </p>
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-python" id="orgd7470f1"><span style="color: #a020f0;">import</span> numpy <span style="color: #a020f0;">as</span> np <pre class="src src-python" id="orgcb5a7d3"><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;">elec_num</span> = 10
<span style="color: #a0522d;">nucl_num</span> = 2 <span style="color: #a0522d;">nucl_num</span> = 2
@ -884,8 +884,8 @@ For H2O we have the following data:
</div> </div>
</div> </div>
<div id="outline-container-orga6fe62a" class="outline-3"> <div id="outline-container-org35bc32f" class="outline-3">
<h3 id="orga6fe62a"><span class="section-number-3">1.1</span> Data structure</h3> <h3 id="org35bc32f"><span class="section-number-3">1.1</span> Data structure</h3>
<div class="outline-text-3" id="text-1-1"> <div class="outline-text-3" id="text-1-1">
<div class="org-src-container"> <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>{ <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>{
@ -972,8 +972,8 @@ this mechanism.
</div> </div>
</div> </div>
<div id="outline-container-org2ce7e8e" class="outline-3"> <div id="outline-container-org2574705" class="outline-3">
<h3 id="org2ce7e8e"><span class="section-number-3">1.2</span> Access functions</h3> <h3 id="org2574705"><span class="section-number-3">1.2</span> Access functions</h3>
<div class="outline-text-3" id="text-1-2"> <div class="outline-text-3" id="text-1-2">
<p> <p>
Along with these core functions, calculation of the jastrow factor Along with these core functions, calculation of the jastrow factor
@ -993,8 +993,8 @@ function returns <code>true</code>.
</div> </div>
</div> </div>
<div id="outline-container-orgb8eabe5" class="outline-3"> <div id="outline-container-org5adcfe6" class="outline-3">
<h3 id="orgb8eabe5"><span class="section-number-3">1.3</span> Initialization functions</h3> <h3 id="org5adcfe6"><span class="section-number-3">1.3</span> Initialization functions</h3>
<div class="outline-text-3" id="text-1-3"> <div class="outline-text-3" id="text-1-3">
<p> <p>
To prepare for the Jastrow and its derivative, all the following functions need to be To prepare for the Jastrow and its derivative, all the following functions need to be
@ -1020,8 +1020,8 @@ are precontracted using BLAS LEVEL 3 operations for an optimal FLOP count.
</div> </div>
</div> </div>
<div id="outline-container-org51996e8" class="outline-3"> <div id="outline-container-orgf871610" class="outline-3">
<h3 id="org51996e8"><span class="section-number-3">1.4</span> Test</h3> <h3 id="orgf871610"><span class="section-number-3">1.4</span> Test</h3>
<div class="outline-text-3" id="text-1-4"> <div class="outline-text-3" id="text-1-4">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/ <pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
@ -1196,8 +1196,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2);
</div> </div>
</div> </div>
<div id="outline-container-org84bc3db" class="outline-2"> <div id="outline-container-org3b28c81" class="outline-2">
<h2 id="org84bc3db"><span class="section-number-2">2</span> Computation</h2> <h2 id="org3b28c81"><span class="section-number-2">2</span> Computation</h2>
<div class="outline-text-2" id="text-2"> <div class="outline-text-2" id="text-2">
<p> <p>
The computed data is stored in the context so that it can be reused The computed data is stored in the context so that it can be reused
@ -1210,8 +1210,8 @@ current date is stored.
</p> </p>
</div> </div>
<div id="outline-container-org9ccf51b" class="outline-3"> <div id="outline-container-org75ec56a" class="outline-3">
<h3 id="org9ccf51b"><span class="section-number-3">2.1</span> Asymptotic component for \(f_{ee}\)</h3> <h3 id="org75ec56a"><span class="section-number-3">2.1</span> Asymptotic component for \(f_{ee}\)</h3>
<div class="outline-text-3" id="text-2-1"> <div class="outline-text-3" id="text-2-1">
<p> <p>
Calculate the asymptotic component <code>asymp_jasb</code> to be substracted from the final Calculate the asymptotic component <code>asymp_jasb</code> to be substracted from the final
@ -1226,8 +1226,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
</p> </p>
</div> </div>
<div id="outline-container-org0b9d7a4" class="outline-4"> <div id="outline-container-org301cf5d" class="outline-4">
<h4 id="org0b9d7a4"><span class="section-number-4">2.1.1</span> Get</h4> <h4 id="org301cf5d"><span class="section-number-4">2.1.1</span> Get</h4>
<div class="outline-text-4" id="text-2-1-1"> <div class="outline-text-4" id="text-2-1-1">
<div class="org-src-container"> <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>); <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>);
@ -1236,10 +1236,10 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
</div> </div>
</div> </div>
<div id="outline-container-org525606f" class="outline-4"> <div id="outline-container-orga258cfe" class="outline-4">
<h4 id="org525606f"><span class="section-number-4">2.1.2</span> Compute</h4> <h4 id="orga258cfe"><span class="section-number-4">2.1.2</span> Compute</h4>
<div class="outline-text-4" id="text-2-1-2"> <div class="outline-text-4" id="text-2-1-2">
<table id="org56cd239" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides"> <table id="org108f99c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup> <colgroup>
@ -1344,8 +1344,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
</div> </div>
<div id="outline-container-org5850285" class="outline-4"> <div id="outline-container-org98d529a" class="outline-4">
<h4 id="org5850285"><span class="section-number-4">2.1.3</span> Test</h4> <h4 id="org98d529a"><span class="section-number-4">2.1.3</span> Test</h4>
<div class="outline-text-4" id="text-2-1-3"> <div class="outline-text-4" id="text-2-1-3">
<div class="org-src-container"> <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>)); <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>));
@ -1397,8 +1397,8 @@ rc = qmckl_get_jastrow_asymp_jasb(context, asymp_jasb);
</div> </div>
</div> </div>
<div id="outline-container-orgb88e5af" class="outline-3"> <div id="outline-container-org7551f49" class="outline-3">
<h3 id="orgb88e5af"><span class="section-number-3">2.2</span> Electron-electron component \(f_{ee}\)</h3> <h3 id="org7551f49"><span class="section-number-3">2.2</span> Electron-electron component \(f_{ee}\)</h3>
<div class="outline-text-3" id="text-2-2"> <div class="outline-text-3" id="text-2-2">
<p> <p>
Calculate the electron-electron jastrow component <code>factor_ee</code> using the <code>asymp_jasb</code> Calculate the electron-electron jastrow component <code>factor_ee</code> using the <code>asymp_jasb</code>
@ -1413,8 +1413,8 @@ 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-org3b0d638" class="outline-4"> <div id="outline-container-org230964c" class="outline-4">
<h4 id="org3b0d638"><span class="section-number-4">2.2.1</span> Get</h4> <h4 id="org230964c"><span class="section-number-4">2.2.1</span> Get</h4>
<div class="outline-text-4" id="text-2-2-1"> <div class="outline-text-4" id="text-2-2-1">
<div class="org-src-container"> <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>); <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>);
@ -1423,10 +1423,10 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
</div> </div>
</div> </div>
<div id="outline-container-org97ffac6" class="outline-4"> <div id="outline-container-org09cb391" class="outline-4">
<h4 id="org97ffac6"><span class="section-number-4">2.2.2</span> Compute</h4> <h4 id="org09cb391"><span class="section-number-4">2.2.2</span> Compute</h4>
<div class="outline-text-4" id="text-2-2-2"> <div class="outline-text-4" id="text-2-2-2">
<table id="org578d975" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides"> <table id="org00aa65d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup> <colgroup>
@ -1593,8 +1593,8 @@ 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-org2b7c4ba" class="outline-4"> <div id="outline-container-orge49a1ca" class="outline-4">
<h4 id="org2b7c4ba"><span class="section-number-4">2.2.3</span> Test</h4> <h4 id="orge49a1ca"><span class="section-number-4">2.2.3</span> Test</h4>
<div class="outline-text-4" id="text-2-2-3"> <div class="outline-text-4" id="text-2-2-3">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/ <pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
@ -1612,8 +1612,8 @@ rc = qmckl_get_jastrow_factor_ee(context, factor_ee);
</div> </div>
</div> </div>
<div id="outline-container-org0077f86" class="outline-3"> <div id="outline-container-orgba4690d" class="outline-3">
<h3 id="org0077f86"><span class="section-number-3">2.3</span> Electron-electron component derivative \(f'_{ee}\)</h3> <h3 id="orgba4690d"><span class="section-number-3">2.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
<div class="outline-text-3" id="text-2-3"> <div class="outline-text-3" id="text-2-3">
<p> <p>
Calculate the derivative of the <code>factor_ee</code> using the <code>ee_distance_rescaled</code> and Calculate the derivative of the <code>factor_ee</code> using the <code>ee_distance_rescaled</code> and
@ -1628,8 +1628,8 @@ TODO: Add equation
</div> </div>
<div id="outline-container-org2bea959" class="outline-4"> <div id="outline-container-org5c2f0a4" class="outline-4">
<h4 id="org2bea959"><span class="section-number-4">2.3.1</span> Get</h4> <h4 id="org5c2f0a4"><span class="section-number-4">2.3.1</span> Get</h4>
<div class="outline-text-4" id="text-2-3-1"> <div class="outline-text-4" id="text-2-3-1">
<div class="org-src-container"> <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>); <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>);
@ -1638,10 +1638,10 @@ TODO: Add equation
</div> </div>
</div> </div>
<div id="outline-container-org2235507" class="outline-4"> <div id="outline-container-orgc8fa848" class="outline-4">
<h4 id="org2235507"><span class="section-number-4">2.3.2</span> Compute</h4> <h4 id="orgc8fa848"><span class="section-number-4">2.3.2</span> Compute</h4>
<div class="outline-text-4" id="text-2-3-2"> <div class="outline-text-4" id="text-2-3-2">
<table id="org9b6e55c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides"> <table id="orgb767d2e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup> <colgroup>
@ -1848,8 +1848,8 @@ TODO: Add equation
</div> </div>
<div id="outline-container-org59e25ee" class="outline-4"> <div id="outline-container-org21381f0" class="outline-4">
<h4 id="org59e25ee"><span class="section-number-4">2.3.3</span> Test</h4> <h4 id="org21381f0"><span class="section-number-4">2.3.3</span> Test</h4>
<div class="outline-text-4" id="text-2-3-3"> <div class="outline-text-4" id="text-2-3-3">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/ <pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
@ -1871,8 +1871,8 @@ rc = qmckl_get_jastrow_factor_ee_deriv_e(context, &amp;(factor_ee_deriv_e[0][0][
</div> </div>
</div> </div>
<div id="outline-container-org4c99320" class="outline-3"> <div id="outline-container-org8124696" class="outline-3">
<h3 id="org4c99320"><span class="section-number-3">2.4</span> Electron-nucleus component \(f_{en}\)</h3> <h3 id="org8124696"><span class="section-number-3">2.4</span> Electron-nucleus component \(f_{en}\)</h3>
<div class="outline-text-3" id="text-2-4"> <div class="outline-text-3" id="text-2-4">
<p> <p>
Calculate the electron-electron jastrow component <code>factor_en</code> using the <code>aord_vector</code> Calculate the electron-electron jastrow component <code>factor_en</code> using the <code>aord_vector</code>
@ -1887,8 +1887,8 @@ 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-org0226a74" class="outline-4"> <div id="outline-container-orgd3f3751" class="outline-4">
<h4 id="org0226a74"><span class="section-number-4">2.4.1</span> Get</h4> <h4 id="orgd3f3751"><span class="section-number-4">2.4.1</span> Get</h4>
<div class="outline-text-4" id="text-2-4-1"> <div class="outline-text-4" id="text-2-4-1">
<div class="org-src-container"> <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>); <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>);
@ -1897,10 +1897,10 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
</div> </div>
</div> </div>
<div id="outline-container-org877af5f" class="outline-4"> <div id="outline-container-orgdb8651d" class="outline-4">
<h4 id="org877af5f"><span class="section-number-4">2.4.2</span> Compute</h4> <h4 id="orgdb8651d"><span class="section-number-4">2.4.2</span> Compute</h4>
<div class="outline-text-4" id="text-2-4-2"> <div class="outline-text-4" id="text-2-4-2">
<table id="org1150a38" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides"> <table id="org8ec4cc4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup> <colgroup>
@ -2074,8 +2074,8 @@ 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-org704a2a3" class="outline-4"> <div id="outline-container-org5dee32a" class="outline-4">
<h4 id="org704a2a3"><span class="section-number-4">2.4.3</span> Test</h4> <h4 id="org5dee32a"><span class="section-number-4">2.4.3</span> Test</h4>
<div class="outline-text-4" id="text-2-4-3"> <div class="outline-text-4" id="text-2-4-3">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/ <pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
@ -2093,8 +2093,8 @@ rc = qmckl_get_jastrow_factor_en(context, factor_en);
</div> </div>
</div> </div>
<div id="outline-container-org948b718" class="outline-3"> <div id="outline-container-org4c74796" class="outline-3">
<h3 id="org948b718"><span class="section-number-3">2.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3> <h3 id="org4c74796"><span class="section-number-3">2.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
<div class="outline-text-3" id="text-2-5"> <div class="outline-text-3" id="text-2-5">
<p> <p>
Calculate the electron-electron jastrow component <code>factor_en_deriv_e</code> derivative Calculate the electron-electron jastrow component <code>factor_en_deriv_e</code> derivative
@ -2107,8 +2107,8 @@ TODO: write equations.
</p> </p>
</div> </div>
<div id="outline-container-orgdb92adb" class="outline-4"> <div id="outline-container-org7348cf1" class="outline-4">
<h4 id="orgdb92adb"><span class="section-number-4">2.5.1</span> Get</h4> <h4 id="org7348cf1"><span class="section-number-4">2.5.1</span> Get</h4>
<div class="outline-text-4" id="text-2-5-1"> <div class="outline-text-4" id="text-2-5-1">
<div class="org-src-container"> <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>); <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>);
@ -2117,10 +2117,10 @@ TODO: write equations.
</div> </div>
</div> </div>
<div id="outline-container-orge8ce66b" class="outline-4"> <div id="outline-container-org98d84e6" class="outline-4">
<h4 id="orge8ce66b"><span class="section-number-4">2.5.2</span> Compute</h4> <h4 id="org98d84e6"><span class="section-number-4">2.5.2</span> Compute</h4>
<div class="outline-text-4" id="text-2-5-2"> <div class="outline-text-4" id="text-2-5-2">
<table id="org2c24df4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides"> <table id="orgd77189b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup> <colgroup>
@ -2333,8 +2333,8 @@ TODO: write equations.
