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@ec7201783f 🚀

Browse Source
This commit is contained in:
scemama 2022-05-10 17:27:17 +00:00
parent 21272022db
commit 5a94cf7649
21 changed files with 2074 additions and 1241 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">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2022-05-10 Tue 13:51 -->
<!-- 2022-05-10 Tue 17:27 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>QMCkl source code documentation</title>
@ -361,7 +361,7 @@ and bug reports should be submitted at
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX CoE</p>
<p class="date">Created: 2022-05-10 Tue 13:51</p>
<p class="date">Created: 2022-05-10 Tue 17:27</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

18
examples.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2022-05-10 Tue 13:51 -->
<!-- 2022-05-10 Tue 17:26 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Code examples</title>
@ -311,14 +311,14 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#orga0af7a1">1. Checking errors</a></li>
<li><a href="#org179b04d">2. Computing an atomic orbital on a grid</a></li>
<li><a href="#orgb527338">1. Checking errors</a></li>
<li><a href="#org33d8087">2. Computing an atomic orbital on a grid</a></li>
</ul>
</div>
</div>
<div id="outline-container-orga0af7a1" class="outline-2">
<h2 id="orga0af7a1"><span class="section-number-2">1</span> Checking errors</h2>
<div id="outline-container-orgb527338" class="outline-2">
<h2 id="orgb527338"><span class="section-number-2">1</span> Checking errors</h2>
<div class="outline-text-2" id="text-1">
<p>
All QMCkl functions return an error code. A convenient way to handle
@ -327,7 +327,7 @@ error in text format and exits the program.
</p>
<div class="org-src-container">
<pre class="src src-f90" id="orgbfaf5f8"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
<pre class="src src-f90" id="org8b59717"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
<span style="color: #228b22;">integer</span>(qmckl_exit_code), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rc</span>
@ -345,8 +345,8 @@ error in text format and exits the program.
</div>
</div>
<div id="outline-container-org179b04d" class="outline-2">
<h2 id="org179b04d"><span class="section-number-2">2</span> Computing an atomic orbital on a grid</h2>
<div id="outline-container-org33d8087" class="outline-2">
<h2 id="org33d8087"><span class="section-number-2">2</span> Computing an atomic orbital on a grid</h2>
<div class="outline-text-2" id="text-2">
<p>
The following program, in Fortran, computes the values of an atomic
@ -564,7 +564,7 @@ We finally print the value of the AO:
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX CoE</p>
<p class="date">Created: 2022-05-10 Tue 13:51</p>
<p class="date">Created: 2022-05-10 Tue 17:26</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

118
qmckl.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2022-05-10 Tue 13:51 -->
<!-- 2022-05-10 Tue 17:27 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Introduction</title>
@ -333,36 +333,36 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#org15e31db">1. Installing QMCkl</a>
<li><a href="#org1d01db9">1. Installing QMCkl</a>
<ul>
<li><a href="#orgea3b818">1.1. Installing from the released tarball (for end users)</a></li>
<li><a href="#org148d00b">1.2. Installing from the source repository (for developers)</a></li>
<li><a href="#org8708825">1.1. Installing from the released tarball (for end users)</a></li>
<li><a href="#org8182e0c">1.2. Installing from the source repository (for developers)</a></li>
</ul>
</li>
<li><a href="#org6057c89">2. Using QMCkl</a></li>
<li><a href="#org2fb203c">3. Developing in QMCkl</a>
<li><a href="#orgee2e099">2. Using QMCkl</a></li>
<li><a href="#org1c420d4">3. Developing in QMCkl</a>
<ul>
<li><a href="#orgc50a1b1">3.1. Literate programming</a></li>
<li><a href="#org4cb77bb">3.2. Source code editing</a></li>
<li><a href="#org1f3cfbc">3.3. Choice of the programming language</a></li>
<li><a href="#org091f2c9">3.4. Coding rules</a></li>
<li><a href="#orgb7ddbd5">3.5. Design of the library</a></li>
<li><a href="#orgd63c16d">3.6. Naming conventions</a></li>
<li><a href="#org0cc919c">3.7. Application programming interface</a></li>
<li><a href="#org0258e4d">3.8. Global state</a></li>
<li><a href="#org94170ce">3.9. Headers</a></li>
<li><a href="#orgea9ff26">3.10. Low-level functions</a></li>
<li><a href="#orgaf631ad">3.11. High-level functions</a></li>
<li><a href="#org1b021e6">3.12. Numerical precision</a></li>
<li><a href="#org42b4c6a">3.13. Algorithms</a></li>
<li><a href="#orgca5342a">3.1. Literate programming</a></li>
<li><a href="#org5e45ad1">3.2. Source code editing</a></li>
<li><a href="#org55492c9">3.3. Choice of the programming language</a></li>
<li><a href="#orgcfad171">3.4. Coding rules</a></li>
<li><a href="#org5f55218">3.5. Design of the library</a></li>
<li><a href="#orgbab6ec4">3.6. Naming conventions</a></li>
<li><a href="#org294f1e8">3.7. Application programming interface</a></li>
<li><a href="#org52a757e">3.8. Global state</a></li>
<li><a href="#orgb168b0b">3.9. Headers</a></li>
<li><a href="#org41d75cf">3.10. Low-level functions</a></li>
<li><a href="#orgf9d7a23">3.11. High-level functions</a></li>
<li><a href="#org57b3f05">3.12. Numerical precision</a></li>
<li><a href="#org74464ab">3.13. Algorithms</a></li>
</ul>
</li>
</ul>
</div>
</div>
<div id="outline-container-org15e31db" class="outline-2">
<h2 id="org15e31db"><span class="section-number-2">1</span> Installing QMCkl</h2>
<div id="outline-container-org1d01db9" class="outline-2">
<h2 id="org1d01db9"><span class="section-number-2">1</span> Installing QMCkl</h2>
<div class="outline-text-2" id="text-1">
<p>
The latest version fo QMCkl can be downloaded
@ -371,8 +371,8 @@ The latest version fo QMCkl can be downloaded
</p>
</div>
<div id="outline-container-orgea3b818" class="outline-3">
<h3 id="orgea3b818"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
<div id="outline-container-org8708825" class="outline-3">
<h3 id="org8708825"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
<div class="outline-text-3" id="text-1-1">
<p>
QMCkl is built with GNU Autotools, so the usual
@ -387,8 +387,8 @@ options are defined using <code>CFLAGS</code> and <code>FCFLAGS</code>.
</div>
</div>
<div id="outline-container-org148d00b" class="outline-3">
<h3 id="org148d00b"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
<div id="outline-container-org8182e0c" class="outline-3">
<h3 id="org8182e0c"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
<div class="outline-text-3" id="text-1-2">
<p>
To compile from the source repository, additional dependencies are
@ -409,8 +409,8 @@ to be executed first.
</div>
</div>
<div id="outline-container-org6057c89" class="outline-2">
<h2 id="org6057c89"><span class="section-number-2">2</span> Using QMCkl</h2>
<div id="outline-container-orgee2e099" class="outline-2">
<h2 id="orgee2e099"><span class="section-number-2">2</span> Using QMCkl</h2>
<div class="outline-text-2" id="text-2">
<p>
The <code>qmckl.h</code> header file installed in the <code>${prefix}/include</code> directory
@ -439,12 +439,12 @@ Both files are located in the <code>include/</code> directory.
</div>
</div>
<div id="outline-container-org2fb203c" class="outline-2">
<h2 id="org2fb203c"><span class="section-number-2">3</span> Developing in QMCkl</h2>
<div id="outline-container-org1c420d4" class="outline-2">
<h2 id="org1c420d4"><span class="section-number-2">3</span> Developing in QMCkl</h2>
<div class="outline-text-2" id="text-3">
</div>
<div id="outline-container-orgc50a1b1" class="outline-3">
<h3 id="orgc50a1b1"><span class="section-number-3">3.1</span> Literate programming</h3>
<div id="outline-container-orgca5342a" class="outline-3">
<h3 id="orgca5342a"><span class="section-number-3">3.1</span> Literate programming</h3>
<div class="outline-text-3" id="text-3-1">
<p>
In a traditional source code, most of the lines of source files of a program
@ -494,8 +494,8 @@ tarball contains the generated source code.
</div>
</div>
<div id="outline-container-org4cb77bb" class="outline-3">
<h3 id="org4cb77bb"><span class="section-number-3">3.2</span> Source code editing</h3>
<div id="outline-container-org5e45ad1" class="outline-3">
<h3 id="org5e45ad1"><span class="section-number-3">3.2</span> Source code editing</h3>
<div class="outline-text-3" id="text-3-2">
<p>
For a tutorial on literate programming with org-mode, follow <a href="http://www.howardism.org/Technical/Emacs/literate-programming-tutorial.html">this link</a>.
@ -526,8 +526,8 @@ org-mode.
</div>
</div>
<div id="outline-container-org1f3cfbc" class="outline-3">
<h3 id="org1f3cfbc"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
<div id="outline-container-org55492c9" class="outline-3">
<h3 id="org55492c9"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
<div class="outline-text-3" id="text-3-3">
<p>
Most of the codes of the <a href="https://trex-coe.eu">TREX CoE</a> are written in Fortran with some
@ -591,8 +591,8 @@ For more guidelines on using Fortran to generate a C interface, see
</div>
</div>
<div id="outline-container-org091f2c9" class="outline-3">
<h3 id="org091f2c9"><span class="section-number-3">3.4</span> Coding rules</h3>
<div id="outline-container-orgcfad171" class="outline-3">
<h3 id="orgcfad171"><span class="section-number-3">3.4</span> Coding rules</h3>
<div class="outline-text-3" id="text-3-4">
<p>
The authors should follow the recommendations of the C99
@ -612,8 +612,8 @@ make cppcheck ; cat cppcheck.out
</div>
</div>
<div id="outline-container-orgb7ddbd5" class="outline-3">
<h3 id="orgb7ddbd5"><span class="section-number-3">3.5</span> Design of the library</h3>
<div id="outline-container-org5f55218" class="outline-3">
<h3 id="org5f55218"><span class="section-number-3">3.5</span> Design of the library</h3>
<div class="outline-text-3" id="text-3-5">
<p>
The proposed API should allow the library to: deal with memory transfers
@ -624,8 +624,8 @@ functions (see below).
</div>
</div>
<div id="outline-container-orgd63c16d" class="outline-3">
<h3 id="orgd63c16d"><span class="section-number-3">3.6</span> Naming conventions</h3>
<div id="outline-container-orgbab6ec4" class="outline-3">
<h3 id="orgbab6ec4"><span class="section-number-3">3.6</span> Naming conventions</h3>
<div class="outline-text-3" id="text-3-6">
<p>
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
@ -646,8 +646,8 @@ form is allowed.