</div> </div>
<div id="outline-container-orga2226e6" class="outline-4"> <div id="outline-container-orgf2edb58" class="outline-4">
<h4 id="orga2226e6"><span class="section-number-4">2.5.3</span> Test</h4> <h4 id="orgf2edb58"><span class="section-number-4">2.5.3</span> Test</h4>
<div class="outline-text-4" id="text-2-5-3"> <div class="outline-text-4" id="text-2-5-3">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/ <pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
@ -2356,8 +2356,8 @@ rc = qmckl_get_jastrow_factor_en_deriv_e(context, &amp;(factor_en_deriv_e[0][0][
</div> </div>
</div> </div>
<div id="outline-container-org47fa2f7" class="outline-3"> <div id="outline-container-org3a1f6b9" class="outline-3">
<h3 id="org47fa2f7"><span class="section-number-3">2.6</span> Electron-electron rescaled distances for each order</h3> <h3 id="org3a1f6b9"><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"> <div class="outline-text-3" id="text-2-6">
<p> <p>
<code>een_rescaled_e</code> stores the table of the rescaled distances between all <code>een_rescaled_e</code> stores the table of the rescaled distances between all
@ -2375,8 +2375,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
</p> </p>
</div> </div>
<div id="outline-container-org41639ec" class="outline-4"> <div id="outline-container-org66e637f" class="outline-4">
<h4 id="org41639ec"><span class="section-number-4">2.6.1</span> Get</h4> <h4 id="org66e637f"><span class="section-number-4">2.6.1</span> Get</h4>
<div class="outline-text-4" id="text-2-6-1"> <div class="outline-text-4" id="text-2-6-1">
<div class="org-src-container"> <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>); <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>);
@ -2385,10 +2385,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
</div> </div>
</div> </div>
<div id="outline-container-orgf296a0e" class="outline-4"> <div id="outline-container-orge062ad6" class="outline-4">
<h4 id="orgf296a0e"><span class="section-number-4">2.6.2</span> Compute</h4> <h4 id="orge062ad6"><span class="section-number-4">2.6.2</span> Compute</h4>
<div class="outline-text-4" id="text-2-6-2"> <div class="outline-text-4" id="text-2-6-2">
<table id="orgf16de2d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides"> <table id="org23e5c59" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup> <colgroup>
@ -2554,8 +2554,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
</div> </div>
</div> </div>
<div id="outline-container-org6bc9cb0" class="outline-4"> <div id="outline-container-org74ab6db" class="outline-4">
<h4 id="org6bc9cb0"><span class="section-number-4">2.6.3</span> Test</h4> <h4 id="org74ab6db"><span class="section-number-4">2.6.3</span> Test</h4>
<div class="outline-text-4" id="text-2-6-3"> <div class="outline-text-4" id="text-2-6-3">
<div class="org-src-container"> <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>)); <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>));
@ -2578,8 +2578,8 @@ rc = qmckl_get_jastrow_een_rescaled_e(context, &amp;(een_rescaled_e[0][0][0][0])
</div> </div>
</div> </div>
<div id="outline-container-org0b8aac8" class="outline-3"> <div id="outline-container-orgc2d7379" class="outline-3">
<h3 id="org0b8aac8"><span class="section-number-3">2.7</span> Electron-electron rescaled distances for each order and derivatives</h3> <h3 id="orgc2d7379"><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"> <div class="outline-text-3" id="text-2-7">
<p> <p>
<code>een_rescaled_e_deriv_e</code> stores the table of the derivatives of the <code>een_rescaled_e_deriv_e</code> stores the table of the derivatives of the
@ -2594,8 +2594,8 @@ TODO: write formulae
</div> </div>
<div id="outline-container-org585c968" class="outline-4"> <div id="outline-container-orge0994b7" class="outline-4">
<h4 id="org585c968"><span class="section-number-4">2.7.1</span> Get</h4> <h4 id="orge0994b7"><span class="section-number-4">2.7.1</span> Get</h4>
<div class="outline-text-4" id="text-2-7-1"> <div class="outline-text-4" id="text-2-7-1">
<div class="org-src-container"> <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>); <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>);
@ -2604,10 +2604,10 @@ TODO: write formulae
</div> </div>
</div> </div>
<div id="outline-container-org8c445c7" class="outline-4"> <div id="outline-container-org6b26fc7" class="outline-4">
<h4 id="org8c445c7"><span class="section-number-4">2.7.2</span> Compute</h4> <h4 id="org6b26fc7"><span class="section-number-4">2.7.2</span> Compute</h4>
<div class="outline-text-4" id="text-2-7-2"> <div class="outline-text-4" id="text-2-7-2">
<table id="org22e3266" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides"> <table id="orgb81a718" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup> <colgroup>
@ -2786,8 +2786,8 @@ TODO: write formulae
</div> </div>
<div id="outline-container-org8d5e577" class="outline-4"> <div id="outline-container-org8fe81fd" class="outline-4">
<h4 id="org8d5e577"><span class="section-number-4">2.7.3</span> Test</h4> <h4 id="org8fe81fd"><span class="section-number-4">2.7.3</span> Test</h4>
<div class="outline-text-4" id="text-2-7-3"> <div class="outline-text-4" id="text-2-7-3">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c">//<span style="color: #b22222;">assert(qmckl_electron_provided(context));</span> <pre class="src src-c">//<span style="color: #b22222;">assert(qmckl_electron_provided(context));</span>
@ -2807,8 +2807,8 @@ rc = qmckl_get_jastrow_een_rescaled_e_deriv_e(context, &amp;(een_rescaled_e_deri
</div> </div>
</div> </div>
<div id="outline-container-orge13df1b" class="outline-3"> <div id="outline-container-orgd880552" class="outline-3">
<h3 id="orge13df1b"><span class="section-number-3">2.8</span> Electron-nucleus rescaled distances for each order</h3> <h3 id="orgd880552"><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"> <div class="outline-text-3" id="text-2-8">
<p> <p>
<code>een_rescaled_n</code> stores the table of the rescaled distances between <code>een_rescaled_n</code> stores the table of the rescaled distances between
@ -2826,8 +2826,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
</p> </p>
</div> </div>
<div id="outline-container-orgb98147c" class="outline-4"> <div id="outline-container-org39e3d4b" class="outline-4">
<h4 id="orgb98147c"><span class="section-number-4">2.8.1</span> Get</h4> <h4 id="org39e3d4b"><span class="section-number-4">2.8.1</span> Get</h4>
<div class="outline-text-4" id="text-2-8-1"> <div class="outline-text-4" id="text-2-8-1">
<div class="org-src-container"> <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>); <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>);
@ -2836,10 +2836,10 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
</div> </div>
</div> </div>
<div id="outline-container-orgfc1e507" class="outline-4"> <div id="outline-container-orge56b3e7" class="outline-4">
<h4 id="orgfc1e507"><span class="section-number-4">2.8.2</span> Compute</h4> <h4 id="orge56b3e7"><span class="section-number-4">2.8.2</span> Compute</h4>
<div class="outline-text-4" id="text-2-8-2"> <div class="outline-text-4" id="text-2-8-2">
<table id="orgf51cc48" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides"> <table id="orga4a9d5a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup> <colgroup>
@ -2995,8 +2995,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
</div> </div>
</div> </div>
<div id="outline-container-orgf774a8a" class="outline-4"> <div id="outline-container-orge8caaa8" class="outline-4">
<h4 id="orgf774a8a"><span class="section-number-4">2.8.3</span> Test</h4> <h4 id="orge8caaa8"><span class="section-number-4">2.8.3</span> Test</h4>
<div class="outline-text-4" id="text-2-8-3"> <div class="outline-text-4" id="text-2-8-3">
<div class="org-src-container"> <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>)); <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>));
@ -3018,8 +3018,8 @@ rc = qmckl_get_jastrow_een_rescaled_n(context, &amp;(een_rescaled_n[0][0][0][0])
</div> </div>
</div> </div>
<div id="outline-container-org4917ac6" class="outline-3"> <div id="outline-container-org3ef9d4c" class="outline-3">
<h3 id="org4917ac6"><span class="section-number-3">2.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3> <h3 id="org3ef9d4c"><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"> <div class="outline-text-3" id="text-2-9">
<p> <p>
<code>een_rescaled_n_deriv_e</code> stores the table of the rescaled distances between <code>een_rescaled_n_deriv_e</code> stores the table of the rescaled distances between
@ -3028,8 +3028,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
</div> </div>
<div id="outline-container-orgd074d5a" class="outline-4"> <div id="outline-container-org5cf4c41" class="outline-4">
<h4 id="orgd074d5a"><span class="section-number-4">2.9.1</span> Get</h4> <h4 id="org5cf4c41"><span class="section-number-4">2.9.1</span> Get</h4>
<div class="outline-text-4" id="text-2-9-1"> <div class="outline-text-4" id="text-2-9-1">
<div class="org-src-container"> <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>); <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>);
@ -3038,10 +3038,10 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
</div> </div>
</div> </div>
<div id="outline-container-orgb903f1d" class="outline-4"> <div id="outline-container-org9119383" class="outline-4">
<h4 id="orgb903f1d"><span class="section-number-4">2.9.2</span> Compute</h4> <h4 id="org9119383"><span class="section-number-4">2.9.2</span> Compute</h4>
<div class="outline-text-4" id="text-2-9-2"> <div class="outline-text-4" id="text-2-9-2">
<table id="orgf579535" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides"> <table id="org9d820e0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup> <colgroup>
@ -3243,8 +3243,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
</div> </div>
</div> </div>
<div id="outline-container-org54845ef" class="outline-4"> <div id="outline-container-org61e6c4d" class="outline-4">
<h4 id="org54845ef"><span class="section-number-4">2.9.3</span> Test</h4> <h4 id="org61e6c4d"><span class="section-number-4">2.9.3</span> Test</h4>
<div class="outline-text-4" id="text-2-9-3"> <div class="outline-text-4" id="text-2-9-3">
<div class="org-src-container"> <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>)); <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>));
@ -3266,8 +3266,8 @@ rc = qmckl_get_jastrow_een_rescaled_n_deriv_e(context, &amp;(een_rescaled_n_deri
</div> </div>
</div> </div>
<div id="outline-container-orgdcfb6a5" class="outline-3"> <div id="outline-container-orgd311614" class="outline-3">
<h3 id="orgdcfb6a5"><span class="section-number-3">2.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3> <h3 id="orgd311614"><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"> <div class="outline-text-3" id="text-2-10">
<p> <p>
Prepare <code>cord_vect_full</code> and <code>lkpm_combined_index</code> tables required for the Prepare <code>cord_vect_full</code> and <code>lkpm_combined_index</code> tables required for the
@ -3276,8 +3276,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
</p> </p>
</div> </div>
<div id="outline-container-orgede85d3" class="outline-4"> <div id="outline-container-orgc38450c" class="outline-4">
<h4 id="orgede85d3"><span class="section-number-4">2.10.1</span> Get</h4> <h4 id="orgc38450c"><span class="section-number-4">2.10.1</span> Get</h4>
<div class="outline-text-4" id="text-2-10-1"> <div class="outline-text-4" id="text-2-10-1">
<div class="org-src-container"> <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>); <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>);
@ -3288,10 +3288,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
</div> </div>
</div> </div>
<div id="outline-container-org2bac7ae" class="outline-4"> <div id="outline-container-orgab8f8bb" class="outline-4">
<h4 id="org2bac7ae"><span class="section-number-4">2.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4> <h4 id="orgab8f8bb"><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"> <div class="outline-text-4" id="text-2-10-2">
<table id="org4d53f48" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides"> <table id="orgeca1674" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup> <colgroup>
@ -3381,10 +3381,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
</div> </div>
<div id="outline-container-org253ce63" class="outline-4"> <div id="outline-container-org26f6847" class="outline-4">
<h4 id="org253ce63"><span class="section-number-4">2.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4> <h4 id="org26f6847"><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"> <div class="outline-text-4" id="text-2-10-3">
<table id="orga228fa1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides"> <table id="org3837a09" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup> <colgroup>
@ -3510,10 +3510,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
</div> </div>
<div id="outline-container-org16a50c5" class="outline-4"> <div id="outline-container-org0c5c9eb" class="outline-4">
<h4 id="org16a50c5"><span class="section-number-4">2.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4> <h4 id="org0c5c9eb"><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"> <div class="outline-text-4" id="text-2-10-4">
<table id="orgdee94bb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides"> <table id="org35765dc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup> <colgroup>
@ -3623,8 +3623,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
</div> </div>
<div id="outline-container-org923719e" class="outline-4"> <div id="outline-container-orgc3a3eb1" class="outline-4">
<h4 id="org923719e"><span class="section-number-4">2.10.5</span> Test</h4> <h4 id="orgc3a3eb1"><span class="section-number-4">2.10.5</span> Test</h4>
<div class="outline-text-4" id="text-2-10-5"> <div class="outline-text-4" id="text-2-10-5">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c">//<span style="color: #b22222;">assert(qmckl_electron_provided(context));</span> <pre class="src src-c">//<span style="color: #b22222;">assert(qmckl_electron_provided(context));</span>
@ -3636,8 +3636,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
</div> </div>
</div> </div>
<div id="outline-container-orgc4eed98" class="outline-3"> <div id="outline-container-org96c9278" class="outline-3">
<h3 id="orgc4eed98"><span class="section-number-3">2.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3> <h3 id="org96c9278"><span class="section-number-3">2.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
<div class="outline-text-3" id="text-2-11"> <div class="outline-text-3" id="text-2-11">
<p> <p>
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een</code> Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een</code>
@ -3649,8 +3649,8 @@ TODO: write equations.
</p> </p>
</div> </div>
<div id="outline-container-org206301a" class="outline-4"> <div id="outline-container-orge127056" class="outline-4">
<h4 id="org206301a"><span class="section-number-4">2.11.1</span> Get</h4> <h4 id="orge127056"><span class="section-number-4">2.11.1</span> Get</h4>
<div class="outline-text-4" id="text-2-11-1"> <div class="outline-text-4" id="text-2-11-1">
<div class="org-src-container"> <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>); <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>);
@ -3659,10 +3659,10 @@ TODO: write equations.
</div> </div>
</div> </div>
<div id="outline-container-org46c2c1f" class="outline-4"> <div id="outline-container-orga292e91" class="outline-4">
<h4 id="org46c2c1f"><span class="section-number-4">2.11.2</span> Compute</h4> <h4 id="orga292e91"><span class="section-number-4">2.11.2</span> Compute</h4>
<div class="outline-text-4" id="text-2-11-2"> <div class="outline-text-4" id="text-2-11-2">
<table id="orge8a2e93" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides"> <table id="orga559dd2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup> <colgroup>
@ -3850,8 +3850,8 @@ TODO: write equations.
</div> </div>
</div> </div>
<div id="outline-container-org710cb86" class="outline-4"> <div id="outline-container-orgb7e4c6f" class="outline-4">
<h4 id="org710cb86"><span class="section-number-4">2.11.3</span> Test</h4> <h4 id="orgb7e4c6f"><span class="section-number-4">2.11.3</span> Test</h4>
<div class="outline-text-4" id="text-2-11-3"> <div class="outline-text-4" id="text-2-11-3">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/ <pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
@ -3867,8 +3867,8 @@ rc = qmckl_get_jastrow_factor_een(context, &amp;(factor_een[0]));
</div> </div>
</div> </div>
<div id="outline-container-org8363917" class="outline-3"> <div id="outline-container-org1a2e612" class="outline-3">
<h3 id="org8363917"><span class="section-number-3">2.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3> <h3 id="org1a2e612"><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"> <div class="outline-text-3" id="text-2-12">
<p> <p>
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een_deriv_e</code> Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een_deriv_e</code>
@ -3880,8 +3880,8 @@ TODO: write equations.
</p> </p>
</div> </div>
<div id="outline-container-org7694255" class="outline-4"> <div id="outline-container-org706dcf7" class="outline-4">
<h4 id="org7694255"><span class="section-number-4">2.12.1</span> Get</h4> <h4 id="org706dcf7"><span class="section-number-4">2.12.1</span> Get</h4>
<div class="outline-text-4" id="text-2-12-1"> <div class="outline-text-4" id="text-2-12-1">
<div class="org-src-container"> <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>); <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>);
@ -3890,10 +3890,10 @@ TODO: write equations.
</div> </div>
</div> </div>
<div id="outline-container-org2682047" class="outline-4"> <div id="outline-container-orgcbf6f9f" class="outline-4">
<h4 id="org2682047"><span class="section-number-4">2.12.2</span> Compute</h4> <h4 id="orgcbf6f9f"><span class="section-number-4">2.12.2</span> Compute</h4>
<div class="outline-text-4" id="text-2-12-2"> <div class="outline-text-4" id="text-2-12-2">
<table id="org84cf36e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides"> <table id="org8e31b0d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup> <colgroup>
@ -4118,8 +4118,8 @@ TODO: write equations.
</div> </div>
<div id="outline-container-org85cb912" class="outline-4"> <div id="outline-container-org7affbf7" class="outline-4">
<h4 id="org85cb912"><span class="section-number-4">2.12.3</span> Test</h4> <h4 id="org7affbf7"><span class="section-number-4">2.12.3</span> Test</h4>
<div class="outline-text-4" id="text-2-12-3"> <div class="outline-text-4" id="text-2-12-3">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/ <pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
@ -4138,7 +4138,7 @@ rc = qmckl_get_jastrow_factor_een_deriv_e(context, &amp;(factor_een_deriv_e[0][0
</div> </div>
<div id="postamble" class="status"> <div id="postamble" class="status">
<p class="author">Author: TREX CoE</p> <p class="author">Author: TREX CoE</p>
<p class="date">Created: 2021-10-14 Thu 19:59</p> <p class="date">Created: 2021-10-17 Sun 16:00</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p> <p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div> </div>
</body> </body>

22
qmckl_memory.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en"> <html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head> <head>
<!-- 2021-10-14 Thu 19:58 --> <!-- 2021-10-17 Sun 15:59 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" /> <meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" /> <meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Memory management</title> <title>Memory management</title>
@ -311,15 +311,15 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2> <h2>Table of Contents</h2>
<div id="text-table-of-contents"> <div id="text-table-of-contents">
<ul> <ul>
<li><a href="#org27c1908">1. Memory data structure for the context</a></li> <li><a href="#org5ba4a21">1. Memory data structure for the context</a></li>
<li><a href="#org8ad45ae">2. Passing info to allocation routines</a></li> <li><a href="#org55899e1">2. Passing info to allocation routines</a></li>
<li><a href="#org3ae49ae">3. Allocation/deallocation functions</a></li> <li><a href="#org7372a72">3. Allocation/deallocation functions</a></li>
</ul> </ul>
</div> </div>
</div> </div>
<div id="outline-container-org27c1908" class="outline-2"> <div id="outline-container-org5ba4a21" class="outline-2">
<h2 id="org27c1908"><span class="section-number-2">1</span> Memory data structure for the context</h2> <h2 id="org5ba4a21"><span class="section-number-2">1</span> Memory data structure for the context</h2>
<div class="outline-text-2" id="text-1"> <div class="outline-text-2" id="text-1">
<p> <p>
Every time a new block of memory is allocated, the information 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> </div>
<div id="outline-container-org8ad45ae" class="outline-2"> <div id="outline-container-org55899e1" class="outline-2">
<h2 id="org8ad45ae"><span class="section-number-2">2</span> Passing info to allocation routines</h2> <h2 id="org55899e1"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
<div class="outline-text-2" id="text-2"> <div class="outline-text-2" id="text-2">
<p> <p>
Passing information to the allocation routine should be done by 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> </div>
<div id="outline-container-org3ae49ae" class="outline-2"> <div id="outline-container-org7372a72" class="outline-2">
<h2 id="org3ae49ae"><span class="section-number-2">3</span> Allocation/deallocation functions</h2> <h2 id="org7372a72"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
<div class="outline-text-2" id="text-3"> <div class="outline-text-2" id="text-3">
<p> <p>
Memory allocation inside the library should be done with Memory allocation inside the library should be done with
@ -535,7 +535,7 @@ allocation and needs to be updated.
</div> </div>
<div id="postamble" class="status"> <div id="postamble" class="status">
<p class="author">Author: TREX CoE</p> <p class="author">Author: TREX CoE</p>
<p class="date">Created: 2021-10-14 Thu 19:58</p> <p class="date">Created: 2021-10-17 Sun 15:59</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p> <p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div> </div>
</body> </body>

66
qmckl_mo.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en"> <html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head> <head>
<!-- 2021-10-14 Thu 19:59 --> <!-- 2021-10-17 Sun 15:59 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" /> <meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" /> <meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Molecular Orbitals</title> <title>Molecular Orbitals</title>
@ -311,21 +311,21 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2> <h2>Table of Contents</h2>
<div id="text-table-of-contents"> <div id="text-table-of-contents">
<ul> <ul>
<li><a href="#orge40fdac">1. Context</a> <li><a href="#orgedad55c">1. Context</a>
<ul> <ul>
<li><a href="#org2a3e05b">1.1. Data structure</a></li> <li><a href="#org530179d">1.1. Data structure</a></li>
<li><a href="#orga85d16b">1.2. Access functions</a></li> <li><a href="#orgbdd1833">1.2. Access functions</a></li>
<li><a href="#orgadbe6c9">1.3. Initialization functions</a></li> <li><a href="#org97be983">1.3. Initialization functions</a></li>
</ul> </ul>
</li> </li>
<li><a href="#org327efee">2. Computation</a> <li><a href="#org44b2573">2. Computation</a>
<ul> <ul>
<li><a href="#org6989efd">2.1. Computation of MOs</a> <li><a href="#org0877c35">2.1. Computation of MOs</a>
<ul> <ul>
<li><a href="#org6acf7af">2.1.1. Get</a></li> <li><a href="#org7978e02">2.1.1. Get</a></li>
<li><a href="#orge9e9d4c">2.1.2. Provide</a></li> <li><a href="#orga59eef9">2.1.2. Provide</a></li>
<li><a href="#orgca1c8ff">2.1.3. Compute</a></li> <li><a href="#org0b029f7">2.1.3. Compute</a></li>
<li><a href="#org3a86700">2.1.4. Test</a></li> <li><a href="#org431e224">2.1.4. Test</a></li>
</ul> </ul>
</li> </li>
</ul> </ul>
@ -334,8 +334,8 @@ for the JavaScript code in this tag.
</div> </div>
</div> </div>
<div id="outline-container-orge40fdac" class="outline-2"> <div id="outline-container-orgedad55c" class="outline-2">
<h2 id="orge40fdac"><span class="section-number-2">1</span> Context</h2> <h2 id="orgedad55c"><span class="section-number-2">1</span> Context</h2>
<div class="outline-text-2" id="text-1"> <div class="outline-text-2" id="text-1">
<p> <p>
The following arrays are stored in the context: The following arrays are stored in the context:
@ -396,8 +396,8 @@ Computed data:
</table> </table>
</div> </div>
<div id="outline-container-org2a3e05b" class="outline-3"> <div id="outline-container-org530179d" class="outline-3">
<h3 id="org2a3e05b"><span class="section-number-3">1.1</span> Data structure</h3> <h3 id="org530179d"><span class="section-number-3">1.1</span> Data structure</h3>
<div class="outline-text-3" id="text-1-1"> <div class="outline-text-3" id="text-1-1">
<div class="org-src-container"> <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> { <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> {
@ -424,8 +424,8 @@ this mechanism.
</div> </div>
</div> </div>
<div id="outline-container-orga85d16b" class="outline-3"> <div id="outline-container-orgbdd1833" class="outline-3">
<h3 id="orga85d16b"><span class="section-number-3">1.2</span> Access functions</h3> <h3 id="orgbdd1833"><span class="section-number-3">1.2</span> Access functions</h3>
<div class="outline-text-3" id="text-1-2"> <div class="outline-text-3" id="text-1-2">
<p> <p>
When all the data for the AOs have been provided, the following When all the data for the AOs have been provided, the following
@ -439,8 +439,8 @@ function returns <code>true</code>.
</div> </div>
</div> </div>
<div id="outline-container-orgadbe6c9" class="outline-3"> <div id="outline-container-org97be983" class="outline-3">
<h3 id="orgadbe6c9"><span class="section-number-3">1.3</span> Initialization functions</h3> <h3 id="org97be983"><span class="section-number-3">1.3</span> Initialization functions</h3>
<div class="outline-text-3" id="text-1-3"> <div class="outline-text-3" id="text-1-3">
<p> <p>
To set the basis set, all the following functions need to be To set the basis set, all the following functions need to be
@ -461,16 +461,16 @@ computed to accelerate the calculations.
</div> </div>
</div> </div>
<div id="outline-container-org327efee" class="outline-2"> <div id="outline-container-org44b2573" class="outline-2">
<h2 id="org327efee"><span class="section-number-2">2</span> Computation</h2> <h2 id="org44b2573"><span class="section-number-2">2</span> Computation</h2>
<div class="outline-text-2" id="text-2"> <div class="outline-text-2" id="text-2">
</div> </div>
<div id="outline-container-org6989efd" class="outline-3"> <div id="outline-container-org0877c35" class="outline-3">
<h3 id="org6989efd"><span class="section-number-3">2.1</span> Computation of MOs</h3> <h3 id="org0877c35"><span class="section-number-3">2.1</span> Computation of MOs</h3>
<div class="outline-text-3" id="text-2-1"> <div class="outline-text-3" id="text-2-1">
</div> </div>
<div id="outline-container-org6acf7af" class="outline-4"> <div id="outline-container-org7978e02" class="outline-4">
<h4 id="org6acf7af"><span class="section-number-4">2.1.1</span> Get</h4> <h4 id="org7978e02"><span class="section-number-4">2.1.1</span> Get</h4>
<div class="outline-text-4" id="text-2-1-1"> <div class="outline-text-4" id="text-2-1-1">
<div class="org-src-container"> <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>); <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>);
@ -479,14 +479,14 @@ computed to accelerate the calculations.
</div> </div>
</div> </div>
<div id="outline-container-orge9e9d4c" class="outline-4"> <div id="outline-container-orga59eef9" class="outline-4">
<h4 id="orge9e9d4c"><span class="section-number-4">2.1.2</span> Provide</h4> <h4 id="orga59eef9"><span class="section-number-4">2.1.2</span> Provide</h4>
</div> </div>
<div id="outline-container-orgca1c8ff" class="outline-4"> <div id="outline-container-org0b029f7" class="outline-4">
<h4 id="orgca1c8ff"><span class="section-number-4">2.1.3</span> Compute</h4> <h4 id="org0b029f7"><span class="section-number-4">2.1.3</span> Compute</h4>
<div class="outline-text-4" id="text-2-1-3"> <div class="outline-text-4" id="text-2-1-3">
<table id="orgdf082c8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides"> <table id="org8bab637" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup> <colgroup>
@ -658,15 +658,15 @@ computed to accelerate the calculations.
</div> </div>
<div id="outline-container-org3a86700" class="outline-4"> <div id="outline-container-org431e224" class="outline-4">
<h4 id="org3a86700"><span class="section-number-4">2.1.4</span> Test</h4> <h4 id="org431e224"><span class="section-number-4">2.1.4</span> Test</h4>
</div> </div>
</div> </div>
</div> </div>
</div> </div>
<div id="postamble" class="status"> <div id="postamble" class="status">
<p class="author">Author: TREX CoE</p> <p class="author">Author: TREX CoE</p>
<p class="date">Created: 2021-10-14 Thu 19:59</p> <p class="date">Created: 2021-10-17 Sun 15:59</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p> <p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div> </div>
</body> </body>

118
qmckl_nucleus.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en"> <html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head> <head>
<!-- 2021-10-14 Thu 19:59 --> <!-- 2021-10-17 Sun 15:59 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" /> <meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" /> <meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Nucleus</title> <title>Nucleus</title>
@ -333,35 +333,35 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2> <h2>Table of Contents</h2>
<div id="text-table-of-contents"> <div id="text-table-of-contents">
<ul> <ul>
<li><a href="#orgd907451">1. Context</a> <li><a href="#org9364e10">1. Context</a>
<ul> <ul>
<li><a href="#org956291d">1.1. Data structure</a></li> <li><a href="#org50f3bea">1.1. Data structure</a></li>
<li><a href="#orgc7d3c80">1.2. Access functions</a></li> <li><a href="#orgab10540">1.2. Access functions</a></li>
<li><a href="#orgce56855">1.3. Initialization functions</a></li> <li><a href="#org0c644d4">1.3. Initialization functions</a></li>
<li><a href="#org6944785">1.4. Test</a></li> <li><a href="#org5e19e5f">1.4. Test</a></li>
</ul> </ul>
</li> </li>
<li><a href="#org0320a54">2. Computation</a> <li><a href="#org9c20d0f">2. Computation</a>
<ul> <ul>
<li><a href="#org23d4736">2.1. Nucleus-nucleus distances</a> <li><a href="#org1b9f4f9">2.1. Nucleus-nucleus distances</a>
<ul> <ul>
<li><a href="#orgc1b918e">2.1.1. Get</a></li> <li><a href="#orgaa09d3c">2.1.1. Get</a></li>
<li><a href="#orga3098a7">2.1.2. Compute</a></li> <li><a href="#org7986970">2.1.2. Compute</a></li>
<li><a href="#org46ddcec">2.1.3. Test</a></li> <li><a href="#org1a6219a">2.1.3. Test</a></li>
</ul> </ul>
</li> </li>
<li><a href="#org8528bac">2.2. Nucleus-nucleus rescaled distances</a> <li><a href="#orgc68963b">2.2. Nucleus-nucleus rescaled distances</a>
<ul> <ul>
<li><a href="#org96087a3">2.2.1. Get</a></li> <li><a href="#org15b1d6b">2.2.1. Get</a></li>
<li><a href="#org38599b7">2.2.2. Compute</a></li> <li><a href="#org2c3cbef">2.2.2. Compute</a></li>
<li><a href="#orgb911cb0">2.2.3. Test</a></li> <li><a href="#org5683b3a">2.2.3. Test</a></li>
</ul> </ul>
</li> </li>
<li><a href="#org1122137">2.3. Nuclear repulsion energy</a> <li><a href="#orgf74e91b">2.3. Nuclear repulsion energy</a>
<ul> <ul>
<li><a href="#org135a6ac">2.3.1. Get</a></li> <li><a href="#orgece9df6">2.3.1. Get</a></li>
<li><a href="#orga240d90">2.3.2. Compute</a></li> <li><a href="#orge5abb06">2.3.2. Compute</a></li>
<li><a href="#org4225105">2.3.3. Test</a></li> <li><a href="#orgf22295a">2.3.3. Test</a></li>
</ul> </ul>
</li> </li>
</ul> </ul>
@ -370,8 +370,8 @@ for the JavaScript code in this tag.
</div> </div>
</div> </div>
<div id="outline-container-orgd907451" class="outline-2"> <div id="outline-container-org9364e10" class="outline-2">
<h2 id="orgd907451"><span class="section-number-2">1</span> Context</h2> <h2 id="org9364e10"><span class="section-number-2">1</span> Context</h2>
<div class="outline-text-2" id="text-1"> <div class="outline-text-2" id="text-1">
<p> <p>
The following data stored in the context: The following data stored in the context:
@ -463,8 +463,8 @@ The following data stored in the context:
</table> </table>
</div> </div>
<div id="outline-container-org956291d" class="outline-3"> <div id="outline-container-org50f3bea" class="outline-3">
<h3 id="org956291d"><span class="section-number-3">1.1</span> Data structure</h3> <h3 id="org50f3bea"><span class="section-number-3">1.1</span> Data structure</h3>
<div class="outline-text-3" id="text-1-1"> <div class="outline-text-3" id="text-1-1">
<div class="org-src-container"> <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> { <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> {
@ -523,8 +523,8 @@ this mechanism.
<div id="outline-container-orgc7d3c80" class="outline-3"> <div id="outline-container-orgab10540" class="outline-3">
<h3 id="orgc7d3c80"><span class="section-number-3">1.2</span> Access functions</h3> <h3 id="orgab10540"><span class="section-number-3">1.2</span> Access functions</h3>
<div class="outline-text-3" id="text-1-2"> <div class="outline-text-3" id="text-1-2">
<p> <p>
When all the data relative to nuclei have been set, the following When all the data relative to nuclei have been set, the following
@ -538,8 +538,8 @@ function returns <code>true</code>.
</div> </div>
</div> </div>
<div id="outline-container-orgce56855" class="outline-3"> <div id="outline-container-org0c644d4" class="outline-3">
<h3 id="orgce56855"><span class="section-number-3">1.3</span> Initialization functions</h3> <h3 id="org0c644d4"><span class="section-number-3">1.3</span> Initialization functions</h3>
<div class="outline-text-3" id="text-1-3"> <div class="outline-text-3" id="text-1-3">
<p> <p>
To set the data relative to the nuclei in the context, the To set the data relative to the nuclei in the context, the
@ -574,8 +574,8 @@ atoms. The coordinates should be given in atomic units.