</div>
</div>
<div id="outline-container-org0cc919c" class="outline-3">
<h3 id="org0cc919c"><span class="section-number-3">3.7</span> Application programming interface</h3>
<div id="outline-container-org294f1e8" class="outline-3">
<h3 id="org294f1e8"><span class="section-number-3">3.7</span> Application programming interface</h3>
<div class="outline-text-3" id="text-3-7">
<p>
In the C language, the number of bits used by the integer types can change
@ -679,15 +679,15 @@ bindings in other languages in other repositories.
</div>
</div>
<div id="outline-container-org0258e4d" class="outline-3">
<h3 id="org0258e4d"><span class="section-number-3">3.8</span> Global state</h3>
<div id="outline-container-org52a757e" class="outline-3">
<h3 id="org52a757e"><span class="section-number-3">3.8</span> Global state</h3>
<div class="outline-text-3" id="text-3-8">
<p>
Global variables should be avoided in the library, because it is
possible that one single program needs to use multiple instances
of the library. To solve this problem we propose to use a pointer
to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
<code>qmckl_context_create</code> function. The <a id="org9269a56">=context=</a> contains the global
<code>qmckl_context_create</code> function. The <a id="org3d8684c">=context=</a> contains the global
state of the library, and is used as the first argument of many
QMCkl functions.
</p>
@ -701,8 +701,8 @@ the state is done by setters and getters, prefixed by
</div>
</div>
<div id="outline-container-org94170ce" class="outline-3">
<h3 id="org94170ce"><span class="section-number-3">3.9</span> Headers</h3>
<div id="outline-container-orgb168b0b" class="outline-3">
<h3 id="orgb168b0b"><span class="section-number-3">3.9</span> Headers</h3>
<div class="outline-text-3" id="text-3-9">
<p>
A single <code>qmckl.h</code> header to be distributed by the library
@ -790,8 +790,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
</div>
</div>
<div id="outline-container-orgea9ff26" class="outline-3">
<h3 id="orgea9ff26"><span class="section-number-3">3.10</span> Low-level functions</h3>
<div id="outline-container-org41d75cf" class="outline-3">
<h3 id="org41d75cf"><span class="section-number-3">3.10</span> Low-level functions</h3>
<div class="outline-text-3" id="text-3-10">
<p>
Low-level functions are very simple functions which are leaves of
@ -800,14 +800,14 @@ the function call tree (they don't call any other QMCkl function).
<p>
These functions are <i>pure</i>, and unaware of the QMCkl
<a href="#org9269a56"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
<a href="#org3d8684c"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
if they need temporary memory it should be provided in input.
</p>
</div>
</div>
<div id="outline-container-orgaf631ad" class="outline-3">
<h3 id="orgaf631ad"><span class="section-number-3">3.11</span> High-level functions</h3>
<div id="outline-container-orgf9d7a23" class="outline-3">
<h3 id="orgf9d7a23"><span class="section-number-3">3.11</span> High-level functions</h3>
<div class="outline-text-3" id="text-3-11">
<p>
High-level functions are at the top of the function call tree.
@ -819,8 +819,8 @@ temporary storage, to simplify the use of accelerators.
</div>
</div>
<div id="outline-container-org1b021e6" class="outline-3">
<h3 id="org1b021e6"><span class="section-number-3">3.12</span> Numerical precision</h3>
<div id="outline-container-org57b3f05" class="outline-3">
<h3 id="org57b3f05"><span class="section-number-3">3.12</span> Numerical precision</h3>
<div class="outline-text-3" id="text-3-12">
<p>
The minimal number of bits of precision required for a function
@ -828,7 +828,7 @@ should be given as an input of low-level computational
functions. This input will be used to define the values of the
different thresholds that might be used to avoid computing
unnecessary noise. High-level functions will use the precision
specified in the <a href="#org9269a56"><code>context</code></a> variable.
specified in the <a href="#org3d8684c"><code>context</code></a> variable.
</p>
<p>
@ -896,8 +896,8 @@ following points :
</div>
</div>
<div id="outline-container-org42b4c6a" class="outline-3">
<h3 id="org42b4c6a"><span class="section-number-3">3.13</span> Algorithms</h3>
<div id="outline-container-org74464ab" class="outline-3">
<h3 id="org74464ab"><span class="section-number-3">3.13</span> Algorithms</h3>
<div class="outline-text-3" id="text-3-13">
<p>
Reducing the scaling of an algorithm usually implies also reducing
@ -913,7 +913,7 @@ implemented adapted to different problem sizes.
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX CoE</p>
<p class="date">Created: 2022-05-10 Tue 13:51</p>
<p class="date">Created: 2022-05-10 Tue 17:27</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

693
qmckl_ao.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2022-05-10 Tue 13:51 -->
<!-- 2022-05-10 Tue 17:27 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Atomic Orbitals</title>
@ -333,60 +333,71 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#org66deac1">1. Introduction</a></li>
<li><a href="#org4c16f44">2. Context</a>
<li><a href="#org8342688">1. Introduction</a></li>
<li><a href="#org3cca4c4">2. Context</a>
<ul>
<li><a href="#org73acfc6">2.1. Constant data</a>
<li><a href="#orgecd24e7">2.1. Constant data</a>
<ul>
<li><a href="#org2fc9e5b">2.1.1. Initialization functions</a>
<li><a href="#org2330209">2.1.1. Initialization functions</a>
<ul>
<li><a href="#org6029603">2.1.1.1. C interface</a></li>
<li><a href="#orge9d1f07">2.1.1.2. Fortran interface</a></li>
<li><a href="#org7ecfcca">2.1.1.1. C interface</a></li>
<li><a href="#org55fa11c">2.1.1.2. Fortran interface</a></li>
</ul>
</li>
<li><a href="#org4b26332">2.1.2. Access functions</a>
<li><a href="#org9065530">2.1.2. Access functions</a>
<ul>
<li><a href="#org46acd31">2.1.2.1. C interface</a></li>
<li><a href="#org0039828">2.1.2.2. Fortran interface</a></li>
<li><a href="#org9d45eed">2.1.2.1. C interface</a></li>
<li><a href="#orgef22fbb">2.1.2.2. Fortran interface</a></li>
</ul>
</li>
</ul>
</li>
<li><a href="#org1d76afb">2.2. Computed data</a>
<li><a href="#org93d162a">2.2. Computed data</a>
<ul>
<li><a href="#org71a6ca9">2.2.1. After initialization</a></li>
<li><a href="#org3e20c68">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
<li><a href="#orgb6d9884">2.2.3. Access functions</a></li>
<li><a href="#org55fd023">2.2.1. After initialization</a></li>
<li><a href="#org8d13781">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
<li><a href="#org3b4f11f">2.2.3. Access functions</a></li>
</ul>
</li>
</ul>
</li>
<li><a href="#orgb37b945">3. Radial part</a>
<li><a href="#org0744b4b">3. Radial part</a>
<ul>
<li><a href="#orga9b6ed8">3.1. General functions for Gaussian basis functions</a></li>
<li><a href="#org7310d32">3.2. Computation of primitives</a></li>
<li><a href="#org43a0891">3.3. Computation of shells</a></li>
<li><a href="#org31fecca">3.1. General functions for Gaussian basis functions</a></li>
<li><a href="#org9c82135">3.2. Computation of primitives</a></li>
<li><a href="#org0c094e9">3.3. Computation of shells</a></li>
</ul>
</li>
<li><a href="#org1bc433e">4. Polynomial part</a>
<li><a href="#orgac01b82">4. Polynomial part</a>
<ul>
<li><a href="#org2a46ad3">4.1. General functions for Powers of \(x-X_i\)</a></li>
<li><a href="#org0fe7dfd">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
<li><a href="#org115c18a">4.1. General functions for Powers of \(x-X_i\)</a></li>
<li><a href="#org9a819e4">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
</ul>
</li>
<li><a href="#org65b64ec">5. Combining radial and polynomial parts</a>
<li><a href="#orga57a92f">5. Combining radial and polynomial parts</a>
<ul>
<li><a href="#orgd38fd05">5.1. Unoptimized version</a></li>
<li><a href="#org020e7b4">5.2. HPC version</a></li>
<li><a href="#org07da5c3">5.3. Interfaces</a></li>
<li><a href="#org7ceb63a">5.1. Values only</a>
<ul>
<li><a href="#orge36daa1">5.1.1. Unoptimized version</a></li>
<li><a href="#org081a71c">5.1.2. HPC version</a></li>
<li><a href="#orgf0a60cd">5.1.3. Interfaces</a></li>
</ul>
</li>
<li><a href="#org2305401">5.2. Value, gradients, Laplacian</a>
<ul>
<li><a href="#orgfcd607b">5.2.1. Unoptimized version</a></li>
<li><a href="#org6eb9707">5.2.2. HPC version</a></li>
<li><a href="#org54a9039">5.2.3. Interfaces</a></li>
</ul>
</li>
</ul>
</li>
</ul>
</div>
</div>
<div id="outline-container-org66deac1" class="outline-2">
<h2 id="org66deac1"><span class="section-number-2">1</span> Introduction</h2>
<div id="outline-container-org8342688" class="outline-2">
<h2 id="org8342688"><span class="section-number-2">1</span> Introduction</h2>
<div class="outline-text-2" id="text-1">
<p>
The atomic basis set is defined as a list of shells. Each shell \(s\) is
@ -439,19 +450,19 @@ gradients and Laplacian of the atomic basis functions.
</div>
</div>
<div id="outline-container-org4c16f44" class="outline-2">
<h2 id="org4c16f44"><span class="section-number-2">2</span> Context</h2>
<div id="outline-container-org3cca4c4" class="outline-2">
<h2 id="org3cca4c4"><span class="section-number-2">2</span> Context</h2>
<div class="outline-text-2" id="text-2">
</div>
<div id="outline-container-org73acfc6" class="outline-3">
<h3 id="org73acfc6"><span class="section-number-3">2.1</span> Constant data</h3>
<div id="outline-container-orgecd24e7" class="outline-3">
<h3 id="orgecd24e7"><span class="section-number-3">2.1</span> Constant data</h3>
<div class="outline-text-3" id="text-2-1">
<p>
The following arrays are stored in the context, and need to be set
when initializing the library:
</p>
<table id="org3b961e3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org0a42fed" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -625,7 +636,7 @@ calling the functions:
</p>
<div class="org-src-container">
<pre class="src src-C" id="orgbdcc4ef"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
<pre class="src src-C" id="org9a56103"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
<span style="color: #a020f0;">const</span> $type_of_V$ $V$);
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_$V$</span> ( <span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
@ -662,7 +673,7 @@ For array variables, use the rule:
</p>
<div class="org-src-container">
<pre class="src src-C" id="org878ccfb"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
<pre class="src src-C" id="org4af85a3"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
<span style="color: #a020f0;">const</span> $type_of_V$ $V$,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
@ -700,17 +711,17 @@ For array variables, use the rule:
</div>
</div>
<div id="outline-container-org2fc9e5b" class="outline-4">
<h4 id="org2fc9e5b"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
<div id="outline-container-org2330209" class="outline-4">
<h4 id="org2330209"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
<div class="outline-text-4" id="text-2-1-1">
<p>
<code>size_max</code> is the dimension of the input array, which should be
equal of larger than the value given in the table of section <a href="#org4c16f44">2</a>.
equal of larger than the value given in the table of section <a href="#org3cca4c4">2</a>.