</div> </div>
</div> </div>
<div id="outline-container-org6944785" class="outline-3"> <div id="outline-container-org5e19e5f" class="outline-3">
<h3 id="org6944785"><span class="section-number-3">1.4</span> Test</h3> <h3 id="org5e19e5f"><span class="section-number-3">1.4</span> Test</h3>
<div class="outline-text-3" id="text-1-4"> <div class="outline-text-3" id="text-1-4">
<div class="org-src-container"> <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; <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;
@ -659,8 +659,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2);
</div> </div>
</div> </div>
<div id="outline-container-org0320a54" class="outline-2"> <div id="outline-container-org9c20d0f" class="outline-2">
<h2 id="org0320a54"><span class="section-number-2">2</span> Computation</h2> <h2 id="org9c20d0f"><span class="section-number-2">2</span> Computation</h2>
<div class="outline-text-2" id="text-2"> <div class="outline-text-2" id="text-2">
<p> <p>
The computed data is stored in the context so that it can be reused The computed data is stored in the context so that it can be reused
@ -673,12 +673,12 @@ current date is stored.
</p> </p>
</div> </div>
<div id="outline-container-org23d4736" class="outline-3"> <div id="outline-container-org1b9f4f9" class="outline-3">
<h3 id="org23d4736"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3> <h3 id="org1b9f4f9"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
<div class="outline-text-3" id="text-2-1"> <div class="outline-text-3" id="text-2-1">
</div> </div>
<div id="outline-container-orgc1b918e" class="outline-4"> <div id="outline-container-orgaa09d3c" class="outline-4">
<h4 id="orgc1b918e"><span class="section-number-4">2.1.1</span> Get</h4> <h4 id="orgaa09d3c"><span class="section-number-4">2.1.1</span> Get</h4>
<div class="outline-text-4" id="text-2-1-1"> <div class="outline-text-4" id="text-2-1-1">
<div class="org-src-container"> <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>); <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>);
@ -687,10 +687,10 @@ current date is stored.
</div> </div>
</div> </div>
<div id="outline-container-orga3098a7" class="outline-4"> <div id="outline-container-org7986970" class="outline-4">
<h4 id="orga3098a7"><span class="section-number-4">2.1.2</span> Compute</h4> <h4 id="org7986970"><span class="section-number-4">2.1.2</span> Compute</h4>
<div class="outline-text-4" id="text-2-1-2"> <div class="outline-text-4" id="text-2-1-2">
<table id="org20b1981" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides"> <table id="org0cf1e7a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup> <colgroup>
@ -768,8 +768,8 @@ current date is stored.
</div> </div>
</div> </div>
<div id="outline-container-org46ddcec" class="outline-4"> <div id="outline-container-org1a6219a" class="outline-4">
<h4 id="org46ddcec"><span class="section-number-4">2.1.3</span> Test</h4> <h4 id="org1a6219a"><span class="section-number-4">2.1.3</span> Test</h4>
<div class="outline-text-4" id="text-2-1-3"> <div class="outline-text-4" id="text-2-1-3">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/ <pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
@ -789,12 +789,12 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
</div> </div>
<div id="outline-container-org8528bac" class="outline-3"> <div id="outline-container-orgc68963b" class="outline-3">
<h3 id="org8528bac"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3> <h3 id="orgc68963b"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
<div class="outline-text-3" id="text-2-2"> <div class="outline-text-3" id="text-2-2">
</div> </div>
<div id="outline-container-org96087a3" class="outline-4"> <div id="outline-container-org15b1d6b" class="outline-4">
<h4 id="org96087a3"><span class="section-number-4">2.2.1</span> Get</h4> <h4 id="org15b1d6b"><span class="section-number-4">2.2.1</span> Get</h4>
<div class="outline-text-4" id="text-2-2-1"> <div class="outline-text-4" id="text-2-2-1">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_nucleus_nn_distance_rescaled</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance_rescaled</span>); <pre 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>);
@ -803,10 +803,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
</div> </div>
</div> </div>
<div id="outline-container-org38599b7" class="outline-4"> <div id="outline-container-org2c3cbef" class="outline-4">
<h4 id="org38599b7"><span class="section-number-4">2.2.2</span> Compute</h4> <h4 id="org2c3cbef"><span class="section-number-4">2.2.2</span> Compute</h4>
<div class="outline-text-4" id="text-2-2-2"> <div class="outline-text-4" id="text-2-2-2">
<table id="org140d3a5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides"> <table id="orgefad91e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup> <colgroup>
@ -885,8 +885,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
</div> </div>
</div> </div>
<div id="outline-container-orgb911cb0" class="outline-4"> <div id="outline-container-org5683b3a" class="outline-4">
<h4 id="orgb911cb0"><span class="section-number-4">2.2.3</span> Test</h4> <h4 id="org5683b3a"><span class="section-number-4">2.2.3</span> Test</h4>
<div class="outline-text-4" id="text-2-2-3"> <div class="outline-text-4" id="text-2-2-3">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/ <pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
@ -906,8 +906,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
</div> </div>
</div> </div>
<div id="outline-container-org1122137" class="outline-3"> <div id="outline-container-orgf74e91b" class="outline-3">
<h3 id="org1122137"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3> <h3 id="orgf74e91b"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
<div class="outline-text-3" id="text-2-3"> <div class="outline-text-3" id="text-2-3">
<p> <p>
\[ \[
@ -916,8 +916,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
</p> </p>
</div> </div>
<div id="outline-container-org135a6ac" class="outline-4"> <div id="outline-container-orgece9df6" class="outline-4">
<h4 id="org135a6ac"><span class="section-number-4">2.3.1</span> Get</h4> <h4 id="orgece9df6"><span class="section-number-4">2.3.1</span> Get</h4>
<div class="outline-text-4" id="text-2-3-1"> <div class="outline-text-4" id="text-2-3-1">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_nucleus_repulsion</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">energy</span>); <pre 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>);
@ -926,10 +926,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
</div> </div>
</div> </div>
<div id="outline-container-orga240d90" class="outline-4"> <div id="outline-container-orge5abb06" class="outline-4">
<h4 id="orga240d90"><span class="section-number-4">2.3.2</span> Compute</h4> <h4 id="orge5abb06"><span class="section-number-4">2.3.2</span> Compute</h4>
<div class="outline-text-4" id="text-2-3-2"> <div class="outline-text-4" id="text-2-3-2">
<table id="org0318707" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides"> <table id="orge7ec991" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup> <colgroup>
@ -1017,8 +1017,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
</div> </div>
</div> </div>
<div id="outline-container-org4225105" class="outline-4"> <div id="outline-container-orgf22295a" class="outline-4">
<h4 id="org4225105"><span class="section-number-4">2.3.3</span> Test</h4> <h4 id="orgf22295a"><span class="section-number-4">2.3.3</span> Test</h4>
<div class="outline-text-4" id="text-2-3-3"> <div class="outline-text-4" id="text-2-3-3">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/ <pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
@ -1038,7 +1038,7 @@ rc = qmckl_get_nucleus_repulsion(context, &amp;rep);
</div> </div>
<div id="postamble" class="status"> <div id="postamble" class="status">
<p class="author">Author: TREX CoE</p> <p class="author">Author: TREX CoE</p>
<p class="date">Created: 2021-10-14 Thu 19:59</p> <p class="date">Created: 2021-10-17 Sun 15:59</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p> <p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div> </div>
</body> </body>

30
qmckl_numprec.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en"> <html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head> <head>
<!-- 2021-10-14 Thu 19:58 --> <!-- 2021-10-17 Sun 15:59 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" /> <meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" /> <meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Numerical precision</title> <title>Numerical precision</title>
@ -333,16 +333,16 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2> <h2>Table of Contents</h2>
<div id="text-table-of-contents"> <div id="text-table-of-contents">
<ul> <ul>
<li><a href="#orgd8b7485">1. Control of the numerical precision</a></li> <li><a href="#orgd6eac0b">1. Control of the numerical precision</a></li>
<li><a href="#org58b1e0c">2. Precision</a></li> <li><a href="#org01131ef">2. Precision</a></li>
<li><a href="#org2ac5019">3. Range</a></li> <li><a href="#org6cc6461">3. Range</a></li>
<li><a href="#org06a875a">4. Helper functions</a></li> <li><a href="#org9521372">4. Helper functions</a></li>
</ul> </ul>
</div> </div>
</div> </div>
<div id="outline-container-orgd8b7485" class="outline-2"> <div id="outline-container-orgd6eac0b" class="outline-2">
<h2 id="orgd8b7485"><span class="section-number-2">1</span> Control of the numerical precision</h2> <h2 id="orgd6eac0b"><span class="section-number-2">1</span> Control of the numerical precision</h2>
<div class="outline-text-2" id="text-1"> <div class="outline-text-2" id="text-1">
<p> <p>
Controlling numerical precision enables optimizations. Here, the Controlling numerical precision enables optimizations. Here, the
@ -353,7 +353,7 @@ Arithmetic (IEEE 754),
refers to the number of exponent bits. refers to the number of exponent bits.
</p> </p>
<table id="orga3a3ebf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides"> <table id="org4ea497d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup> <colgroup>
@ -397,8 +397,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
</div> </div>
</div> </div>
<div id="outline-container-org58b1e0c" class="outline-2"> <div id="outline-container-org01131ef" class="outline-2">
<h2 id="org58b1e0c"><span class="section-number-2">2</span> Precision</h2> <h2 id="org01131ef"><span class="section-number-2">2</span> Precision</h2>
<div class="outline-text-2" id="text-2"> <div class="outline-text-2" id="text-2">
<p> <p>
<code>qmckl_context_set_numprec_precision</code> modifies the parameter for the <code>qmckl_context_set_numprec_precision</code> modifies the parameter for the
@ -485,8 +485,8 @@ numerical precision in the context.
</div> </div>
</div> </div>
<div id="outline-container-org2ac5019" class="outline-2"> <div id="outline-container-org6cc6461" class="outline-2">
<h2 id="org2ac5019"><span class="section-number-2">3</span> Range</h2> <h2 id="org6cc6461"><span class="section-number-2">3</span> Range</h2>
<div class="outline-text-2" id="text-3"> <div class="outline-text-2" id="text-3">
<p> <p>
<code>qmckl_set_numprec_range</code> modifies the parameter for the numerical <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>
</div> </div>
<div id="outline-container-org06a875a" class="outline-2"> <div id="outline-container-org9521372" class="outline-2">
<h2 id="org06a875a"><span class="section-number-2">4</span> Helper functions</h2> <h2 id="org9521372"><span class="section-number-2">4</span> Helper functions</h2>
<div class="outline-text-2" id="text-4"> <div class="outline-text-2" id="text-4">
<p> <p>
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision. <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>
<div id="postamble" class="status"> <div id="postamble" class="status">
<p class="author">Author: TREX CoE</p> <p class="author">Author: TREX CoE</p>
<p class="date">Created: 2021-10-14 Thu 19:58</p> <p class="date">Created: 2021-10-17 Sun 15:59</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p> <p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div> </div>
</body> </body>

244
qmckl_sherman_morrison_woodbury.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en"> <html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head> <head>
<!-- 2021-10-14 Thu 19:59 --> <!-- 2021-10-17 Sun 16:00 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" /> <meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" /> <meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Sherman-Morrison-Woodbury</title> <title>Sherman-Morrison-Woodbury</title>
@ -333,86 +333,86 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2> <h2>Table of Contents</h2>
<div id="text-table-of-contents"> <div id="text-table-of-contents">
<ul> <ul>
<li><a href="#org750fb12">1. Headers</a></li> <li><a href="#org5d713fd">1. Headers</a></li>
<li><a href="#org5d11dbb">2. Naïve Sherman-Morrison</a> <li><a href="#orgd79e20c">2. Naïve Sherman-Morrison</a>
<ul> <ul>
<li><a href="#org0e50394">2.1. <code>qmckl_sherman_morrison</code></a> <li><a href="#org99fe162">2.1. <code>qmckl_sherman_morrison</code></a>
<ul> <ul>
<li><a href="#orgab20cc5">2.1.1. Requirements</a></li> <li><a href="#orgd55b1b6">2.1.1. Requirements</a></li>
<li><a href="#orga93fb90">2.1.2. C header</a></li> <li><a href="#org313775c">2.1.2. C header</a></li>
<li><a href="#org4c35116">2.1.3. C source</a></li> <li><a href="#org5020d20">2.1.3. C source</a></li>
<li><a href="#orgb68b9dd">2.1.4. Performance</a></li> <li><a href="#orgfc7ed46">2.1.4. Performance</a></li>
</ul> </ul>
</li> </li>
</ul> </ul>
</li> </li>
<li><a href="#org8390552">3. Woodbury 2x2</a> <li><a href="#org741386a">3. Woodbury 2x2</a>
<ul> <ul>
<li><a href="#org2dd229f">3.1. <code>qmckl_woodbury_2</code></a> <li><a href="#orgb9cc0af">3.1. <code>qmckl_woodbury_2</code></a>
<ul> <ul>
<li><a href="#org18bd857">3.1.1. Requirements</a></li> <li><a href="#org4a6b07e">3.1.1. Requirements</a></li>
<li><a href="#org0ee17b0">3.1.2. C header</a></li> <li><a href="#org83e9615">3.1.2. C header</a></li>
<li><a href="#orga0cc852">3.1.3. C source</a></li> <li><a href="#orge7be20c">3.1.3. C source</a></li>
<li><a href="#org415da71">3.1.4. Performance</a></li> <li><a href="#org5b0f53b">3.1.4. Performance</a></li>
</ul> </ul>
</li> </li>
</ul> </ul>
</li> </li>
<li><a href="#orgf24687f">4. Woodbury 3x3</a> <li><a href="#org16ead15">4. Woodbury 3x3</a>
<ul> <ul>
<li><a href="#orgfb2b44e">4.1. <code>qmckl_woodbury_3</code></a> <li><a href="#org8ab7966">4.1. <code>qmckl_woodbury_3</code></a>
<ul> <ul>
<li><a href="#orge3f0050">4.1.1. Requirements</a></li> <li><a href="#orga473309">4.1.1. Requirements</a></li>
<li><a href="#org623257d">4.1.2. C header</a></li> <li><a href="#org4a00dd7">4.1.2. C header</a></li>
<li><a href="#orgb2a022b">4.1.3. C source</a></li> <li><a href="#orgb31acda">4.1.3. C source</a></li>
<li><a href="#org6a84842">4.1.4. Performance&#x2026;</a></li> <li><a href="#orgb9cd8bc">4.1.4. Performance&#x2026;</a></li>
</ul> </ul>
</li> </li>
</ul> </ul>
</li> </li>
<li><a href="#orgc6b8a55">5. Sherman-Morrison with update splitting</a> <li><a href="#orgb14fec2">5. Sherman-Morrison with update splitting</a>
<ul> <ul>
<li><a href="#org5e4cfda">5.1. <code>qmckl_sherman_morrison_splitting</code></a> <li><a href="#orgf7841f3">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
<ul> <ul>
<li><a href="#org004f343">5.1.1. Requirements</a></li> <li><a href="#org8edf284">5.1.1. Requirements</a></li>
<li><a href="#orgb9ea905">5.1.2. C header</a></li> <li><a href="#org692014d">5.1.2. C header</a></li>
<li><a href="#orgf146d69">5.1.3. C source</a></li> <li><a href="#orgc9772eb">5.1.3. C source</a></li>
<li><a href="#orgf4d8258">5.1.4. Performance&#x2026;</a></li> <li><a href="#orga558fbf">5.1.4. Performance&#x2026;</a></li>
</ul> </ul>
</li> </li>
</ul> </ul>
</li> </li>
<li><a href="#org7fbe7fb">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a> <li><a href="#orga7e62e0">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
<ul> <ul>
<li><a href="#orga84f3bc">6.1. <code>qmckl_sherman_morrison_smw32s</code></a> <li><a href="#orgf382629">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
<ul> <ul>
<li><a href="#org00c8f3a">6.1.1. Requirements</a></li> <li><a href="#orge7aceb4">6.1.1. Requirements</a></li>
<li><a href="#org36b7d20">6.1.2. C header</a></li> <li><a href="#org5369c11">6.1.2. C header</a></li>
<li><a href="#org545f56b">6.1.3. C source</a></li> <li><a href="#org7cf0575">6.1.3. C source</a></li>
<li><a href="#org6d591b5">6.1.4. Performance&#x2026;</a></li> <li><a href="#org7fc815d">6.1.4. Performance&#x2026;</a></li>
</ul> </ul>
</li> </li>
</ul> </ul>
</li> </li>
<li><a href="#orgaa0cb1f">7. Helper Functions</a> <li><a href="#org757134b">7. Helper Functions</a>
<ul> <ul>
<li><a href="#org676f428">7.1. <code>qmckl_slagel_splitting</code></a> <li><a href="#org349dd54">7.1. <code>qmckl_slagel_splitting</code></a>
<ul> <ul>
<li><a href="#orgbc20fcc">7.1.1. Requirements</a></li> <li><a href="#orgcd0b05b">7.1.1. Requirements</a></li>
<li><a href="#orge4374be">7.1.2. C header</a></li> <li><a href="#orgc164f78">7.1.2. C header</a></li>
<li><a href="#org6bb5d8f">7.1.3. C source</a></li> <li><a href="#org6abf61d">7.1.3. C source</a></li>
<li><a href="#org977e39b">7.1.4. Performance</a></li> <li><a href="#org9bb0482">7.1.4. Performance</a></li>
</ul> </ul>
</li> </li>
</ul> </ul>
</li> </li>
<li><a href="#org24916fc">8. End of files</a></li> <li><a href="#org8a76ff1">8. End of files</a></li>
</ul> </ul>
</div> </div>
</div> </div>
<div id="outline-container-org750fb12" class="outline-2"> <div id="outline-container-org5d713fd" class="outline-2">
<h2 id="org750fb12"><span class="section-number-2">1</span> Headers</h2> <h2 id="org5d713fd"><span class="section-number-2">1</span> Headers</h2>
<div class="outline-text-2" id="text-1"> <div class="outline-text-2" id="text-1">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;">"qmckl.h"</span> <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> </div>
<div id="outline-container-org5d11dbb" class="outline-2"> <div id="outline-container-orgd79e20c" class="outline-2">
<h2 id="org5d11dbb"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2> <h2 id="orgd79e20c"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
<div class="outline-text-2" id="text-2"> <div class="outline-text-2" id="text-2">
</div> </div>
<div id="outline-container-org0e50394" class="outline-3"> <div id="outline-container-org99fe162" class="outline-3">
<h3 id="org0e50394"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3> <h3 id="org99fe162"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
<div class="outline-text-3" id="text-2-1"> <div class="outline-text-3" id="text-2-1">
<p> <p>
This is the simplest of the available Sherman-Morrison-Woodbury kernels. It applies rank-1 updates one by one in 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. from applying the updates to the original matrix.