</p>
</div>
<div id="outline-container-org6029603" class="outline-5">
<h5 id="org6029603"><span class="section-number-5">2.1.1.1</span> C interface</h5>
<div id="outline-container-org7ecfcca" class="outline-5">
<h5 id="org7ecfcca"><span class="section-number-5">2.1.1.1</span> C interface</h5>
<div class="outline-text-5" id="text-2-1-1-1">
<p>
To set the basis set, all the following functions need to be
@ -834,8 +845,8 @@ called.
</div>
</div>
<div id="outline-container-orge9d1f07" class="outline-5">
<h5 id="orge9d1f07"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
<div id="outline-container-org55fa11c" class="outline-5">
<h5 id="org55fa11c"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
<div class="outline-text-5" id="text-2-1-1-2">
<div class="org-src-container">
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
@ -1018,17 +1029,17 @@ called.
</div>
</div>
<div id="outline-container-org4b26332" class="outline-4">
<h4 id="org4b26332"><span class="section-number-4">2.1.2</span> Access functions</h4>
<div id="outline-container-org9065530" class="outline-4">
<h4 id="org9065530"><span class="section-number-4">2.1.2</span> Access functions</h4>
<div class="outline-text-4" id="text-2-1-2">
<p>
<code>size_max</code> is the dimension of the input array, which should be
equal of larger than the value given in the table of section <a href="#org4c16f44">2</a>.
equal of larger than the value given in the table of section <a href="#org3cca4c4">2</a>.
</p>
</div>
<div id="outline-container-org46acd31" class="outline-5">
<h5 id="org46acd31"><span class="section-number-5">2.1.2.1</span> C interface</h5>
<div id="outline-container-org9d45eed" class="outline-5">
<h5 id="org9d45eed"><span class="section-number-5">2.1.2.1</span> C interface</h5>
<div class="outline-text-5" id="text-2-1-2-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
@ -1150,8 +1161,8 @@ function returns <code>true</code>.
</div>
</div>
<div id="outline-container-org0039828" class="outline-5">
<h5 id="org0039828"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
<div id="outline-container-orgef22fbb" class="outline-5">
<h5 id="orgef22fbb"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
<div class="outline-text-5" id="text-2-1-2-2">
<div class="org-src-container">
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
@ -1335,8 +1346,8 @@ function returns <code>true</code>.
</div>
</div>
<div id="outline-container-org1d76afb" class="outline-3">
<h3 id="org1d76afb"><span class="section-number-3">2.2</span> Computed data</h3>
<div id="outline-container-org93d162a" class="outline-3">
<h3 id="org93d162a"><span class="section-number-3">2.2</span> Computed data</h3>
<div class="outline-text-3" id="text-2-2">
<p>
The following data is computed as described in the next sections:
@ -1387,7 +1398,7 @@ The following data is computed as described in the next sections:
<tr>
<td class="org-left"><code>ao_vgl</code></td>
<td class="org-left"><code>double[point_num][5][ao_num]</code></td>
<td class="org-left">Value, gradients, Laplacian of the primitives at current positions</td>
<td class="org-left">Value, gradients, Laplacian of the AOs at current positions</td>
</tr>
<tr>
@ -1395,12 +1406,24 @@ The following data is computed as described in the next sections:
<td class="org-left"><code>uint64_t</code></td>
<td class="org-left">Last modification date of Value, gradients, Laplacian of the AOs at current positions</td>
</tr>
<tr>
<td class="org-left"><code>ao_value</code></td>
<td class="org-left"><code>double[point_num][ao_num]</code></td>
<td class="org-left">Values of the the AOs at current positions</td>
</tr>
<tr>
<td class="org-left"><code>ao_value_date</code></td>
<td class="org-left"><code>uint64_t</code></td>
<td class="org-left">Last modification date of the values of the AOs at current positions</td>
</tr>
</tbody>
</table>
</div>
<div id="outline-container-org71a6ca9" class="outline-4">
<h4 id="org71a6ca9"><span class="section-number-4">2.2.1</span> After initialization</h4>
<div id="outline-container-org55fd023" class="outline-4">
<h4 id="org55fd023"><span class="section-number-4">2.2.1</span> After initialization</h4>
<div class="outline-text-4" id="text-2-2-1">
<p>
When the basis set is completely entered, extra data structures may be
@ -1414,8 +1437,8 @@ the context.
</div>
</div>
<div id="outline-container-org3e20c68" class="outline-4">
<h4 id="org3e20c68"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
<div id="outline-container-org8d13781" class="outline-4">
<h4 id="org8d13781"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
<div class="outline-text-4" id="text-2-2-2">
<p>
For faster access, we provide extra arrays for the shell information as:
@ -1445,8 +1468,8 @@ which is a matrix-vector product.
</div>
</div>
<div id="outline-container-orgb6d9884" class="outline-4">
<h4 id="orgb6d9884"><span class="section-number-4">2.2.3</span> Access functions</h4>
<div id="outline-container-org3b4f11f" class="outline-4">
<h4 id="org3b4f11f"><span class="section-number-4">2.2.3</span> Access functions</h4>
<div class="outline-text-4" id="text-2-2-3">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
@ -1459,7 +1482,7 @@ which is a matrix-vector product.
<p>
Returns the array of values, gradients an Laplacian of primitive
basis functions evaluated at the current coordinates.
See section <a href="#org7310d32">3.2</a>.
See section <a href="#org9c82135">3.2</a>.
</p>
<div class="org-src-container">
@ -1472,7 +1495,7 @@ See section <a href="#org7310d32">3.2</a>.
<p>
Returns the array of values, gradients an Laplacian of contracted shells
evaluated at the current coordinates. See section <a href="#org43a0891">3.3</a>.
evaluated at the current coordinates. See section <a href="#org0c094e9">3.3</a>.
</p>
<div class="org-src-container">
@ -1486,11 +1509,11 @@ evaluated at the current coordinates. See section <a href="#org43a0891">3.3</a>.
<p>
Returns the array of values, gradients an Laplacian of the atomic orbitals
evaluated at the current coordinates.
See section <a href="#org65b64ec">5</a>.
See section <a href="#orga57a92f">5</a>.
</p>
<p>
Uses the give array to compute the VGL.
Uses the given array to compute the VGL.
</p>
<div class="org-src-container">
@ -1500,17 +1523,42 @@ Uses the give array to compute the VGL.
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
</pre>
</div>
<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_ao_value</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_value</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
</pre>
</div>
<p>
Returns the array of values of the atomic orbitals evaluated at
the current coordinates. See section <a href="#orga57a92f">5</a>.
</p>
<p>
Uses the given array to compute the value.
</p>
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
<span style="color: #0000ff;">qmckl_get_ao_basis_ao_value_inplace</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_value</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
</pre>
</div>
</div>
</div>
</div>
</div>
<div id="outline-container-orgb37b945" class="outline-2">
<h2 id="orgb37b945"><span class="section-number-2">3</span> Radial part</h2>
<div id="outline-container-org0744b4b" class="outline-2">
<h2 id="org0744b4b"><span class="section-number-2">3</span> Radial part</h2>
<div class="outline-text-2" id="text-3">
</div>
<div id="outline-container-orga9b6ed8" class="outline-3">
<h3 id="orga9b6ed8"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
<div id="outline-container-org31fecca" class="outline-3">
<h3 id="org31fecca"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
<div class="outline-text-3" id="text-3-1">
<p>
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
@ -1681,10 +1729,10 @@ Requirements:
</div>
</div>
<div id="outline-container-org7310d32" class="outline-3">
<h3 id="org7310d32"><span class="section-number-3">3.2</span> Computation of primitives</h3>
<div id="outline-container-org9c82135" class="outline-3">
<h3 id="org9c82135"><span class="section-number-3">3.2</span> Computation of primitives</h3>
<div class="outline-text-3" id="text-3-2">
<table id="orgfa0d74b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org1440d2b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1843,10 +1891,10 @@ Requirements:
</div>
</div>
<div id="outline-container-org43a0891" class="outline-3">
<h3 id="org43a0891"><span class="section-number-3">3.3</span> Computation of shells</h3>
<div id="outline-container-org0c094e9" class="outline-3">
<h3 id="org0c094e9"><span class="section-number-3">3.3</span> Computation of shells</h3>
<div class="outline-text-3" id="text-3-3">
<table id="org98ade98" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org3298945" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -2098,8 +2146,8 @@ Requirements:
</div>
</div>
<div id="outline-container-org1bc433e" class="outline-2">
<h2 id="org1bc433e"><span class="section-number-2">4</span> Polynomial part</h2>
<div id="outline-container-orgac01b82" class="outline-2">
<h2 id="orgac01b82"><span class="section-number-2">4</span> Polynomial part</h2>
<div class="outline-text-2" id="text-4">
<p>
Going from the atomic basis set to AOs implies a systematic
@ -2119,8 +2167,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
\end{eqnarray}
</div>
<div id="outline-container-org2a46ad3" class="outline-3">
<h3 id="org2a46ad3"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
<div id="outline-container-org115c18a" class="outline-3">
<h3 id="org115c18a"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
<div class="outline-text-3" id="text-4-1">
<p>
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
@ -2132,7 +2180,7 @@ the \(n\) points:
\[ P_{ik} = X_i^k \]
</p>
<table id="orgbd70bfd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orge893578" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -2270,8 +2318,8 @@ Requirements:
</div>
</div>
<div id="outline-container-org0fe7dfd" class="outline-3">
<h3 id="org0fe7dfd"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
<div id="outline-container-org9a819e4" class="outline-3">
<h3 id="org9a819e4"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
<div class="outline-text-3" id="text-4-2">
<p>
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
@ -2316,7 +2364,7 @@ Laplacians at a given point in space, of all polynomials with an
angular momentum up to <code>lmax</code>.