</p> </p>
<table id="orga12aa66" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides"> <table id="org25247d1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup> <colgroup>
@ -550,8 +550,8 @@ from applying the updates to the original matrix.
</table> </table>
</div> </div>
<div id="outline-container-orgab20cc5" class="outline-4"> <div id="outline-container-orgd55b1b6" class="outline-4">
<h4 id="orgab20cc5"><span class="section-number-4">2.1.1</span> Requirements</h4> <h4 id="orgd55b1b6"><span class="section-number-4">2.1.1</span> Requirements</h4>
<div class="outline-text-4" id="text-2-1-1"> <div class="outline-text-4" id="text-2-1-1">
<ul class="org-ul"> <ul class="org-ul">
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li> <li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
@ -565,8 +565,8 @@ from applying the updates to the original matrix.
</div> </div>
</div> </div>
<div id="outline-container-orga93fb90" class="outline-4"> <div id="outline-container-org313775c" class="outline-4">
<h4 id="orga93fb90"><span class="section-number-4">2.1.2</span> C header</h4> <h4 id="org313775c"><span class="section-number-4">2.1.2</span> C header</h4>
<div class="outline-text-4" id="text-2-1-2"> <div class="outline-text-4" id="text-2-1-2">
<div class="org-src-container"> <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> ( <pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison</span> (
@ -583,8 +583,8 @@ from applying the updates to the original matrix.
</div> </div>
</div> </div>
<div id="outline-container-org4c35116" class="outline-4"> <div id="outline-container-org5020d20" class="outline-4">
<h4 id="org4c35116"><span class="section-number-4">2.1.3</span> C source</h4> <h4 id="org5020d20"><span class="section-number-4">2.1.3</span> C source</h4>
<div class="outline-text-4" id="text-2-1-3"> <div class="outline-text-4" id="text-2-1-3">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;">&lt;stdbool.h&gt;</span> <pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;">&lt;stdbool.h&gt;</span>
@ -653,8 +653,8 @@ from applying the updates to the original matrix.
</div> </div>
</div> </div>
<div id="outline-container-orgb68b9dd" class="outline-4"> <div id="outline-container-orgfc7ed46" class="outline-4">
<h4 id="orgb68b9dd"><span class="section-number-4">2.1.4</span> Performance</h4> <h4 id="orgfc7ed46"><span class="section-number-4">2.1.4</span> Performance</h4>
<div class="outline-text-4" id="text-2-1-4"> <div class="outline-text-4" id="text-2-1-4">
<p> <p>
This function performs best when there is only 1 rank-1 update in the update cycle. It is not useful to This function performs best when there is only 1 rank-1 update in the update cycle. It is not useful to
@ -666,12 +666,12 @@ where applying the update causes singular behaviour.
</div> </div>
</div> </div>
<div id="outline-container-org8390552" class="outline-2"> <div id="outline-container-org741386a" class="outline-2">
<h2 id="org8390552"><span class="section-number-2">3</span> Woodbury 2x2</h2> <h2 id="org741386a"><span class="section-number-2">3</span> Woodbury 2x2</h2>
<div class="outline-text-2" id="text-3"> <div class="outline-text-2" id="text-3">
</div> </div>
<div id="outline-container-org2dd229f" class="outline-3"> <div id="outline-container-orgb9cc0af" class="outline-3">
<h3 id="org2dd229f"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3> <h3 id="orgb9cc0af"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
<div class="outline-text-3" id="text-3-1"> <div class="outline-text-3" id="text-3-1">
<p> <p>
The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
@ -695,7 +695,7 @@ from applying the updates to the original matrix.
<table id="org4a20633" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides"> <table id="org4901dc9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup> <colgroup>
@ -760,8 +760,8 @@ from applying the updates to the original matrix.
</table> </table>
</div> </div>
<div id="outline-container-org18bd857" class="outline-4"> <div id="outline-container-org4a6b07e" class="outline-4">
<h4 id="org18bd857"><span class="section-number-4">3.1.1</span> Requirements</h4> <h4 id="org4a6b07e"><span class="section-number-4">3.1.1</span> Requirements</h4>
<div class="outline-text-4" id="text-3-1-1"> <div class="outline-text-4" id="text-3-1-1">
<ul class="org-ul"> <ul class="org-ul">
<li><code>context</code> is not <code>qmckl_null_context</code></li> <li><code>context</code> is not <code>qmckl_null_context</code></li>
@ -774,8 +774,8 @@ from applying the updates to the original matrix.
</div> </div>
</div> </div>
<div id="outline-container-org0ee17b0" class="outline-4"> <div id="outline-container-org83e9615" class="outline-4">
<h4 id="org0ee17b0"><span class="section-number-4">3.1.2</span> C header</h4> <h4 id="org83e9615"><span class="section-number-4">3.1.2</span> C header</h4>
<div class="outline-text-4" id="text-3-1-2"> <div class="outline-text-4" id="text-3-1-2">
<div class="org-src-container"> <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> ( <pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2</span> (
@ -791,8 +791,8 @@ from applying the updates to the original matrix.
</div> </div>
</div> </div>
<div id="outline-container-orga0cc852" class="outline-4"> <div id="outline-container-orge7be20c" class="outline-4">
<h4 id="orga0cc852"><span class="section-number-4">3.1.3</span> C source</h4> <h4 id="orge7be20c"><span class="section-number-4">3.1.3</span> C source</h4>
<div class="outline-text-4" id="text-3-1-3"> <div class="outline-text-4" id="text-3-1-3">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;">&lt;stdbool.h&gt;</span> <pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;">&lt;stdbool.h&gt;</span>
@ -878,8 +878,8 @@ from applying the updates to the original matrix.
</div> </div>
</div> </div>
<div id="outline-container-org415da71" class="outline-4"> <div id="outline-container-org5b0f53b" class="outline-4">
<h4 id="org415da71"><span class="section-number-4">3.1.4</span> Performance</h4> <h4 id="org5b0f53b"><span class="section-number-4">3.1.4</span> Performance</h4>
<div class="outline-text-4" id="text-3-1-4"> <div class="outline-text-4" id="text-3-1-4">
<p> <p>
This function is most efficient when used in cases where there are only 2 rank-1 updates and This function is most efficient when used in cases where there are only 2 rank-1 updates and
@ -890,12 +890,12 @@ it is sure they will not result in a singular matrix.
</div> </div>
</div> </div>
<div id="outline-container-orgf24687f" class="outline-2"> <div id="outline-container-org16ead15" class="outline-2">
<h2 id="orgf24687f"><span class="section-number-2">4</span> Woodbury 3x3</h2> <h2 id="org16ead15"><span class="section-number-2">4</span> Woodbury 3x3</h2>
<div class="outline-text-2" id="text-4"> <div class="outline-text-2" id="text-4">
</div> </div>
<div id="outline-container-orgfb2b44e" class="outline-3"> <div id="outline-container-org8ab7966" class="outline-3">
<h3 id="orgfb2b44e"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3> <h3 id="org8ab7966"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
<div class="outline-text-3" id="text-4-1"> <div class="outline-text-3" id="text-4-1">
<p> <p>
The 3x3 version of the Woodbury 2x2 kernel. It is used to apply three The 3x3 version of the Woodbury 2x2 kernel. It is used to apply three
@ -916,7 +916,7 @@ from applying the updates to the original matrix.
<table id="org0c62fed" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides"> <table id="orgc27714e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup> <colgroup>
@ -981,8 +981,8 @@ from applying the updates to the original matrix.
</table> </table>
</div> </div>
<div id="outline-container-orge3f0050" class="outline-4"> <div id="outline-container-orga473309" class="outline-4">
<h4 id="orge3f0050"><span class="section-number-4">4.1.1</span> Requirements</h4> <h4 id="orga473309"><span class="section-number-4">4.1.1</span> Requirements</h4>
<div class="outline-text-4" id="text-4-1-1"> <div class="outline-text-4" id="text-4-1-1">
<ul class="org-ul"> <ul class="org-ul">
<li><code>context</code> is not <code>qmckl_null_context</code></li> <li><code>context</code> is not <code>qmckl_null_context</code></li>
@ -995,8 +995,8 @@ from applying the updates to the original matrix.
</div> </div>
</div> </div>
<div id="outline-container-org623257d" class="outline-4"> <div id="outline-container-org4a00dd7" class="outline-4">
<h4 id="org623257d"><span class="section-number-4">4.1.2</span> C header</h4> <h4 id="org4a00dd7"><span class="section-number-4">4.1.2</span> C header</h4>
<div class="outline-text-4" id="text-4-1-2"> <div class="outline-text-4" id="text-4-1-2">
<div class="org-src-container"> <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> ( <pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3</span> (
@ -1012,8 +1012,8 @@ from applying the updates to the original matrix.
</div> </div>
</div> </div>
<div id="outline-container-orgb2a022b" class="outline-4"> <div id="outline-container-orgb31acda" class="outline-4">
<h4 id="orgb2a022b"><span class="section-number-4">4.1.3</span> C source</h4> <h4 id="orgb31acda"><span class="section-number-4">4.1.3</span> C source</h4>
<div class="outline-text-4" id="text-4-1-3"> <div class="outline-text-4" id="text-4-1-3">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;">&lt;stdbool.h&gt;</span> <pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;">&lt;stdbool.h&gt;</span>
@ -1114,8 +1114,8 @@ from applying the updates to the original matrix.
</div> </div>
</div> </div>
<div id="outline-container-org6a84842" class="outline-4"> <div id="outline-container-orgb9cd8bc" class="outline-4">
<h4 id="org6a84842"><span class="section-number-4">4.1.4</span> Performance&#x2026;</h4> <h4 id="orgb9cd8bc"><span class="section-number-4">4.1.4</span> Performance&#x2026;</h4>
<div class="outline-text-4" id="text-4-1-4"> <div class="outline-text-4" id="text-4-1-4">
<p> <p>
This function is most efficient when used in cases where there are only 3 rank-1 updates and This function is most efficient when used in cases where there are only 3 rank-1 updates and
@ -1126,12 +1126,12 @@ it is sure they will not result in a singular matrix.
</div> </div>
</div> </div>
<div id="outline-container-orgc6b8a55" class="outline-2"> <div id="outline-container-orgb14fec2" class="outline-2">
<h2 id="orgc6b8a55"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2> <h2 id="orgb14fec2"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
<div class="outline-text-2" id="text-5"> <div class="outline-text-2" id="text-5">
</div> </div>
<div id="outline-container-org5e4cfda" class="outline-3"> <div id="outline-container-orgf7841f3" class="outline-3">
<h3 id="org5e4cfda"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3> <h3 id="orgf7841f3"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
<div class="outline-text-3" id="text-5-1"> <div class="outline-text-3" id="text-5-1">
<p> <p>
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
@ -1153,7 +1153,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
from applying the updates to the original matrix. from applying the updates to the original matrix.
</p> </p>
<table id="org9272df9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides"> <table id="orge62a408" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup> <colgroup>
@ -1230,8 +1230,8 @@ from applying the updates to the original matrix.
</div> </div>
<div id="outline-container-org004f343" class="outline-4"> <div id="outline-container-org8edf284" class="outline-4">
<h4 id="org004f343"><span class="section-number-4">5.1.1</span> Requirements</h4> <h4 id="org8edf284"><span class="section-number-4">5.1.1</span> Requirements</h4>
<div class="outline-text-4" id="text-5-1-1"> <div class="outline-text-4" id="text-5-1-1">
<ul class="org-ul"> <ul class="org-ul">
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li> <li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
@ -1245,8 +1245,8 @@ from applying the updates to the original matrix.
</div> </div>
</div> </div>
<div id="outline-container-orgb9ea905" class="outline-4"> <div id="outline-container-org692014d" class="outline-4">
<h4 id="orgb9ea905"><span class="section-number-4">5.1.2</span> C header</h4> <h4 id="org692014d"><span class="section-number-4">5.1.2</span> C header</h4>
<div class="outline-text-4" id="text-5-1-2"> <div class="outline-text-4" id="text-5-1-2">
<div class="org-src-container"> <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> ( <pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_splitting</span> (
@ -1263,8 +1263,8 @@ from applying the updates to the original matrix.
</div> </div>
</div> </div>
<div id="outline-container-orgf146d69" class="outline-4"> <div id="outline-container-orgc9772eb" class="outline-4">
<h4 id="orgf146d69"><span class="section-number-4">5.1.3</span> C source</h4> <h4 id="orgc9772eb"><span class="section-number-4">5.1.3</span> C source</h4>
<div class="outline-text-4" id="text-5-1-3"> <div class="outline-text-4" id="text-5-1-3">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;">&lt;stdbool.h&gt;</span> <pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;">&lt;stdbool.h&gt;</span>
@ -1303,8 +1303,8 @@ from applying the updates to the original matrix.