</p>
<table id="orgc909c27" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgda0a878" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -3080,15 +3128,472 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
</div>
</div>
<div id="outline-container-org65b64ec" class="outline-2">
<h2 id="org65b64ec"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
<div id="outline-container-orga57a92f" class="outline-2">
<h2 id="orga57a92f"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
<div class="outline-text-2" id="text-5">
</div>
<div id="outline-container-orgd38fd05" class="outline-3">
<h3 id="orgd38fd05"><span class="section-number-3">5.1</span> Unoptimized version</h3>
<div id="outline-container-org7ceb63a" class="outline-3">
<h3 id="org7ceb63a"><span class="section-number-3">5.1</span> Values only</h3>
<div class="outline-text-3" id="text-5-1">
<table id="org5b44dd3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
</div>
<div id="outline-container-orge36daa1" class="outline-4">
<h4 id="orge36daa1"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
<div class="outline-text-4" id="text-5-1-1">
<table id="orge464d0c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
<col class="org-left" />
<col class="org-left" />
<col class="org-left" />
<col class="org-left" />
</colgroup>
<thead>
<tr>
<th scope="col" class="org-left">Variable</th>
<th scope="col" class="org-left">Type</th>
<th scope="col" class="org-left">In/Out</th>
<th scope="col" class="org-left">Description</th>
</tr>
</thead>
<tbody>
<tr>
<td class="org-left"><code>context</code></td>
<td class="org-left"><code>qmckl_context</code></td>
<td class="org-left">in</td>
<td class="org-left">Global state</td>
</tr>
<tr>
<td class="org-left"><code>ao_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of AOs</td>
</tr>
<tr>
<td class="org-left"><code>shell_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of shells</td>
</tr>
<tr>
<td class="org-left"><code>point_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of points</td>
</tr>
<tr>
<td class="org-left"><code>nucl_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of nuclei</td>
</tr>
<tr>
<td class="org-left"><code>coord</code></td>
<td class="org-left"><code>double[3][point_num]</code></td>
<td class="org-left">in</td>
<td class="org-left">Coordinates</td>
</tr>
<tr>
<td class="org-left"><code>nucl_coord</code></td>
<td class="org-left"><code>double[3][nucl_num]</code></td>
<td class="org-left">in</td>
<td class="org-left">Nuclear coordinates</td>
</tr>
<tr>
<td class="org-left"><code>nucleus_index</code></td>
<td class="org-left"><code>int64_t[nucl_num]</code></td>
<td class="org-left">in</td>
<td class="org-left">Index of the 1st shell of each nucleus</td>
</tr>
<tr>
<td class="org-left"><code>nucleus_shell_num</code></td>
<td class="org-left"><code>int64_t[nucl_num]</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of shells per nucleus</td>
</tr>
<tr>
<td class="org-left"><code>nucleus_range</code></td>
<td class="org-left"><code>double[nucl_num]</code></td>
<td class="org-left">in</td>
<td class="org-left">Range beyond which all is zero</td>
</tr>
<tr>
<td class="org-left"><code>nucleus_max_ang_mom</code></td>
<td class="org-left"><code>int32_t[nucl_num]</code></td>
<td class="org-left">in</td>
<td class="org-left">Maximum angular momentum per nucleus</td>
</tr>
<tr>
<td class="org-left"><code>shell_ang_mom</code></td>
<td class="org-left"><code>int32_t[shell_num]</code></td>
<td class="org-left">in</td>
<td class="org-left">Angular momentum of each shell</td>
</tr>
<tr>
<td class="org-left"><code>ao_factor</code></td>
<td class="org-left"><code>double[ao_num]</code></td>
<td class="org-left">in</td>
<td class="org-left">Normalization factor of the AOs</td>
</tr>
<tr>
<td class="org-left"><code>shell_vgl</code></td>
<td class="org-left"><code>double[point_num][5][shell_num]</code></td>
<td class="org-left">in</td>
<td class="org-left">Value, gradients and Laplacian of the shells</td>
</tr>
<tr>
<td class="org-left"><code>ao_value</code></td>
<td class="org-left"><code>double[point_num][ao_num]</code></td>
<td class="org-left">out</td>
<td class="org-left">Values of the AOs</td>
</tr>
</tbody>
</table>
<div class="org-src-container">
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_compute_ao_value_doc_f(context, </span><span style="color: #a020f0;">&amp;</span>
ao_num, shell_num, point_num, nucl_num, <span style="color: #a020f0;">&amp;</span>
coord, nucl_coord, nucleus_index, nucleus_shell_num, <span style="color: #a020f0;">&amp;</span>
nucleus_range, nucleus_max_ang_mom, shell_ang_mom, <span style="color: #a020f0;">&amp;</span>
ao_factor, shell_vgl, ao_value) <span style="color: #a020f0;">&amp;</span>
<span style="color: #a020f0;">result</span>(info)
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
<span style="color: #228b22;">integer</span>(qmckl_context), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ao_num</span>
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> shell_num</span>
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> point_num</span>
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucl_num</span>
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coord(point_num,3)</span>
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucl_coord(nucl_num,3)</span>
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucleus_index(nucl_num)</span>
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucleus_shell_num(nucl_num)</span>
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucleus_range(nucl_num)</span>
<span style="color: #228b22;">integer</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucleus_max_ang_mom(nucl_num)</span>
<span style="color: #228b22;">integer</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> shell_ang_mom(shell_num)</span>
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ao_factor(ao_num)</span>
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> shell_vgl(shell_num,5,point_num)</span>
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> ao_value(ao_num,point_num)</span>
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> e_coord(3), n_coord(3)</span>
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> n_poly</span>
<span style="color: #228b22;">integer</span> ::<span style="color: #a0522d;"> l, il, k</span>
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> ipoint, inucl, ishell</span>
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> ishell_start, ishell_end</span>
<span style="color: #228b22;">integer</span> ::<span style="color: #a0522d;"> lstart(0:20)</span>
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> x, y, z, r2</span>
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> cutoff</span>
<span style="color: #228b22;">integer</span>, <span style="color: #a020f0;">external</span> ::<span style="color: #a0522d;"> qmckl_ao_polynomial_vgl_doc_f</span>
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> poly_vgl(:,:)</span>
<span style="color: #228b22;">integer</span> , <span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> powers(:,:), ao_index(:)</span>
<span style="color: #a020f0;">allocate</span>(poly_vgl(5,ao_num), powers(3,ao_num), ao_index(ao_num))
! <span style="color: #b22222;">Pre-computed data</span>
<span style="color: #a020f0;">do</span> l=0,20
lstart(l) = l*(l+1)*(l+2)/6 +1
<span style="color: #a020f0;">end do</span>
k=1
<span style="color: #a020f0;">do</span> inucl=1,nucl_num
ishell_start = nucleus_index(inucl) + 1
ishell_end = nucleus_index(inucl) + nucleus_shell_num(inucl)
<span style="color: #a020f0;">do</span> ishell = ishell_start, ishell_end
l = shell_ang_mom(ishell)
ao_index(ishell) = k
k = k + lstart(l+1) - lstart(l)
<span style="color: #a020f0;">end do</span>
<span style="color: #a020f0;">end do</span>
info = QMCKL_SUCCESS
! <span style="color: #b22222;">Don't compute polynomials when the radial part is zero.</span>
cutoff = -dlog(1.d-12)
<span style="color: #a020f0;">do</span> ipoint = 1, point_num
e_coord(1) = coord(ipoint,1)
e_coord(2) = coord(ipoint,2)
e_coord(3) = coord(ipoint,3)
<span style="color: #a020f0;">do</span> inucl=1,nucl_num
n_coord(1) = nucl_coord(inucl,1)
n_coord(2) = nucl_coord(inucl,2)
n_coord(3) = nucl_coord(inucl,3)
! <span style="color: #b22222;">Test if the point is in the range of the nucleus</span>
x = e_coord(1) - n_coord(1)
y = e_coord(2) - n_coord(2)
z = e_coord(3) - n_coord(3)
r2 = x*x + y*y + z*z
<span style="color: #a020f0;">if</span> (r2 &gt; cutoff*nucleus_range(inucl)) <span style="color: #a020f0;">then</span>
<span style="color: #a020f0;">cycle</span>
<span style="color: #a020f0;">end if</span>
! <span style="color: #b22222;">Compute polynomials</span>
info = qmckl_ao_polynomial_vgl_doc_f(context, e_coord, n_coord, <span style="color: #a020f0;">&amp;</span>
nucleus_max_ang_mom(inucl), n_poly, powers, 3_8, <span style="color: #a020f0;">&amp;</span>
poly_vgl, 5_8)
! <span style="color: #b22222;">Loop over shells</span>
ishell_start = nucleus_index(inucl) + 1
ishell_end = nucleus_index(inucl) + nucleus_shell_num(inucl)
<span style="color: #a020f0;">do</span> ishell = ishell_start, ishell_end
k = ao_index(ishell)
l = shell_ang_mom(ishell)
<span style="color: #a020f0;">do</span> il = lstart(l), lstart(l+1)-1
! <span style="color: #b22222;">Value</span>
ao_value(k,ipoint) = <span style="color: #a020f0;">&amp;</span>
poly_vgl(1,il) * shell_vgl(ishell,1,ipoint) * ao_factor(k)
k = k+1
<span style="color: #a020f0;">end do</span>
<span style="color: #a020f0;">end do</span>
<span style="color: #a020f0;">end do</span>
<span style="color: #a020f0;">end do</span>
<span style="color: #a020f0;">deallocate</span>(poly_vgl, powers)
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_ao_value_doc_f</span>
</pre>
</div>
</div>
</div>
<div id="outline-container-org081a71c" class="outline-4">
<h4 id="org081a71c"><span class="section-number-4">5.1.2</span> HPC version</h4>
<div class="outline-text-4" id="text-5-1-2">
<table id="orgac7836b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
<col class="org-left" />
<col class="org-left" />
<col class="org-left" />
<col class="org-left" />
</colgroup>
<thead>
<tr>
<th scope="col" class="org-left">Variable</th>
<th scope="col" class="org-left">Type</th>
<th scope="col" class="org-left">In/Out</th>
<th scope="col" class="org-left">Description</th>
</tr>
</thead>
<tbody>
<tr>
<td class="org-left"><code>context</code></td>
<td class="org-left"><code>qmckl_context</code></td>
<td class="org-left">in</td>
<td class="org-left">Global state</td>
</tr>
<tr>
<td class="org-left"><code>ao_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of AOs</td>
</tr>
<tr>
<td class="org-left"><code>shell_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of shells</td>
</tr>
<tr>
<td class="org-left"><code>prim_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of primitives</td>
</tr>
<tr>
<td class="org-left"><code>point_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of points</td>
</tr>
<tr>
<td class="org-left"><code>nucl_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of nuclei</td>
</tr>
<tr>
<td class="org-left"><code>coord</code></td>
<td class="org-left"><code>double[3][point_num]</code></td>
<td class="org-left">in</td>
<td class="org-left">Coordinates</td>
</tr>
<tr>
<td class="org-left"><code>nucl_coord</code></td>
<td class="org-left"><code>double[3][nucl_num]</code></td>
<td class="org-left">in</td>
<td class="org-left">Nuclear coordinates</td>
</tr>
<tr>
<td class="org-left"><code>nucleus_index</code></td>
<td class="org-left"><code>int64_t[nucl_num]</code></td>
<td class="org-left">in</td>
<td class="org-left">Index of the 1st shell of each nucleus</td>
</tr>
<tr>
<td class="org-left"><code>nucleus_shell_num</code></td>
<td class="org-left"><code>int64_t[nucl_num]</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of shells per nucleus</td>
</tr>
<tr>
<td class="org-left"><code>nucleus_range</code></td>
<td class="org-left"><code>double[nucl_num]</code></td>
<td class="org-left">in</td>
<td class="org-left">Range beyond which all is zero</td>
</tr>
<tr>
<td class="org-left"><code>nucleus_max_ang_mom</code></td>
<td class="org-left"><code>int32_t[nucl_num]</code></td>
<td class="org-left">in</td>
<td class="org-left">Maximum angular momentum per nucleus</td>
</tr>
<tr>
<td class="org-left"><code>shell_ang_mom</code></td>
<td class="org-left"><code>int32_t[shell_num]</code></td>
<td class="org-left">in</td>
<td class="org-left">Angular momentum of each shell</td>
</tr>
<tr>
<td class="org-left"><code>shell_prim_index</code></td>
<td class="org-left"><code>int64_t[shell_num]</code></td>
<td class="org-left">in</td>
<td class="org-left">Index of the 1st primitive of each shell</td>
</tr>
<tr>
<td class="org-left"><code>shell_prim_num</code></td>
<td class="org-left"><code>int64_t[shell_num]</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of primitives per shell</td>
</tr>
<tr>
<td class="org-left"><code>ao_factor</code></td>
<td class="org-left"><code>double[ao_num]</code></td>
<td class="org-left">in</td>
<td class="org-left">Normalization factor of the AOs</td>
</tr>
<tr>
<td class="org-left"><code>ao_expo</code></td>
<td class="org-left"><code>double[prim_num]</code></td>
<td class="org-left">in</td>
<td class="org-left">Value, gradients and Laplacian of the shells</td>
</tr>
<tr>
<td class="org-left"><code>coef_normalized</code></td>
<td class="org-left"><code>double[prim_num]</code></td>
<td class="org-left">in</td>
<td class="org-left">Value, gradients and Laplacian of the shells</td>
</tr>
<tr>
<td class="org-left"><code>ao_value</code></td>
<td class="org-left"><code>double[point_num][ao_num]</code></td>
<td class="org-left">out</td>
<td class="org-left">Values of the AOs</td>
</tr>
</tbody>
</table>
</div>
</div>
<div id="outline-container-orgf0a60cd" class="outline-4">
<h4 id="orgf0a60cd"><span class="section-number-4">5.1.3</span> Interfaces</h4>
<div class="outline-text-4" id="text-5-1-3">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_value_doc</span> (
<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;">int64_t</span> <span style="color: #a0522d;">ao_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">point_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucl_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coord</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucl_coord</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">nucleus_index</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">nucleus_shell_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucleus_range</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span>* <span style="color: #a0522d;">nucleus_max_ang_mom</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span>* <span style="color: #a0522d;">shell_ang_mom</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_factor</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">shell_vgl</span>,
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ao_value</span> );
</pre>
</div>
<div class="org-src-container">
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_value_hpc_gaussian</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;">int64_t</span> <span style="color: #a0522d;">ao_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span>* <span style="color: #a0522d;">prim_num_per_nucleus</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">point_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucl_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coord</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucl_coord</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">nucleus_index</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">nucleus_shell_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucleus_range</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span>* <span style="color: #a0522d;">nucleus_max_ang_mom</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span>* <span style="color: #a0522d;">shell_ang_mom</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_factor</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_matrix</span> <span style="color: #a0522d;">expo_per_nucleus</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_tensor</span> <span style="color: #a0522d;">coef_per_nucleus</span>,
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ao_value</span> );
<span style="color: #483d8b;">#endif</span>
</pre>
</div>
</div>
</div>
</div>
<div id="outline-container-org2305401" class="outline-3">
<h3 id="org2305401"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
<div class="outline-text-3" id="text-5-2">
</div>
<div id="outline-container-orgfcd607b" class="outline-4">
<h4 id="orgfcd607b"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
<div class="outline-text-4" id="text-5-2-1">
<table id="org3bf4a73" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -3353,10 +3858,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
</div>
</div>
<div id="outline-container-org020e7b4" class="outline-3">
<h3 id="org020e7b4"><span class="section-number-3">5.2</span> HPC version</h3>
<div class="outline-text-3" id="text-5-2">
<table id="org1091bd2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<div id="outline-container-org6eb9707" class="outline-4">
<h4 id="org6eb9707"><span class="section-number-4">5.2.2</span> HPC version</h4>
<div class="outline-text-4" id="text-5-2-2">
<table id="org61d99a5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -3515,9 +4020,9 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
</div>
<div id="outline-container-org07da5c3" class="outline-3">
<h3 id="org07da5c3"><span class="section-number-3">5.3</span> Interfaces</h3>
<div class="outline-text-3" id="text-5-3">
<div id="outline-container-org54a9039" class="outline-4">
<h4 id="org54a9039"><span class="section-number-4">5.2.3</span> Interfaces</h4>
<div class="outline-text-4" id="text-5-2-3">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span> (
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
@ -3537,6 +4042,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ao_vgl</span> );
</pre>
</div>
<div class="org-src-container">
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_hpc_gaussian</span> (
@ -3564,9 +4070,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
</div>
</div>
</div>
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX CoE</p>
<p class="date">Created: 2022-05-10 Tue 13:51</p>
<p class="date">Created: 2022-05-10 Tue 17:27</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

150
qmckl_blas.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2022-05-10 Tue 13:51 -->
<!-- 2022-05-10 Tue 17:26 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>BLAS functions</title>
@ -333,48 +333,48 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#orgecc0a3a">-</a></li>
<li><a href="#orgdd6d4ad">1. Data types</a>
<li><a href="#org59b0dfb">-</a></li>
<li><a href="#org970eb81">1. Data types</a>
<ul>
<li><a href="#org0f9894a">1.1. Vector</a></li>
<li><a href="#org37be0c7">1.2. Matrix</a></li>
<li><a href="#org1821dc3">1.3. Tensor</a></li>
<li><a href="#orga7043e6">1.4. Reshaping</a>
<li><a href="#orgaff7d3c">1.1. Vector</a></li>
<li><a href="#org198b7e1">1.2. Matrix</a></li>
<li><a href="#org616edbf">1.3. Tensor</a></li>
<li><a href="#orgc024e3d">1.4. Reshaping</a>
<ul>
<li><a href="#orgd32815f">1.4.1. Vector -&gt; Matrix</a></li>
<li><a href="#org4f9f8ae">1.4.2. Vector -&gt; Tensor</a></li>
<li><a href="#orga21a087">1.4.3. Matrix -&gt; Vector</a></li>
<li><a href="#org0ac52fb">1.4.4. Matrix -&gt; Tensor</a></li>
<li><a href="#orga05dfc2">1.4.5. Tensor -&gt; Vector</a></li>
<li><a href="#org16a29f3">1.4.6. Tensor -&gt; Matrix</a></li>
<li><a href="#org662fa77">1.4.1. Vector -&gt; Matrix</a></li>
<li><a href="#orgda97293">1.4.2. Vector -&gt; Tensor</a></li>
<li><a href="#org8551a93">1.4.3. Matrix -&gt; Vector</a></li>
<li><a href="#org619c774">1.4.4. Matrix -&gt; Tensor</a></li>
<li><a href="#org9e0e233">1.4.5. Tensor -&gt; Vector</a></li>
<li><a href="#org663bb0f">1.4.6. Tensor -&gt; Matrix</a></li>
</ul>
</li>
<li><a href="#org694e1b6">1.5. Access macros</a></li>
<li><a href="#org7b6d8ef">1.6. Set all elements</a>
<li><a href="#orgeb2e2e8">1.5. Access macros</a></li>
<li><a href="#orge375aa4">1.6. Set all elements</a>
<ul>
<li><a href="#org5104a57">1.6.1. Vector</a></li>
<li><a href="#orge54463c">1.6.2. Matrix</a></li>
<li><a href="#orgb4f5de1">1.6.3. Tensor</a></li>
<li><a href="#org1495634">1.6.1. Vector</a></li>
<li><a href="#orgaa9326a">1.6.2. Matrix</a></li>
<li><a href="#orga2dc930">1.6.3. Tensor</a></li>
</ul>
</li>
<li><a href="#orgf487203">1.7. Copy to/from to <code>double*</code></a></li>
<li><a href="#org43c6932">1.7. Copy to/from to <code>double*</code></a></li>
</ul>
</li>
<li><a href="#org8915c3d">2. Matrix operations</a>
<li><a href="#orgb22503a">2. Matrix operations</a>
<ul>
<li><a href="#org26e4739">2.1. <code>qmckl_dgemm</code></a></li>
<li><a href="#orge0f704f">2.2. <code>qmckl_matmul</code></a></li>
<li><a href="#orgb53518e">2.3. <code>qmckl_adjugate</code></a></li>
<li><a href="#org57dfe88">2.4. <code>qmckl_transpose</code></a></li>
<li><a href="#orgec308ae">2.1. <code>qmckl_dgemm</code></a></li>
<li><a href="#org71c396c">2.2. <code>qmckl_matmul</code></a></li>
<li><a href="#org1e66772">2.3. <code>qmckl_adjugate</code></a></li>
<li><a href="#org6033ce1">2.4. <code>qmckl_transpose</code></a></li>
</ul>
</li>
</ul>
</div>
</div>
<div id="outline-container-orgecc0a3a" class="outline-2">
<h2 id="orgecc0a3a">-</h2>
<div class="outline-text-2" id="text-orgecc0a3a">
<div id="outline-container-org59b0dfb" class="outline-2">
<h2 id="org59b0dfb">-</h2>
<div class="outline-text-2" id="text-org59b0dfb">
<p>
Basic linear algebra data types and operations are described in this file.
The data types are private, so that HPC implementations can use
@ -388,12 +388,12 @@ are not intended to be passed to external codes.
</div>
</div>
<div id="outline-container-orgdd6d4ad" class="outline-2">
<h2 id="orgdd6d4ad"><span class="section-number-2">1</span> Data types</h2>
<div id="outline-container-org970eb81" class="outline-2">
<h2 id="org970eb81"><span class="section-number-2">1</span> Data types</h2>
<div class="outline-text-2" id="text-1">
</div>
<div id="outline-container-org0f9894a" class="outline-3">
<h3 id="org0f9894a"><span class="section-number-3">1.1</span> Vector</h3>
<div id="outline-container-orgaff7d3c" class="outline-3">
<h3 id="orgaff7d3c"><span class="section-number-3">1.1</span> Vector</h3>
<div class="outline-text-3" id="text-1-1">
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
@ -447,8 +447,8 @@ Allocates a new vector. If the allocation failed the size is zero.