</div> </div>
</div> </div>
<div id="outline-container-orgf4d8258" class="outline-4"> <div id="outline-container-orga558fbf" class="outline-4">
<h4 id="orgf4d8258"><span class="section-number-4">5.1.4</span> Performance&#x2026;</h4> <h4 id="orga558fbf"><span class="section-number-4">5.1.4</span> Performance&#x2026;</h4>
<div class="outline-text-4" id="text-5-1-4"> <div class="outline-text-4" id="text-5-1-4">
<p> <p>
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high. This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
@ -1314,12 +1314,12 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
</div> </div>
</div> </div>
<div id="outline-container-org7fbe7fb" class="outline-2"> <div id="outline-container-orga7e62e0" class="outline-2">
<h2 id="org7fbe7fb"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2> <h2 id="orga7e62e0"><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 class="outline-text-2" id="text-6">
</div> </div>
<div id="outline-container-orga84f3bc" class="outline-3"> <div id="outline-container-orgf382629" class="outline-3">
<h3 id="orga84f3bc"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3> <h3 id="orgf382629"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
<div class="outline-text-3" id="text-6-1"> <div class="outline-text-3" id="text-6-1">
<p> <p>
The Woodbury 3x3 and 2x2 kernel with Sherman-Morrison and update splitting combines the low-level Woodbury 3x3 kernel, The Woodbury 3x3 and 2x2 kernel with Sherman-Morrison and update splitting combines the low-level Woodbury 3x3 kernel,
@ -1334,7 +1334,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
from applying the updates to the original matrix. from applying the updates to the original matrix.
</p> </p>
<table id="org84bbed7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides"> <table id="org34ae03b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup> <colgroup>
@ -1407,8 +1407,8 @@ from applying the updates to the original matrix.
</div> </div>
<div id="outline-container-org00c8f3a" class="outline-4"> <div id="outline-container-orge7aceb4" class="outline-4">
<h4 id="org00c8f3a"><span class="section-number-4">6.1.1</span> Requirements</h4> <h4 id="orge7aceb4"><span class="section-number-4">6.1.1</span> Requirements</h4>
<div class="outline-text-4" id="text-6-1-1"> <div class="outline-text-4" id="text-6-1-1">
<ul class="org-ul"> <ul class="org-ul">
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li> <li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
@ -1422,8 +1422,8 @@ from applying the updates to the original matrix.
</div> </div>
</div> </div>
<div id="outline-container-org36b7d20" class="outline-4"> <div id="outline-container-org5369c11" class="outline-4">
<h4 id="org36b7d20"><span class="section-number-4">6.1.2</span> C header</h4> <h4 id="org5369c11"><span class="section-number-4">6.1.2</span> C header</h4>
<div class="outline-text-4" id="text-6-1-2"> <div class="outline-text-4" id="text-6-1-2">
<div class="org-src-container"> <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> ( <pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_smw32s</span> (
@ -1440,8 +1440,8 @@ from applying the updates to the original matrix.
</div> </div>
</div> </div>
<div id="outline-container-org545f56b" class="outline-4"> <div id="outline-container-org7cf0575" class="outline-4">
<h4 id="org545f56b"><span class="section-number-4">6.1.3</span> C source</h4> <h4 id="org7cf0575"><span class="section-number-4">6.1.3</span> C source</h4>
<div class="outline-text-4" id="text-6-1-3"> <div class="outline-text-4" id="text-6-1-3">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;">&lt;stdbool.h&gt;</span> <pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;">&lt;stdbool.h&gt;</span>
@ -1518,8 +1518,8 @@ from applying the updates to the original matrix.
</div> </div>
</div> </div>
<div id="outline-container-org6d591b5" class="outline-4"> <div id="outline-container-org7fc815d" class="outline-4">
<h4 id="org6d591b5"><span class="section-number-4">6.1.4</span> Performance&#x2026;</h4> <h4 id="org7fc815d"><span class="section-number-4">6.1.4</span> Performance&#x2026;</h4>
<div class="outline-text-4" id="text-6-1-4"> <div class="outline-text-4" id="text-6-1-4">
<p> <p>
This kernel performs best for update cycles with 2 or more rank-1 updates and the fail-rate is low. This kernel performs best for update cycles with 2 or more rank-1 updates and the fail-rate is low.
@ -1529,8 +1529,8 @@ This kernel performs best for update cycles with 2 or more rank-1 updates and th
</div> </div>
</div> </div>
<div id="outline-container-orgaa0cb1f" class="outline-2"> <div id="outline-container-org757134b" class="outline-2">
<h2 id="orgaa0cb1f"><span class="section-number-2">7</span> Helper Functions</h2> <h2 id="org757134b"><span class="section-number-2">7</span> Helper Functions</h2>
<div class="outline-text-2" id="text-7"> <div class="outline-text-2" id="text-7">
<p> <p>
Private helper-functions that are used by the Sherman-Morrison-Woodbury kernels. Private helper-functions that are used by the Sherman-Morrison-Woodbury kernels.
@ -1538,8 +1538,8 @@ These functions can only be used internally by the kernels in this module.
</p> </p>
</div> </div>
<div id="outline-container-org676f428" class="outline-3"> <div id="outline-container-org349dd54" class="outline-3">
<h3 id="org676f428"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3> <h3 id="org349dd54"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
<div class="outline-text-3" id="text-7-1"> <div class="outline-text-3" id="text-7-1">
<p> <p>
<code>qmckl_slagel_splitting</code> is the non-recursive, inner part of the 'Sherman-Morrison with update splitting'-kernel. <code>qmckl_slagel_splitting</code> is the non-recursive, inner part of the 'Sherman-Morrison with update splitting'-kernel.
@ -1559,7 +1559,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
from applying the updates to the original matrix. from applying the updates to the original matrix.
</p> </p>
<table id="orgddbb8bc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides"> <table id="orged6da72" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup> <colgroup>
@ -1646,8 +1646,8 @@ from applying the updates to the original matrix.
</div> </div>
<div id="outline-container-orgbc20fcc" class="outline-4"> <div id="outline-container-orgcd0b05b" class="outline-4">
<h4 id="orgbc20fcc"><span class="section-number-4">7.1.1</span> Requirements</h4> <h4 id="orgcd0b05b"><span class="section-number-4">7.1.1</span> Requirements</h4>
<div class="outline-text-4" id="text-7-1-1"> <div class="outline-text-4" id="text-7-1-1">
<ul class="org-ul"> <ul class="org-ul">
<li><code>Dim &gt;= 2</code></li> <li><code>Dim &gt;= 2</code></li>
@ -1663,8 +1663,8 @@ from applying the updates to the original matrix.
</div> </div>
</div> </div>
<div id="outline-container-orge4374be" class="outline-4"> <div id="outline-container-orgc164f78" class="outline-4">
<h4 id="orge4374be"><span class="section-number-4">7.1.2</span> C header</h4> <h4 id="orgc164f78"><span class="section-number-4">7.1.2</span> C header</h4>
<div class="outline-text-4" id="text-7-1-2"> <div class="outline-text-4" id="text-7-1-2">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #0000ff;">qmckl_slagel_splitting</span> ( <pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #0000ff;">qmckl_slagel_splitting</span> (
@ -1683,8 +1683,8 @@ from applying the updates to the original matrix.
</div> </div>
</div> </div>
<div id="outline-container-org6bb5d8f" class="outline-4"> <div id="outline-container-org6abf61d" class="outline-4">
<h4 id="org6bb5d8f"><span class="section-number-4">7.1.3</span> C source</h4> <h4 id="org6abf61d"><span class="section-number-4">7.1.3</span> C source</h4>
<div class="outline-text-4" id="text-7-1-3"> <div class="outline-text-4" id="text-7-1-3">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;">&lt;stdbool.h&gt;</span> <pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;">&lt;stdbool.h&gt;</span>
@ -1761,8 +1761,8 @@ from applying the updates to the original matrix.
</div> </div>
</div> </div>
<div id="outline-container-org977e39b" class="outline-4"> <div id="outline-container-org9bb0482" class="outline-4">
<h4 id="org977e39b"><span class="section-number-4">7.1.4</span> Performance</h4> <h4 id="org9bb0482"><span class="section-number-4">7.1.4</span> Performance</h4>
<div class="outline-text-4" id="text-7-1-4"> <div class="outline-text-4" id="text-7-1-4">
<p> <p>
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2 This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
@ -1773,8 +1773,8 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
</div> </div>
</div> </div>
<div id="outline-container-org24916fc" class="outline-2"> <div id="outline-container-org8a76ff1" class="outline-2">
<h2 id="org24916fc"><span class="section-number-2">8</span> End of files</h2> <h2 id="org8a76ff1"><span class="section-number-2">8</span> End of files</h2>
<div class="outline-text-2" id="text-8"> <div class="outline-text-2" id="text-8">
<div class="org-src-container"> <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); <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);
@ -1788,7 +1788,7 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
</div> </div>
<div id="postamble" class="status"> <div id="postamble" class="status">
<p class="author">Author: TREX CoE</p> <p class="author">Author: TREX CoE</p>
<p class="date">Created: 2021-10-14 Thu 19:59</p> <p class="date">Created: 2021-10-17 Sun 16:00</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p> <p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div> </div>
</body> </body>

58
qmckl_tests.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en"> <html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head> <head>
<!-- 2021-10-14 Thu 19:59 --> <!-- 2021-10-17 Sun 16:00 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" /> <meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" /> <meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Data for Tests</title> <title>Data for Tests</title>
@ -233,27 +233,27 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2> <h2>Table of Contents</h2>
<div id="text-table-of-contents"> <div id="text-table-of-contents">
<ul> <ul>
<li><a href="#orgf2e5efa">1. CHBrClF</a> <li><a href="#orgaa88de8">1. CHBrClF</a>
<ul> <ul>
<li><a href="#orgdaa7ea5">1.1. XYZ coordinates</a></li> <li><a href="#org752d299">1.1. XYZ coordinates</a></li>
<li><a href="#org979d9ad">1.2. Atomic basis set</a></li> <li><a href="#org301883d">1.2. Atomic basis set</a></li>
<li><a href="#orgce0c038">1.3. Molecular orbitals</a></li> <li><a href="#org3ffea46">1.3. Molecular orbitals</a></li>
<li><a href="#orgd08aa04">1.4. Electron coordinates</a></li> <li><a href="#orgae74b65">1.4. Electron coordinates</a></li>
</ul> </ul>
</li> </li>
<li><a href="#org39ebcf9">2. N2</a> <li><a href="#orge021e4c">2. N2</a>
<ul> <ul>
<li><a href="#org2997b3f">2.1. XYZ coordinates</a></li> <li><a href="#orga9b3c4f">2.1. XYZ coordinates</a></li>
<li><a href="#org0ddea06">2.2. Electron coordinates</a></li> <li><a href="#org4d7b271">2.2. Electron coordinates</a></li>
<li><a href="#orgda021a2">2.3. Jastrow related data</a></li> <li><a href="#orgf1e68e2">2.3. Jastrow related data</a></li>
</ul> </ul>
</li> </li>
</ul> </ul>
</div> </div>
</div> </div>
<div id="outline-container-orgf2e5efa" class="outline-2"> <div id="outline-container-orgaa88de8" class="outline-2">
<h2 id="orgf2e5efa"><span class="section-number-2">1</span> CHBrClF</h2> <h2 id="orgaa88de8"><span class="section-number-2">1</span> CHBrClF</h2>
<div class="outline-text-2" id="text-1"> <div class="outline-text-2" id="text-1">
<p> <p>
This test is the all-electron Hartree-Fock wave function of CHClBr, 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>
<div id="outline-container-orgdaa7ea5" class="outline-3"> <div id="outline-container-org752d299" class="outline-3">
<h3 id="orgdaa7ea5"><span class="section-number-3">1.1</span> XYZ coordinates</h3> <h3 id="org752d299"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
<div class="outline-text-3" id="text-1-1"> <div class="outline-text-3" id="text-1-1">
<pre class="example"> <pre class="example">
5 5
@ -368,8 +368,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
</div> </div>
</div> </div>
<div id="outline-container-org979d9ad" class="outline-3"> <div id="outline-container-org301883d" class="outline-3">
<h3 id="org979d9ad"><span class="section-number-3">1.2</span> Atomic basis set</h3> <h3 id="org301883d"><span class="section-number-3">1.2</span> Atomic basis set</h3>
<div class="outline-text-3" id="text-1-2"> <div class="outline-text-3" id="text-1-2">
<pre class="example"> <pre class="example">
HYDROGEN HYDROGEN
@ -1288,8 +1288,8 @@ F 1
</div> </div>
</div> </div>
<div id="outline-container-orgce0c038" class="outline-3"> <div id="outline-container-org3ffea46" class="outline-3">
<h3 id="orgce0c038"><span class="section-number-3">1.3</span> Molecular orbitals</h3> <h3 id="org3ffea46"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
<div class="outline-text-3" id="text-1-3"> <div class="outline-text-3" id="text-1-3">
<div class="org-src-container"> <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) <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> </div>
<div id="outline-container-orgd08aa04" class="outline-3"> <div id="outline-container-orgae74b65" class="outline-3">
<h3 id="orgd08aa04"><span class="section-number-3">1.4</span> Electron coordinates</h3> <h3 id="orgae74b65"><span class="section-number-3">1.4</span> Electron coordinates</h3>
<div class="outline-text-3" id="text-1-4"> <div class="outline-text-3" id="text-1-4">
<p> <p>
Electron coordinates are stored in atomic units in normal format. Electron coordinates are stored in atomic units in normal format.
@ -60374,8 +60374,8 @@ Electron coordinates are stored in atomic units in normal format.
</div> </div>
<div id="outline-container-org39ebcf9" class="outline-2"> <div id="outline-container-orge021e4c" class="outline-2">
<h2 id="org39ebcf9"><span class="section-number-2">2</span> N2</h2> <h2 id="orge021e4c"><span class="section-number-2">2</span> N2</h2>
<div class="outline-text-2" id="text-2"> <div class="outline-text-2" id="text-2">
<p> <p>
This test is mainly for the Jastrow factor and was supplied by This test is mainly for the Jastrow factor and was supplied by
@ -60416,8 +60416,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
</table> </table>
</div> </div>
<div id="outline-container-org2997b3f" class="outline-3"> <div id="outline-container-orga9b3c4f" class="outline-3">
<h3 id="org2997b3f"><span class="section-number-3">2.1</span> XYZ coordinates</h3> <h3 id="orga9b3c4f"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
<div class="outline-text-3" id="text-2-1"> <div class="outline-text-3" id="text-2-1">
<pre class="example"> <pre class="example">
2 2
@ -60444,8 +60444,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
</div> </div>
</div> </div>
<div id="outline-container-org0ddea06" class="outline-3"> <div id="outline-container-org4d7b271" class="outline-3">
<h3 id="org0ddea06"><span class="section-number-3">2.2</span> Electron coordinates</h3> <h3 id="org4d7b271"><span class="section-number-3">2.2</span> Electron coordinates</h3>
<div class="outline-text-3" id="text-2-2"> <div class="outline-text-3" id="text-2-2">
<p> <p>
Electron coordinates are stored in atomic units in normal format. Electron coordinates are stored in atomic units in normal format.
@ -60474,8 +60474,8 @@ Electron coordinates are stored in atomic units in normal format.
</div> </div>
</div> </div>
<div id="outline-container-orgda021a2" class="outline-3"> <div id="outline-container-orgf1e68e2" class="outline-3">
<h3 id="orgda021a2"><span class="section-number-3">2.3</span> Jastrow related data</h3> <h3 id="orgf1e68e2"><span class="section-number-3">2.3</span> Jastrow related data</h3>
<div class="outline-text-3" id="text-2-3"> <div class="outline-text-3" id="text-2-3">
<p> <p>
This test is mainly for the Jastrow factor and was supplied by This test is mainly for the Jastrow factor and was supplied by
@ -60574,7 +60574,7 @@ Ramon Panades Baruetta.