</div>
</div>
<div id="outline-container-org37be0c7" class="outline-3">
<h3 id="org37be0c7"><span class="section-number-3">1.2</span> Matrix</h3>
<div id="outline-container-org198b7e1" class="outline-3">
<h3 id="org198b7e1"><span class="section-number-3">1.2</span> Matrix</h3>
<div class="outline-text-3" id="text-1-2">
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
@ -508,8 +508,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
</div>
</div>
<div id="outline-container-org1821dc3" class="outline-3">
<h3 id="org1821dc3"><span class="section-number-3">1.3</span> Tensor</h3>
<div id="outline-container-org616edbf" class="outline-3">
<h3 id="org616edbf"><span class="section-number-3">1.3</span> Tensor</h3>
<div class="outline-text-3" id="text-1-3">
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
@ -576,16 +576,16 @@ is zero.
</div>
</div>
<div id="outline-container-orga7043e6" class="outline-3">
<h3 id="orga7043e6"><span class="section-number-3">1.4</span> Reshaping</h3>
<div id="outline-container-orgc024e3d" class="outline-3">
<h3 id="orgc024e3d"><span class="section-number-3">1.4</span> Reshaping</h3>
<div class="outline-text-3" id="text-1-4">
<p>
Reshaping occurs in-place and the pointer to the data is copied.
</p>
</div>
<div id="outline-container-orgd32815f" class="outline-4">
<h4 id="orgd32815f"><span class="section-number-4">1.4.1</span> Vector -&gt; Matrix</h4>
<div id="outline-container-org662fa77" class="outline-4">
<h4 id="org662fa77"><span class="section-number-4">1.4.1</span> Vector -&gt; Matrix</h4>
<div class="outline-text-4" id="text-1-4-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
@ -601,8 +601,8 @@ Reshapes a vector into a matrix.
</div>
</div>
<div id="outline-container-org4f9f8ae" class="outline-4">
<h4 id="org4f9f8ae"><span class="section-number-4">1.4.2</span> Vector -&gt; Tensor</h4>
<div id="outline-container-orgda97293" class="outline-4">
<h4 id="orgda97293"><span class="section-number-4">1.4.2</span> Vector -&gt; Tensor</h4>
<div class="outline-text-4" id="text-1-4-2">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
@ -618,8 +618,8 @@ Reshapes a vector into a tensor.
</div>
</div>
<div id="outline-container-orga21a087" class="outline-4">
<h4 id="orga21a087"><span class="section-number-4">1.4.3</span> Matrix -&gt; Vector</h4>
<div id="outline-container-org8551a93" class="outline-4">
<h4 id="org8551a93"><span class="section-number-4">1.4.3</span> Matrix -&gt; Vector</h4>
<div class="outline-text-4" id="text-1-4-3">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
@ -633,8 +633,8 @@ Reshapes a matrix into a vector.
</div>
</div>
<div id="outline-container-org0ac52fb" class="outline-4">
<h4 id="org0ac52fb"><span class="section-number-4">1.4.4</span> Matrix -&gt; Tensor</h4>
<div id="outline-container-org619c774" class="outline-4">
<h4 id="org619c774"><span class="section-number-4">1.4.4</span> Matrix -&gt; Tensor</h4>
<div class="outline-text-4" id="text-1-4-4">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
@ -650,8 +650,8 @@ Reshapes a matrix into a tensor.
</div>
</div>
<div id="outline-container-orga05dfc2" class="outline-4">
<h4 id="orga05dfc2"><span class="section-number-4">1.4.5</span> Tensor -&gt; Vector</h4>
<div id="outline-container-org9e0e233" class="outline-4">
<h4 id="org9e0e233"><span class="section-number-4">1.4.5</span> Tensor -&gt; Vector</h4>
<div class="outline-text-4" id="text-1-4-5">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
@ -665,8 +665,8 @@ Reshapes a tensor into a vector.
</div>
</div>
<div id="outline-container-org16a29f3" class="outline-4">
<h4 id="org16a29f3"><span class="section-number-4">1.4.6</span> Tensor -&gt; Matrix</h4>
<div id="outline-container-org663bb0f" class="outline-4">
<h4 id="org663bb0f"><span class="section-number-4">1.4.6</span> Tensor -&gt; Matrix</h4>
<div class="outline-text-4" id="text-1-4-6">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
@ -683,8 +683,8 @@ Reshapes a tensor into a vector.
</div>
</div>
<div id="outline-container-org694e1b6" class="outline-3">
<h3 id="org694e1b6"><span class="section-number-3">1.5</span> Access macros</h3>
<div id="outline-container-orgeb2e2e8" class="outline-3">
<h3 id="orgeb2e2e8"><span class="section-number-3">1.5</span> Access macros</h3>
<div class="outline-text-3" id="text-1-5">
<p>
Macros are provided to ease the access to vectors, matrices and
@ -708,12 +708,12 @@ For example:
</div>
</div>
<div id="outline-container-org7b6d8ef" class="outline-3">
<h3 id="org7b6d8ef"><span class="section-number-3">1.6</span> Set all elements</h3>
<div id="outline-container-orge375aa4" class="outline-3">
<h3 id="orge375aa4"><span class="section-number-3">1.6</span> Set all elements</h3>
<div class="outline-text-3" id="text-1-6">
</div>
<div id="outline-container-org5104a57" class="outline-4">
<h4 id="org5104a57"><span class="section-number-4">1.6.1</span> Vector</h4>
<div id="outline-container-org1495634" class="outline-4">
<h4 id="org1495634"><span class="section-number-4">1.6.1</span> Vector</h4>
<div class="outline-text-4" id="text-1-6-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
@ -723,8 +723,8 @@ For example:
</div>
</div>
<div id="outline-container-orge54463c" class="outline-4">
<h4 id="orge54463c"><span class="section-number-4">1.6.2</span> Matrix</h4>
<div id="outline-container-orgaa9326a" class="outline-4">
<h4 id="orgaa9326a"><span class="section-number-4">1.6.2</span> Matrix</h4>
<div class="outline-text-4" id="text-1-6-2">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
@ -734,8 +734,8 @@ For example:
</div>
</div>
<div id="outline-container-orgb4f5de1" class="outline-4">
<h4 id="orgb4f5de1"><span class="section-number-4">1.6.3</span> Tensor</h4>
<div id="outline-container-orga2dc930" class="outline-4">
<h4 id="orga2dc930"><span class="section-number-4">1.6.3</span> Tensor</h4>
<div class="outline-text-4" id="text-1-6-3">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
@ -746,8 +746,8 @@ For example:
</div>
</div>
<div id="outline-container-orgf487203" class="outline-3">
<h3 id="orgf487203"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
<div id="outline-container-org43c6932" class="outline-3">
<h3 id="org43c6932"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
<div class="outline-text-3" id="text-1-7">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
@ -830,12 +830,12 @@ Converts a <code>double*</code> to a tensor.
</div>
</div>
<div id="outline-container-org8915c3d" class="outline-2">
<h2 id="org8915c3d"><span class="section-number-2">2</span> Matrix operations</h2>
<div id="outline-container-orgb22503a" class="outline-2">
<h2 id="orgb22503a"><span class="section-number-2">2</span> Matrix operations</h2>
<div class="outline-text-2" id="text-2">
</div>
<div id="outline-container-org26e4739" class="outline-3">
<h3 id="org26e4739"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
<div id="outline-container-orgec308ae" class="outline-3">
<h3 id="orgec308ae"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
<div class="outline-text-3" id="text-2-1">
<p>
Matrix multiplication with a BLAS interface:
@ -847,7 +847,7 @@ Matrix multiplication with a BLAS interface:
\]
</p>
<table id="orgf8aeaf8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org94103a6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1006,8 +1006,8 @@ Requirements:
</div>
</div>
<div id="outline-container-orge0f704f" class="outline-3">
<h3 id="orge0f704f"><span class="section-number-3">2.2</span> <code>qmckl_matmul</code></h3>
<div id="outline-container-org71c396c" class="outline-3">
<h3 id="org71c396c"><span class="section-number-3">2.2</span> <code>qmckl_matmul</code></h3>
<div class="outline-text-3" id="text-2-2">
<p>
Matrix multiplication using the <code>qmckl_matrix</code> data type:
@ -1019,7 +1019,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
\]
</p>
<table id="org22c174a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgc74e98d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1113,8 +1113,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
</div>
</div>
<div id="outline-container-orgb53518e" class="outline-3">
<h3 id="orgb53518e"><span class="section-number-3">2.3</span> <code>qmckl_adjugate</code></h3>
<div id="outline-container-org1e66772" class="outline-3">
<h3 id="org1e66772"><span class="section-number-3">2.3</span> <code>qmckl_adjugate</code></h3>
<div class="outline-text-3" id="text-2-3">
<p>
Given a matrix \(\mathbf{A}\), the adjugate matrix
@ -1132,7 +1132,7 @@ of \(\mathbf{A}\).
See also: <a href="https://en.wikipedia.org/wiki/Adjugate_matrix">https://en.wikipedia.org/wiki/Adjugate_matrix</a>
</p>
<table id="orgf8b963c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org699b22a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1328,8 +1328,8 @@ determinant with the inverse:
</div>
</div>
<div id="outline-container-org57dfe88" class="outline-3">
<h3 id="org57dfe88"><span class="section-number-3">2.4</span> <code>qmckl_transpose</code></h3>
<div id="outline-container-org6033ce1" class="outline-3">
<h3 id="org6033ce1"><span class="section-number-3">2.4</span> <code>qmckl_transpose</code></h3>
<div class="outline-text-3" id="text-2-4">
<p>
Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
@ -1392,7 +1392,7 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX CoE</p>
<p class="date">Created: 2022-05-10 Tue 13:51</p>
<p class="date">Created: 2022-05-10 Tue 17:26</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

44
qmckl_context.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2022-05-10 Tue 13:51 -->
<!-- 2022-05-10 Tue 17:26 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Context</title>
@ -311,21 +311,21 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#org4242113">1. Context handling</a>
<li><a href="#org6523976">1. Context handling</a>
<ul>
<li><a href="#org12f5eab">1.1. Data structure</a></li>
<li><a href="#org69a3a62">1.2. Creation</a></li>
<li><a href="#org5aebf0b">1.3. Locking</a></li>
<li><a href="#orgc355c06">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
<li><a href="#org4002ee4">1.5. Destroy</a></li>
<li><a href="#orgf1e5341">1.1. Data structure</a></li>
<li><a href="#orgb0f6d2d">1.2. Creation</a></li>
<li><a href="#org6612844">1.3. Locking</a></li>
<li><a href="#org3c9ac86">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
<li><a href="#orga82b8f7">1.5. Destroy</a></li>
</ul>
</li>
</ul>
</div>
</div>
<div id="outline-container-org4242113" class="outline-2">
<h2 id="org4242113"><span class="section-number-2">1</span> Context handling</h2>
<div id="outline-container-org6523976" class="outline-2">
<h2 id="org6523976"><span class="section-number-2">1</span> Context handling</h2>
<div class="outline-text-2" id="text-1">
<p>
The context variable is a handle for the state of the library,
@ -338,7 +338,7 @@ A value of <code>QMCKL_NULL_CONTEXT</code> for the context is equivalent to a
</p>
<div class="org-src-container">
<pre class="src src-c" id="org2c762c5"><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="orgf9b9723"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int64_t</span> <span style="color: #228b22;">qmckl_context</span> ;
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">QMCKL_NULL_CONTEXT</span> (qmckl_context) 0
</pre>
</div>
@ -356,8 +356,8 @@ and <code>ctx</code> is a <code>qmckl_context_struct*</code> pointer.