</div> </div>
</div> </div>
<div id="postamble" class="status"> <div id="postamble" class="status">
<p class="date">Created: 2021-10-14 Thu 19:59</p> <p class="date">Created: 2021-10-17 Sun 16:00</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p> <p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div> </div>
</body> </body>

190
qmckl_trexio.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en"> <html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head> <head>
<!-- 2021-10-14 Thu 19:59 --> <!-- 2021-10-17 Sun 15:59 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" /> <meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" /> <meta name="viewport" content="width=device-width, initial-scale=1" />
<title>TREXIO I/O library</title> <title>TREXIO I/O library</title>
@ -311,52 +311,52 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2> <h2>Table of Contents</h2>
<div id="text-table-of-contents"> <div id="text-table-of-contents">
<ul> <ul>
<li><a href="#orgdfc506b">1. Local functions</a> <li><a href="#orgd9b1969">1. Local functions</a>
<ul> <ul>
<li><a href="#orgedbda39">1.1. Open file</a></li> <li><a href="#orge502b42">1.1. Open file</a></li>
<li><a href="#org69370df">1.2. Electron</a></li> <li><a href="#org504a628">1.2. Electron</a></li>
<li><a href="#orgb0e544e">1.3. Nucleus</a> <li><a href="#org2cfc612">1.3. Nucleus</a>
<ul> <ul>
<li><a href="#org7238f6a">1.3.1. Number of nuclei</a></li> <li><a href="#org5e08411">1.3.1. Number of nuclei</a></li>
<li><a href="#org9ee5d57">1.3.2. Nuclear charges</a></li> <li><a href="#org9eb1f1b">1.3.2. Nuclear charges</a></li>
<li><a href="#org1a2294d">1.3.3. Nuclear coordinates</a></li> <li><a href="#org7f4b52d">1.3.3. Nuclear coordinates</a></li>
</ul> </ul>
</li> </li>
<li><a href="#orga306c53">1.4. Basis set and AOs</a> <li><a href="#org323271f">1.4. Basis set and AOs</a>
<ul> <ul>
<li><a href="#org6a3810b">1.4.1. Basis set type</a></li> <li><a href="#org7b522b0">1.4.1. Basis set type</a></li>
<li><a href="#orgb5a03f6">1.4.2. Number of shells</a></li> <li><a href="#org3114252">1.4.2. Number of shells</a></li>
<li><a href="#org573d7e1">1.4.3. Number of primitives</a></li> <li><a href="#orgce6fc0e">1.4.3. Number of primitives</a></li>
<li><a href="#orgf31c375">1.4.4. Number of atomic orbitals</a></li> <li><a href="#org9d37534">1.4.4. Number of atomic orbitals</a></li>
<li><a href="#orga5be5a4">1.4.5. Nucleus<sub>index</sub> array</a></li> <li><a href="#orgde302ef">1.4.5. Nucleus<sub>index</sub> array</a></li>
<li><a href="#org9bc456e">1.4.6. Number of shells per nucleus</a></li> <li><a href="#org74a3d26">1.4.6. Number of shells per nucleus</a></li>
<li><a href="#orgf650a49">1.4.7. Angular momentum</a></li> <li><a href="#orge883d83">1.4.7. Angular momentum</a></li>
<li><a href="#org9ea3cd6">1.4.8. Number of primitives per shell</a></li> <li><a href="#orge9b6e8c">1.4.8. Number of primitives per shell</a></li>
<li><a href="#org41f0ecb">1.4.9. Indices of the primitives</a></li> <li><a href="#orgc68b818">1.4.9. Indices of the primitives</a></li>
<li><a href="#org8f4f624">1.4.10. Normalization of the shells</a></li> <li><a href="#orga8c1594">1.4.10. Normalization of the shells</a></li>
<li><a href="#orga680fd3">1.4.11. Exponents</a></li> <li><a href="#orgb80c6ce">1.4.11. Exponents</a></li>
<li><a href="#orgbdd2485">1.4.12. Coefficients</a></li> <li><a href="#orgf6faa0f">1.4.12. Coefficients</a></li>
<li><a href="#orgc7673c9">1.4.13. Normalization of the primitivies</a></li> <li><a href="#orgc20ad54">1.4.13. Normalization of the primitivies</a></li>
</ul> </ul>
</li> </li>
<li><a href="#orge288b11">1.5. Molecular orbitals</a> <li><a href="#orgefcbdb3">1.5. Molecular orbitals</a>
<ul> <ul>
<li><a href="#org012821f">1.5.1. Number of MOs</a></li> <li><a href="#org339b1c1">1.5.1. Number of MOs</a></li>
<li><a href="#org867a0a4">1.5.2. MO coefficients</a></li> <li><a href="#org15aac00">1.5.2. MO coefficients</a></li>
</ul> </ul>
</li> </li>
<li><a href="#org4fd947a">1.6. <span class="todo TODO">TODO</span> ECP</a></li> <li><a href="#org50d3165">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
</ul> </ul>
</li> </li>
<li><a href="#org2492696">2. Read everything</a></li> <li><a href="#org8d856a5">2. Read everything</a></li>
<li><a href="#org33af64c">3. Test</a> <li><a href="#orgb9e74ad">3. Test</a>
<ul> <ul>
<li> <li>
<ul> <ul>
<li><a href="#org41c5960">3.0.1. Electrons</a></li> <li><a href="#org3717e92">3.0.1. Electrons</a></li>
<li><a href="#org333895a">3.0.2. Nuclei</a></li> <li><a href="#orgc3be8e3">3.0.2. Nuclei</a></li>
<li><a href="#org3c4dd59">3.0.3. Atomic basis</a></li> <li><a href="#org7c219bd">3.0.3. Atomic basis</a></li>
<li><a href="#org44aa685">3.0.4. MO Basis</a></li> <li><a href="#org69309d4">3.0.4. MO Basis</a></li>
</ul> </ul>
</li> </li>
</ul> </ul>
@ -365,8 +365,8 @@ for the JavaScript code in this tag.
</div> </div>
</div> </div>
<div id="outline-container-orgdfc506b" class="outline-2"> <div id="outline-container-orgd9b1969" class="outline-2">
<h2 id="orgdfc506b"><span class="section-number-2">1</span> Local functions</h2> <h2 id="orgd9b1969"><span class="section-number-2">1</span> Local functions</h2>
<div class="outline-text-2" id="text-1"> <div class="outline-text-2" id="text-1">
<p> <p>
Functions defined in this section are all local: they should not be Functions defined in this section are all local: they should not be
@ -389,8 +389,8 @@ In the functions defined in this section, we use as local variables
</ul> </ul>
</div> </div>
<div id="outline-container-orgedbda39" class="outline-3"> <div id="outline-container-orge502b42" class="outline-3">
<h3 id="orgedbda39"><span class="section-number-3">1.1</span> Open file</h3> <h3 id="orge502b42"><span class="section-number-3">1.1</span> Open file</h3>
<div class="outline-text-3" id="text-1-1"> <div class="outline-text-3" id="text-1-1">
<p> <p>
We first define a helper function to open a file by first trying to We first define a helper function to open a file by first trying to
@ -422,8 +422,8 @@ groups of data by passing the <code>trexio_t</code> handle.
</div> </div>
</div> </div>
<div id="outline-container-org69370df" class="outline-3"> <div id="outline-container-org504a628" class="outline-3">
<h3 id="org69370df"><span class="section-number-3">1.2</span> Electron</h3> <h3 id="org504a628"><span class="section-number-3">1.2</span> Electron</h3>
<div class="outline-text-3" id="text-1-2"> <div class="outline-text-3" id="text-1-2">
<p> <p>
In this section we read all the data into the electron data structure. In this section we read all the data into the electron data structure.
@ -474,8 +474,8 @@ We read the number of up-spin and down-spin electrons.
</div> </div>
</div> </div>
<div id="outline-container-orgb0e544e" class="outline-3"> <div id="outline-container-org2cfc612" class="outline-3">
<h3 id="orgb0e544e"><span class="section-number-3">1.3</span> Nucleus</h3> <h3 id="org2cfc612"><span class="section-number-3">1.3</span> Nucleus</h3>
<div class="outline-text-3" id="text-1-3"> <div class="outline-text-3" id="text-1-3">
<p> <p>
In this section we read the number of nuclei, the molecular geometry and nuclear charges. In this section we read the number of nuclei, the molecular geometry and nuclear charges.
@ -495,8 +495,8 @@ In this section we read the number of nuclei, the molecular geometry and nuclear
</div> </div>
</div> </div>
<div id="outline-container-org7238f6a" class="outline-4"> <div id="outline-container-org5e08411" class="outline-4">
<h4 id="org7238f6a"><span class="section-number-4">1.3.1</span> Number of nuclei</h4> <h4 id="org5e08411"><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="outline-text-4" id="text-1-3-1">
<div class="org-src-container"> <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; <pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucleus_num</span> = 0L;
@ -519,8 +519,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
</div> </div>
</div> </div>
<div id="outline-container-org9ee5d57" class="outline-4"> <div id="outline-container-org9eb1f1b" class="outline-4">
<h4 id="org9ee5d57"><span class="section-number-4">1.3.2</span> Nuclear charges</h4> <h4 id="org9eb1f1b"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
<div class="outline-text-4" id="text-1-3-2"> <div class="outline-text-4" id="text-1-3-2">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c">{ <pre class="src src-c">{
@ -560,8 +560,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
</div> </div>
</div> </div>
<div id="outline-container-org1a2294d" class="outline-4"> <div id="outline-container-org7f4b52d" class="outline-4">
<h4 id="org1a2294d"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4> <h4 id="org7f4b52d"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
<div class="outline-text-4" id="text-1-3-3"> <div class="outline-text-4" id="text-1-3-3">
<p> <p>
Now, we read the molecular geometry. It is stored in normal format Now, we read the molecular geometry. It is stored in normal format
@ -616,8 +616,8 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
</div> </div>
</div> </div>
<div id="outline-container-orga306c53" class="outline-3"> <div id="outline-container-org323271f" class="outline-3">
<h3 id="orga306c53"><span class="section-number-3">1.4</span> Basis set and AOs</h3> <h3 id="org323271f"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
<div class="outline-text-3" id="text-1-4"> <div class="outline-text-3" id="text-1-4">
<p> <p>
In this section we read the atomic basis set and atomic orbitals. In this section we read the atomic basis set and atomic orbitals.
@ -643,8 +643,8 @@ In this section we read the atomic basis set and atomic orbitals.
</div> </div>
</div> </div>
<div id="outline-container-org6a3810b" class="outline-4"> <div id="outline-container-org7b522b0" class="outline-4">
<h4 id="org6a3810b"><span class="section-number-4">1.4.1</span> Basis set type</h4> <h4 id="org7b522b0"><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="outline-text-4" id="text-1-4-1">
<div class="org-src-container"> <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 <pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">MAX_STR_LEN</span> 1024
@ -675,8 +675,8 @@ In this section we read the atomic basis set and atomic orbitals.
</div> </div>
</div> </div>
<div id="outline-container-orgb5a03f6" class="outline-4"> <div id="outline-container-org3114252" class="outline-4">
<h4 id="orgb5a03f6"><span class="section-number-4">1.4.2</span> Number of shells</h4> <h4 id="org3114252"><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="outline-text-4" id="text-1-4-2">
<div class="org-src-container"> <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; <pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_num</span> = 0L;
@ -700,8 +700,8 @@ rc = qmckl_set_ao_basis_shell_num(context, shell_num);
</div> </div>
</div> </div>
<div id="outline-container-org573d7e1" class="outline-4"> <div id="outline-container-orgce6fc0e" class="outline-4">
<h4 id="org573d7e1"><span class="section-number-4">1.4.3</span> Number of primitives</h4> <h4 id="orgce6fc0e"><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="outline-text-4" id="text-1-4-3">
<div class="org-src-container"> <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; <pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">prim_num</span> = 0L;
@ -725,8 +725,8 @@ rc = qmckl_set_ao_basis_prim_num(context, prim_num);
</div> </div>
</div> </div>
<div id="outline-container-orgf31c375" class="outline-4"> <div id="outline-container-org9d37534" class="outline-4">
<h4 id="orgf31c375"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4> <h4 id="org9d37534"><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="outline-text-4" id="text-1-4-4">
<div class="org-src-container"> <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; <pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span> = 0LL;
@ -750,8 +750,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
</div> </div>
</div> </div>
<div id="outline-container-orga5be5a4" class="outline-4"> <div id="outline-container-orgde302ef" class="outline-4">
<h4 id="orga5be5a4"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4> <h4 id="orgde302ef"><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="outline-text-4" id="text-1-4-5">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c">{ <pre class="src src-c">{
@ -790,8 +790,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
</div> </div>
</div> </div>
<div id="outline-container-org9bc456e" class="outline-4"> <div id="outline-container-org74a3d26" class="outline-4">
<h4 id="org9bc456e"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4> <h4 id="org74a3d26"><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="outline-text-4" id="text-1-4-6">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c">{ <pre class="src src-c">{
@ -830,8 +830,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
</div> </div>
</div> </div>
<div id="outline-container-orgf650a49" class="outline-4"> <div id="outline-container-orge883d83" class="outline-4">
<h4 id="orgf650a49"><span class="section-number-4">1.4.7</span> Angular momentum</h4> <h4 id="orge883d83"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
<div class="outline-text-4" id="text-1-4-7"> <div class="outline-text-4" id="text-1-4-7">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c">{ <pre class="src src-c">{
@ -870,8 +870,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
</div> </div>
</div> </div>
<div id="outline-container-org9ea3cd6" class="outline-4"> <div id="outline-container-orge9b6e8c" class="outline-4">
<h4 id="org9ea3cd6"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4> <h4 id="orge9b6e8c"><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="outline-text-4" id="text-1-4-8">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c">{ <pre class="src src-c">{
@ -910,8 +910,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
</div> </div>
</div> </div>
<div id="outline-container-org41f0ecb" class="outline-4"> <div id="outline-container-orgc68b818" class="outline-4">
<h4 id="org41f0ecb"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4> <h4 id="orgc68b818"><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="outline-text-4" id="text-1-4-9">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c">{ <pre class="src src-c">{
@ -950,8 +950,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
</div> </div>
</div> </div>
<div id="outline-container-org8f4f624" class="outline-4"> <div id="outline-container-orga8c1594" class="outline-4">
<h4 id="org8f4f624"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4> <h4 id="orga8c1594"><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="outline-text-4" id="text-1-4-10">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c">{ <pre class="src src-c">{
@ -990,8 +990,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
</div> </div>
</div> </div>
<div id="outline-container-orga680fd3" class="outline-4"> <div id="outline-container-orgb80c6ce" class="outline-4">
<h4 id="orga680fd3"><span class="section-number-4">1.4.11</span> Exponents</h4> <h4 id="orgb80c6ce"><span class="section-number-4">1.4.11</span> Exponents</h4>
<div class="outline-text-4" id="text-1-4-11"> <div class="outline-text-4" id="text-1-4-11">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c">{ <pre class="src src-c">{
@ -1030,8 +1030,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
</div> </div>
</div> </div>
<div id="outline-container-orgbdd2485" class="outline-4"> <div id="outline-container-orgf6faa0f" class="outline-4">
<h4 id="orgbdd2485"><span class="section-number-4">1.4.12</span> Coefficients</h4> <h4 id="orgf6faa0f"><span class="section-number-4">1.4.12</span> Coefficients</h4>
<div class="outline-text-4" id="text-1-4-12"> <div class="outline-text-4" id="text-1-4-12">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c">{ <pre class="src src-c">{
@ -1070,8 +1070,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
</div> </div>
</div> </div>
<div id="outline-container-orgc7673c9" class="outline-4"> <div id="outline-container-orgc20ad54" class="outline-4">
<h4 id="orgc7673c9"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4> <h4 id="orgc20ad54"><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="outline-text-4" id="text-1-4-13">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c">{ <pre class="src src-c">{
@ -1120,8 +1120,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
</div> </div>
</div> </div>
<div id="outline-container-orge288b11" class="outline-3"> <div id="outline-container-orgefcbdb3" class="outline-3">
<h3 id="orge288b11"><span class="section-number-3">1.5</span> Molecular orbitals</h3> <h3 id="orgefcbdb3"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
<div class="outline-text-3" id="text-1-5"> <div class="outline-text-3" id="text-1-5">
<p> <p>
In this section we read the MO coefficients. In this section we read the MO coefficients.
@ -1147,8 +1147,8 @@ In this section we read the MO coefficients.
</div> </div>
</div> </div>
<div id="outline-container-org012821f" class="outline-4"> <div id="outline-container-org339b1c1" class="outline-4">
<h4 id="org012821f"><span class="section-number-4">1.5.1</span> Number of MOs</h4> <h4 id="org339b1c1"><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="outline-text-4" id="text-1-5-1">
<div class="org-src-container"> <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; <pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span> = 0L;
@ -1171,8 +1171,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
</div> </div>
</div> </div>
<div id="outline-container-org867a0a4" class="outline-4"> <div id="outline-container-org15aac00" class="outline-4">
<h4 id="org867a0a4"><span class="section-number-4">1.5.2</span> MO coefficients</h4> <h4 id="org15aac00"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
<div class="outline-text-4" id="text-1-5-2"> <div class="outline-text-4" id="text-1-5-2">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c">{ <pre class="src src-c">{
@ -1221,12 +1221,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
</div> </div>
</div> </div>
<div id="outline-container-org4fd947a" class="outline-3"> <div id="outline-container-org50d3165" class="outline-3">
<h3 id="org4fd947a"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3> <h3 id="org50d3165"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
</div> </div>
</div> </div>
<div id="outline-container-org2492696" class="outline-2"> <div id="outline-container-org8d856a5" class="outline-2">
<h2 id="org2492696"><span class="section-number-2">2</span> Read everything</h2> <h2 id="org8d856a5"><span class="section-number-2">2</span> Read everything</h2>
<div class="outline-text-2" id="text-2"> <div class="outline-text-2" id="text-2">
<div class="org-src-container"> <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>); <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>);
@ -1307,8 +1307,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
</div> </div>
</div> </div>
<div id="outline-container-org33af64c" class="outline-2"> <div id="outline-container-orgb9e74ad" class="outline-2">
<h2 id="org33af64c"><span class="section-number-2">3</span> Test</h2> <h2 id="orgb9e74ad"><span class="section-number-2">3</span> Test</h2>
<div class="outline-text-2" id="text-3"> <div class="outline-text-2" id="text-3">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO <pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO
@ -1339,8 +1339,8 @@ rc = qmckl_trexio_read(context, fname);
</div> </div>
</div> </div>
<div id="outline-container-org41c5960" class="outline-4"> <div id="outline-container-org3717e92" class="outline-4">
<h4 id="org41c5960"><span class="section-number-4">3.0.1</span> Electrons</h4> <h4 id="org3717e92"><span class="section-number-4">3.0.1</span> Electrons</h4>
<div class="outline-text-4" id="text-3-0-1"> <div class="outline-text-4" id="text-3-0-1">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c">printf(<span style="color: #8b2252;">"Electrons\n"</span>); <pre class="src src-c">printf(<span style="color: #8b2252;">"Electrons\n"</span>);
@ -1358,8 +1358,8 @@ rc = qmckl_get_electron_down_num(context, &amp;dn_num);
</div> </div>
</div> </div>
<div id="outline-container-org333895a" class="outline-4"> <div id="outline-container-orgc3be8e3" class="outline-4">
<h4 id="org333895a"><span class="section-number-4">3.0.2</span> Nuclei</h4> <h4 id="orgc3be8e3"><span class="section-number-4">3.0.2</span> Nuclei</h4>
<div class="outline-text-4" id="text-3-0-2"> <div class="outline-text-4" id="text-3-0-2">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c">printf(<span style="color: #8b2252;">"Nuclei\n"</span>); <pre class="src src-c">printf(<span style="color: #8b2252;">"Nuclei\n"</span>);
@ -1399,8 +1399,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
</div> </div>
</div> </div>
<div id="outline-container-org3c4dd59" class="outline-4"> <div id="outline-container-org7c219bd" class="outline-4">
<h4 id="org3c4dd59"><span class="section-number-4">3.0.3</span> Atomic basis</h4> <h4 id="org7c219bd"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
<div class="outline-text-4" id="text-3-0-3"> <div class="outline-text-4" id="text-3-0-3">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c">printf(<span style="color: #8b2252;">"Atomic basis\n"</span>); <pre class="src src-c">printf(<span style="color: #8b2252;">"Atomic basis\n"</span>);
@ -1508,8 +1508,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
</div> </div>
</div> </div>
<div id="outline-container-org44aa685" class="outline-4"> <div id="outline-container-org69309d4" class="outline-4">
<h4 id="org44aa685"><span class="section-number-4">3.0.4</span> MO Basis</h4> <h4 id="org69309d4"><span class="section-number-4">3.0.4</span> MO Basis</h4>
<div class="outline-text-4" id="text-3-0-4"> <div class="outline-text-4" id="text-3-0-4">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>); <pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
@ -1537,7 +1537,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
</div> </div>
<div id="postamble" class="status"> <div id="postamble" class="status">
<p class="author">Author: TREX CoE</p> <p class="author">Author: TREX CoE</p>
<p class="date">Created: 2021-10-14 Thu 19:59</p> <p class="date">Created: 2021-10-17 Sun 15:59</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p> <p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div> </div>
</body> </body>

36
qmckl_utils.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en"> <html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head> <head>
<!-- 2021-10-14 Thu 19:59 --> <!-- 2021-10-17 Sun 15:59 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" /> <meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" /> <meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Utility functions</title> <title>Utility functions</title>
@ -333,13 +333,13 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2> <h2>Table of Contents</h2>
<div id="text-table-of-contents"> <div id="text-table-of-contents">
<ul> <ul>
<li><a href="#org35da3c1">1. Matrix operations</a> <li><a href="#orgae05443">1. Matrix operations</a>
<ul> <ul>
<li><a href="#org41622e0">1.1. <code>qmckl_transpose</code></a> <li><a href="#orga810f77">1.1. <code>qmckl_transpose</code></a>
<ul> <ul>
<li><a href="#org1d57426">1.1.1. Requirements</a></li> <li><a href="#orgd16f9ef">1.1.1. Requirements</a></li>
<li><a href="#org665f14c">1.1.2. C header</a></li> <li><a href="#org555eddf">1.1.2. C header</a></li>
<li><a href="#orgf9a2552">1.1.3. Source</a></li> <li><a href="#org7231e8a">1.1.3. Source</a></li>
</ul> </ul>
</li> </li>
</ul> </ul>
@ -348,18 +348,18 @@ for the JavaScript code in this tag.
</div> </div>
</div> </div>
<div id="outline-container-org35da3c1" class="outline-2"> <div id="outline-container-orgae05443" class="outline-2">
<h2 id="org35da3c1"><span class="section-number-2">1</span> Matrix operations</h2> <h2 id="orgae05443"><span class="section-number-2">1</span> Matrix operations</h2>
<div class="outline-text-2" id="text-1"> <div class="outline-text-2" id="text-1">
</div> </div>
<div id="outline-container-org41622e0" class="outline-3"> <div id="outline-container-orga810f77" class="outline-3">
<h3 id="org41622e0"><span class="section-number-3">1.1</span> <code>qmckl_transpose</code></h3> <h3 id="orga810f77"><span class="section-number-3">1.1</span> <code>qmckl_transpose</code></h3>
<div class="outline-text-3" id="text-1-1"> <div class="outline-text-3" id="text-1-1">
<p> <p>
Transposes a matrix: \(B_{ji} = A_{ij}\) Transposes a matrix: \(B_{ji} = A_{ij}\)
</p> </p>
<table id="org34e25f9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides"> <table id="org4439c39" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup> <colgroup>
@ -424,8 +424,8 @@ Transposes a matrix: \(B_{ji} = A_{ij}\)
</table> </table>
</div> </div>
<div id="outline-container-org1d57426" class="outline-4"> <div id="outline-container-orgd16f9ef" class="outline-4">
<h4 id="org1d57426"><span class="section-number-4">1.1.1</span> Requirements</h4> <h4 id="orgd16f9ef"><span class="section-number-4">1.1.1</span> Requirements</h4>
<div class="outline-text-4" id="text-1-1-1"> <div class="outline-text-4" id="text-1-1-1">
<ul class="org-ul"> <ul class="org-ul">
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li> <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> </div>
<div id="outline-container-org665f14c" class="outline-4"> <div id="outline-container-org555eddf" class="outline-4">
<h4 id="org665f14c"><span class="section-number-4">1.1.2</span> C header</h4> <h4 id="org555eddf"><span class="section-number-4">1.1.2</span> C header</h4>
<div class="outline-text-4" id="text-1-1-2"> <div class="outline-text-4" id="text-1-1-2">
<div class="org-src-container"> <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> ( <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> </div>
<div id="outline-container-orgf9a2552" class="outline-4"> <div id="outline-container-org7231e8a" class="outline-4">
<h4 id="orgf9a2552"><span class="section-number-4">1.1.3</span> Source</h4> <h4 id="org7231e8a"><span class="section-number-4">1.1.3</span> Source</h4>
<div class="outline-text-4" id="text-1-1-3"> <div class="outline-text-4" id="text-1-1-3">
<div class="org-src-container"> <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;">&amp;</span> <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;">&amp;</span>
@ -516,7 +516,7 @@ Transposes a matrix: \(B_{ji} = A_{ij}\)
</div> </div>
<div id="postamble" class="status"> <div id="postamble" class="status">
<p class="author">Author: TREX CoE</p> <p class="author">Author: TREX CoE</p>
<p class="date">Created: 2021-10-14 Thu 19:59</p> <p class="date">Created: 2021-10-17 Sun 15:59</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p> <p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div> </div>
</body> </body>

54
qmckl_verificarlo.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en"> <html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head> <head>
<!-- 2021-10-14 Thu 19:59 --> <!-- 2021-10-17 Sun 15:59 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" /> <meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" /> <meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Verificarlo CI</title> <title>Verificarlo CI</title>
@ -311,22 +311,22 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2> <h2>Table of Contents</h2>
<div id="text-table-of-contents"> <div id="text-table-of-contents">
<ul> <ul>
<li><a href="#org0c16d0b">1. Verificarlo probes</a> <li><a href="#org16dea1d">1. Verificarlo probes</a>
<ul> <ul>
<li><a href="#org01e2321">1.1. Automatically initialize the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li> <li><a href="#orgef17a32">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
<li><a href="#orgd024a99">1.2. Standard probe, without check</a></li> <li><a href="#org8d4ca2a">1.2. Standard probe, without check</a></li>
<li><a href="#org57bd3ac">1.3. Probe with absolute check</a></li> <li><a href="#orgf0d8be4">1.3. Probe with absolute check</a></li>
<li><a href="#orgf2f24c3">1.4. Probe with relative check</a></li> <li><a href="#org00dcf31">1.4. Probe with relative check</a></li>
<li><a href="#org8b3db28">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li> <li><a href="#org81c0f15">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
</ul> </ul>
</li> </li>
<li><a href="#org004bf99">2. Fortran wrappers</a></li> <li><a href="#org298d7d0">2. Fortran wrappers</a></li>
</ul> </ul>
</div> </div>
</div> </div>
<div id="outline-container-org0c16d0b" class="outline-2"> <div id="outline-container-org16dea1d" class="outline-2">
<h2 id="org0c16d0b"><span class="section-number-2">1</span> Verificarlo probes</h2> <h2 id="org16dea1d"><span class="section-number-2">1</span> Verificarlo probes</h2>
<div class="outline-text-2" id="text-1"> <div class="outline-text-2" id="text-1">
<p> <p>
This file contains utility functions to enable the Verificarlo This file contains utility functions to enable the Verificarlo
@ -377,8 +377,8 @@ To learn more about Verificarlo CI :
</div> </div>
<div id="outline-container-org01e2321" class="outline-3"> <div id="outline-container-orgef17a32" class="outline-3">
<h3 id="org01e2321"><span class="section-number-3">1.1</span> Automatically initialize the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</h3> <h3 id="orgef17a32"><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="outline-text-3" id="text-1-1">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> VFC_CI <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> </div>
<div id="outline-container-orgd024a99" class="outline-3"> <div id="outline-container-org8d4ca2a" class="outline-3">
<h3 id="orgd024a99"><span class="section-number-3">1.2</span> Standard probe, without check</h3> <h3 id="org8d4ca2a"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
<div class="outline-text-3" id="text-1-2"> <div class="outline-text-3" id="text-1-2">
<ul class="org-ul"> <ul class="org-ul">
<li>if <code>VFC_CI</code> is defined, place a standard probe</li> <li>if <code>VFC_CI</code> is defined, place a standard probe</li>
@ -434,13 +434,13 @@ if <code>VFC_CI</code> is undefined, return <code>false</code> (no error)
</div> </div>
</div> </div>
<div id="outline-container-org57bd3ac" class="outline-3"> <div id="outline-container-orgf0d8be4" class="outline-3">
<h3 id="org57bd3ac"><span class="section-number-3">1.3</span> Probe with absolute check</h3> <h3 id="orgf0d8be4"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
<div class="outline-text-3" id="text-1-3"> <div class="outline-text-3" id="text-1-3">
<ul class="org-ul"> <ul class="org-ul">
<li>if VFC<sub>CI</sub> is defined, place a probe with an absolute check</li> <li>if <code>VFC_CI</code> is defined, place a probe with an absolute check</li>
<li><p> <li><p>
if VFC<sub>CI</sub> is undefined, perform an absolute check based on target value if <code>VFC_CI</code> is undefined, perform an absolute check based on target value
and accuracy and accuracy
</p> </p>
@ -475,13 +475,13 @@ and accuracy
</div> </div>
</div> </div>
<div id="outline-container-orgf2f24c3" class="outline-3"> <div id="outline-container-org00dcf31" class="outline-3">
<h3 id="orgf2f24c3"><span class="section-number-3">1.4</span> Probe with relative check</h3> <h3 id="org00dcf31"><span class="section-number-3">1.4</span> Probe with relative check</h3>
<div class="outline-text-3" id="text-1-4"> <div class="outline-text-3" id="text-1-4">
<ul class="org-ul"> <ul class="org-ul">
<li>if VFC<sub>CI</sub> is defined, place a probe with a relative check</li> <li>if <code>VFC_CI</code> is defined, place a probe with a relative check</li>
<li><p> <li><p>
if VFC<sub>CI</sub> is undefined, perform a relative check based on target value if <code>VFC_CI</code> is undefined, perform a relative check based on target value
and accuracy and accuracy
</p> </p>
@ -516,8 +516,8 @@ and accuracy
</div> </div>
</div> </div>
<div id="outline-container-org8b3db28" class="outline-3"> <div id="outline-container-org81c0f15" class="outline-3">
<h3 id="org8b3db28"><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> <h3 id="org81c0f15"><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="outline-text-3" id="text-1-5">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> VFC_CI <pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> VFC_CI
@ -538,8 +538,8 @@ and accuracy
</div> </div>
</div> </div>
<div id="outline-container-org004bf99" class="outline-2"> <div id="outline-container-org298d7d0" class="outline-2">
<h2 id="org004bf99"><span class="section-number-2">2</span> Fortran wrappers</h2> <h2 id="org298d7d0"><span class="section-number-2">2</span> Fortran wrappers</h2>
<div class="outline-text-2" id="text-2"> <div class="outline-text-2" id="text-2">
<div class="org-src-container"> <div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>( <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>
<div id="postamble" class="status"> <div id="postamble" class="status">
<p class="author">Author: TREX CoE</p> <p class="author">Author: TREX CoE</p>
<p class="date">Created: 2021-10-14 Thu 19:59</p> <p class="date">Created: 2021-10-17 Sun 15:59</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p> <p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div> </div>
</body> </body>