</p>
</div>
<div id="outline-container-org12f5eab" class="outline-3">
<h3 id="org12f5eab"><span class="section-number-3">1.1</span> Data structure</h3>
<div id="outline-container-orgf1e5341" class="outline-3">
<h3 id="orgf1e5341"><span class="section-number-3">1.1</span> Data structure</h3>
<div class="outline-text-3" id="text-1-1">
<p>
A tag is used internally to check if the memory domain pointed
@ -385,7 +385,7 @@ to be recomputed. The date is incremented when the context is touched.
<p>
When a new element is added to the context, the functions
<a href="#org69a3a62"><code>qmckl_context_create</code></a> <a href="#org4002ee4"><code>qmckl_context_destroy</code></a> and <a href="#orgc355c06"><code>qmckl_context_copy</code></a>
<a href="#orgb0f6d2d"><code>qmckl_context_create</code></a> <a href="#orga82b8f7"><code>qmckl_context_destroy</code></a> and <a href="#org3c9ac86"><code>qmckl_context_copy</code></a>
should be updated in order to make deep copies.
</p>
@ -406,8 +406,8 @@ This has the effect to increment the date of the context.
</div>
</div>
<div id="outline-container-org69a3a62" class="outline-3">
<h3 id="org69a3a62"><span class="section-number-3">1.2</span> Creation</h3>
<div id="outline-container-orgb0f6d2d" class="outline-3">
<h3 id="orgb0f6d2d"><span class="section-number-3">1.2</span> Creation</h3>
<div class="outline-text-3" id="text-1-2">
<p>
To create a new context, <code>qmckl_context_create()</code> should be used.
@ -424,8 +424,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
</div>
</div>
</div>
<div id="outline-container-org5aebf0b" class="outline-3">
<h3 id="org5aebf0b"><span class="section-number-3">1.3</span> Locking</h3>
<div id="outline-container-org6612844" class="outline-3">
<h3 id="org6612844"><span class="section-number-3">1.3</span> Locking</h3>
<div class="outline-text-3" id="text-1-3">
<p>
For thread safety, the context may be locked/unlocked. The lock is
@ -441,8 +441,8 @@ number of times the thread has locked it is saved in the
</div>
</div>
</div>
<div id="outline-container-orgc355c06" class="outline-3">
<h3 id="orgc355c06"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
<div id="outline-container-org3c9ac86" class="outline-3">
<h3 id="org3c9ac86"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
<div class="outline-text-3" id="text-1-4">
<p>
<code>qmckl_context_copy</code> makes a deep copy of a context. It returns
@ -450,8 +450,8 @@ number of times the thread has locked it is saved in the
</p>
</div>
</div>
<div id="outline-container-org4002ee4" class="outline-3">
<h3 id="org4002ee4"><span class="section-number-3">1.5</span> Destroy</h3>
<div id="outline-container-orga82b8f7" class="outline-3">
<h3 id="orga82b8f7"><span class="section-number-3">1.5</span> Destroy</h3>
<div class="outline-text-3" id="text-1-5">
<p>
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
@ -469,7 +469,7 @@ It frees the context, and returns the previous context.
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX CoE</p>
<p class="date">Created: 2022-05-10 Tue 13:51</p>
<p class="date">Created: 2022-05-10 Tue 17:26</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

120
qmckl_determinant.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2022-05-10 Tue 13:51 -->
<!-- 2022-05-10 Tue 17:26 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Slater Determinant</title>
@ -311,32 +311,32 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#orgf7c4ac2">1. Context</a>
<li><a href="#orgb616682">1. Context</a>
<ul>
<li><a href="#org4058f6e">1.1. Data structure</a></li>
<li><a href="#orga8dfa5a">1.2. Access functions</a></li>
<li><a href="#org87d4a29">1.3. Initialization functions</a></li>
<li><a href="#org60db3e1">1.4. Fortran Interfaces</a></li>
<li><a href="#orgf492372">1.5. Test</a></li>
<li><a href="#org76f9942">1.1. Data structure</a></li>
<li><a href="#orgb1b7fe7">1.2. Access functions</a></li>
<li><a href="#org8ede9de">1.3. Initialization functions</a></li>
<li><a href="#org29a0fa6">1.4. Fortran Interfaces</a></li>
<li><a href="#orge59f921">1.5. Test</a></li>
</ul>
</li>
<li><a href="#orgd30e6d1">2. Computation</a>
<li><a href="#org628e4a0">2. Computation</a>
<ul>
<li><a href="#orgd9f50d4">2.1. Determinant matrix</a>
<li><a href="#org2fb598e">2.1. Determinant matrix</a>
<ul>
<li><a href="#org3b0f2df">2.1.1. Get</a></li>
<li><a href="#org8d70545">2.1.2. Provide</a></li>
<li><a href="#org899b564">2.1.3. Compute alpha</a></li>
<li><a href="#org471ce51">2.1.4. Compute beta</a></li>
<li><a href="#org9435cf7">2.1.5. Test</a></li>
<li><a href="#orgb4e50de">2.1.1. Get</a></li>
<li><a href="#orge29b411">2.1.2. Provide</a></li>
<li><a href="#org83d9e57">2.1.3. Compute alpha</a></li>
<li><a href="#org5719be7">2.1.4. Compute beta</a></li>
<li><a href="#orgabee154">2.1.5. Test</a></li>
</ul>
</li>
<li><a href="#orgbe67bbc">2.2. Inverse of Determinant matrix</a>
<li><a href="#org2c76dbc">2.2. Inverse of Determinant matrix</a>
<ul>
<li><a href="#org2f4b2cd">2.2.1. Get</a></li>
<li><a href="#orgb0a75a9">2.2.2. Provide</a></li>
<li><a href="#org040effa">2.2.3. Compute alpha</a></li>
<li><a href="#orge7e28a3">2.2.4. Compute beta</a></li>
<li><a href="#org872da4d">2.2.1. Get</a></li>
<li><a href="#org8e2fe3e">2.2.2. Provide</a></li>
<li><a href="#orgdb69a97">2.2.3. Compute alpha</a></li>
<li><a href="#org5014157">2.2.4. Compute beta</a></li>
</ul>
</li>
</ul>
@ -345,8 +345,8 @@ for the JavaScript code in this tag.
</div>
</div>
<div id="outline-container-orgf7c4ac2" class="outline-2">
<h2 id="orgf7c4ac2"><span class="section-number-2">1</span> Context</h2>
<div id="outline-container-orgb616682" class="outline-2">
<h2 id="orgb616682"><span class="section-number-2">1</span> Context</h2>
<div class="outline-text-2" id="text-1">
<p>
The following arrays are stored in the context:
@ -528,8 +528,8 @@ Computed data:
</table>
</div>
<div id="outline-container-org4058f6e" class="outline-3">
<h3 id="org4058f6e"><span class="section-number-3">1.1</span> Data structure</h3>
<div id="outline-container-org76f9942" class="outline-3">
<h3 id="org76f9942"><span class="section-number-3">1.1</span> Data structure</h3>
<div class="outline-text-3" id="text-1-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_determinant_struct</span> {
@ -598,8 +598,8 @@ this mechanism.
</div>
</div>
<div id="outline-container-orga8dfa5a" class="outline-3">
<h3 id="orga8dfa5a"><span class="section-number-3">1.2</span> Access functions</h3>
<div id="outline-container-orgb1b7fe7" class="outline-3">
<h3 id="orgb1b7fe7"><span class="section-number-3">1.2</span> Access functions</h3>
<div class="outline-text-3" id="text-1-2">
<p>
When all the data for the slater determinants have been provided, the following
@ -613,8 +613,8 @@ function returns <code>true</code>.
</div>
</div>
<div id="outline-container-org87d4a29" class="outline-3">
<h3 id="org87d4a29"><span class="section-number-3">1.3</span> Initialization functions</h3>
<div id="outline-container-org8ede9de" class="outline-3">
<h3 id="org8ede9de"><span class="section-number-3">1.3</span> Initialization functions</h3>
<div class="outline-text-3" id="text-1-3">
<p>
To set the basis set, all the following functions need to be
@ -638,24 +638,24 @@ computed to accelerate the calculations.
</div>
</div>
<div id="outline-container-org60db3e1" class="outline-3">
<h3 id="org60db3e1"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
<div id="outline-container-org29a0fa6" class="outline-3">
<h3 id="org29a0fa6"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
</div>
<div id="outline-container-orgf492372" class="outline-3">
<h3 id="orgf492372"><span class="section-number-3">1.5</span> Test</h3>
<div id="outline-container-orge59f921" class="outline-3">
<h3 id="orge59f921"><span class="section-number-3">1.5</span> Test</h3>
</div>
</div>
<div id="outline-container-orgd30e6d1" class="outline-2">
<h2 id="orgd30e6d1"><span class="section-number-2">2</span> Computation</h2>
<div id="outline-container-org628e4a0" class="outline-2">
<h2 id="org628e4a0"><span class="section-number-2">2</span> Computation</h2>
<div class="outline-text-2" id="text-2">
</div>
<div id="outline-container-orgd9f50d4" class="outline-3">
<h3 id="orgd9f50d4"><span class="section-number-3">2.1</span> Determinant matrix</h3>
<div id="outline-container-org2fb598e" class="outline-3">
<h3 id="org2fb598e"><span class="section-number-3">2.1</span> Determinant matrix</h3>
<div class="outline-text-3" id="text-2-1">
</div>
<div id="outline-container-org3b0f2df" class="outline-4">
<h4 id="org3b0f2df"><span class="section-number-4">2.1.1</span> Get</h4>
<div id="outline-container-orgb4e50de" class="outline-4">
<h4 id="orgb4e50de"><span class="section-number-4">2.1.1</span> Get</h4>
<div class="outline-text-4" id="text-2-1-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_vgl_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_vgl_alpha</span>);
@ -665,14 +665,14 @@ computed to accelerate the calculations.
</div>
</div>
<div id="outline-container-org8d70545" class="outline-4">
<h4 id="org8d70545"><span class="section-number-4">2.1.2</span> Provide</h4>
<div id="outline-container-orge29b411" class="outline-4">
<h4 id="orge29b411"><span class="section-number-4">2.1.2</span> Provide</h4>
</div>
<div id="outline-container-org899b564" class="outline-4">
<h4 id="org899b564"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
<div id="outline-container-org83d9e57" class="outline-4">
<h4 id="org83d9e57"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
<div class="outline-text-4" id="text-2-1-3">
<table id="orgc58d55b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgba818e5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -846,10 +846,10 @@ computed to accelerate the calculations.
</div>
</div>
<div id="outline-container-org471ce51" class="outline-4">
<h4 id="org471ce51"><span class="section-number-4">2.1.4</span> Compute beta</h4>
<div id="outline-container-org5719be7" class="outline-4">
<h4 id="org5719be7"><span class="section-number-4">2.1.4</span> Compute beta</h4>
<div class="outline-text-4" id="text-2-1-4">
<table id="org0abf194" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org9908e5b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1023,18 +1023,18 @@ computed to accelerate the calculations.
</div>
</div>
<div id="outline-container-org9435cf7" class="outline-4">
<h4 id="org9435cf7"><span class="section-number-4">2.1.5</span> Test</h4>
<div id="outline-container-orgabee154" class="outline-4">
<h4 id="orgabee154"><span class="section-number-4">2.1.5</span> Test</h4>
</div>
</div>
<div id="outline-container-orgbe67bbc" class="outline-3">
<h3 id="orgbe67bbc"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
<div id="outline-container-org2c76dbc" class="outline-3">
<h3 id="org2c76dbc"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
<div class="outline-text-3" id="text-2-2">
</div>
<div id="outline-container-org2f4b2cd" class="outline-4">
<h4 id="org2f4b2cd"><span class="section-number-4">2.2.1</span> Get</h4>
<div id="outline-container-org872da4d" class="outline-4">
<h4 id="org872da4d"><span class="section-number-4">2.2.1</span> Get</h4>
<div class="outline-text-4" id="text-2-2-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_inv_matrix_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_inv_matrix_alpha</span>);
@ -1048,14 +1048,14 @@ computed to accelerate the calculations.
</div>
</div>
<div id="outline-container-orgb0a75a9" class="outline-4">
<h4 id="orgb0a75a9"><span class="section-number-4">2.2.2</span> Provide</h4>
<div id="outline-container-org8e2fe3e" class="outline-4">
<h4 id="org8e2fe3e"><span class="section-number-4">2.2.2</span> Provide</h4>
</div>
<div id="outline-container-org040effa" class="outline-4">
<h4 id="org040effa"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
<div id="outline-container-orgdb69a97" class="outline-4">
<h4 id="orgdb69a97"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
<div class="outline-text-4" id="text-2-2-3">
<table id="org674e29a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org18c4286" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1217,10 +1217,10 @@ computed to accelerate the calculations.
</div>
</div>
<div id="outline-container-orge7e28a3" class="outline-4">
<h4 id="orge7e28a3"><span class="section-number-4">2.2.4</span> Compute beta</h4>
<div id="outline-container-org5014157" class="outline-4">
<h4 id="org5014157"><span class="section-number-4">2.2.4</span> Compute beta</h4>
<div class="outline-text-4" id="text-2-2-4">
<table id="orgaea0863" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgeae8dd1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1387,7 +1387,7 @@ computed to accelerate the calculations.
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX CoE</p>
<p class="date">Created: 2022-05-10 Tue 13:51</p>
<p class="date">Created: 2022-05-10 Tue 17:26</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

114
qmckl_distance.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2022-05-10 Tue 13:51 -->
<!-- 2022-05-10 Tue 17:27 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Inter-particle distances</title>
@ -333,54 +333,54 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#org8525753">1. Squared distance</a>
<li><a href="#orge80f815">1. Squared distance</a>
<ul>
<li><a href="#orgae6c4dc">1.1. <code>qmckl_distance_sq</code></a>
<li><a href="#orgc0bcedf">1.1. <code>qmckl_distance_sq</code></a>
<ul>
<li><a href="#orgc5c473e">1.1.1. Performance</a></li>
<li><a href="#org727085f">1.1.1. Performance</a></li>
</ul>
</li>
</ul>
</li>
<li><a href="#orge8a06b0">2. Distance</a>
<li><a href="#orgfdb39f6">2. Distance</a>
<ul>
<li><a href="#orga6f9efc">2.1. <code>qmckl_distance</code></a>
<li><a href="#org5e7a16d">2.1. <code>qmckl_distance</code></a>
<ul>
<li><a href="#orgc10dbc2">2.1.1. Requirements</a></li>
<li><a href="#org3dee32c">2.1.2. C header</a></li>
<li><a href="#org7b3339a">2.1.3. Source</a></li>
<li><a href="#org6600dd1">2.1.4. Performance</a></li>
<li><a href="#org4734fad">2.1.1. Requirements</a></li>
<li><a href="#org81ac126">2.1.2. C header</a></li>
<li><a href="#org9095e38">2.1.3. Source</a></li>
<li><a href="#orgc4eace0">2.1.4. Performance</a></li>
</ul>
</li>
</ul>
</li>
<li><a href="#orgabe0667">3. Rescaled Distance</a>
<li><a href="#org32cdedf">3. Rescaled Distance</a>
<ul>
<li><a href="#org8ad5eb7">3.1. <code>qmckl_distance_rescaled</code></a>
<li><a href="#org8e952c7">3.1. <code>qmckl_distance_rescaled</code></a>
<ul>
<li><a href="#org479dbca">3.1.1. Requirements</a></li>
<li><a href="#org333c6e6">3.1.2. C header</a></li>
<li><a href="#org9849a2c">3.1.3. Source</a></li>
<li><a href="#org296c3b6">3.1.4. Performance</a></li>
<li><a href="#org8693004">3.1.1. Requirements</a></li>
<li><a href="#org0437974">3.1.2. C header</a></li>
<li><a href="#orgf178284">3.1.3. Source</a></li>
<li><a href="#org376bd68">3.1.4. Performance</a></li>
</ul>
</li>
</ul>
</li>
<li><a href="#orgb6c352a">4. Rescaled Distance Derivatives</a>
<li><a href="#org2dc0e8a">4. Rescaled Distance Derivatives</a>
<ul>
<li><a href="#org491754b">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
<li><a href="#orgd9c4b86">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
</ul>
</li>
</ul>
</div>
</div>
<div id="outline-container-org8525753" class="outline-2">
<h2 id="org8525753"><span class="section-number-2">1</span> Squared distance</h2>
<div id="outline-container-orge80f815" class="outline-2">
<h2 id="orge80f815"><span class="section-number-2">1</span> Squared distance</h2>
<div class="outline-text-2" id="text-1">
</div>
<div id="outline-container-orgae6c4dc" class="outline-3">
<h3 id="orgae6c4dc"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
<div id="outline-container-orgc0bcedf" class="outline-3">
<h3 id="orgc0bcedf"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
<div class="outline-text-3" id="text-1-1">
<p>
<code>qmckl_distance_sq</code> computes the matrix of the squared distances
@ -393,7 +393,7 @@ between all pairs of points in two sets, one point within each set:
\]
</p>
<table id="org4711e0f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orga6b926d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -659,8 +659,8 @@ Requirements:
</div>
</div>
<div id="outline-container-orgc5c473e" class="outline-4">
<h4 id="orgc5c473e"><span class="section-number-4">1.1.1</span> Performance</h4>
<div id="outline-container-org727085f" class="outline-4">
<h4 id="org727085f"><span class="section-number-4">1.1.1</span> Performance</h4>
<div class="outline-text-4" id="text-1-1-1">
<p>
This function is more efficient when <code>A</code> and <code>B</code> are
@ -670,12 +670,12 @@ transposed.
</div>
</div>
</div>
<div id="outline-container-orge8a06b0" class="outline-2">
<h2 id="orge8a06b0"><span class="section-number-2">2</span> Distance</h2>
<div id="outline-container-orgfdb39f6" class="outline-2">
<h2 id="orgfdb39f6"><span class="section-number-2">2</span> Distance</h2>
<div class="outline-text-2" id="text-2">
</div>
<div id="outline-container-orga6f9efc" class="outline-3">
<h3 id="orga6f9efc"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
<div id="outline-container-org5e7a16d" class="outline-3">
<h3 id="org5e7a16d"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
<div class="outline-text-3" id="text-2-1">
<p>
<code>qmckl_distance</code> computes the matrix of the distances between all
@ -693,7 +693,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
</p>
<table id="orgfb49c90" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org16f43af" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -794,8 +794,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
</table>
</div>
<div id="outline-container-orgc10dbc2" class="outline-4">
<h4 id="orgc10dbc2"><span class="section-number-4">2.1.1</span> Requirements</h4>
<div id="outline-container-org4734fad" class="outline-4">
<h4 id="org4734fad"><span class="section-number-4">2.1.1</span> Requirements</h4>
<div class="outline-text-4" id="text-2-1-1">
<ul class="org-ul">
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
@ -813,8 +813,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
</div>
</div>
<div id="outline-container-org3dee32c" class="outline-4">
<h4 id="org3dee32c"><span class="section-number-4">2.1.2</span> C header</h4>
<div id="outline-container-org81ac126" class="outline-4">
<h4 id="org81ac126"><span class="section-number-4">2.1.2</span> C header</h4>
<div class="outline-text-4" id="text-2-1-2">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
@ -834,8 +834,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
</div>
</div>
<div id="outline-container-org7b3339a" class="outline-4">
<h4 id="org7b3339a"><span class="section-number-4">2.1.3</span> Source</h4>
<div id="outline-container-org9095e38" class="outline-4">
<h4 id="org9095e38"><span class="section-number-4">2.1.3</span> Source</h4>
<div class="outline-text-4" id="text-2-1-3">
<div class="org-src-container">
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&amp;</span>
@ -1002,8 +1002,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
</div>
</div>
<div id="outline-container-org6600dd1" class="outline-4">
<h4 id="org6600dd1"><span class="section-number-4">2.1.4</span> Performance</h4>
<div id="outline-container-orgc4eace0" class="outline-4">
<h4 id="orgc4eace0"><span class="section-number-4">2.1.4</span> Performance</h4>
<div class="outline-text-4" id="text-2-1-4">
<p>
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
@ -1013,12 +1013,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
</div>
</div>
<div id="outline-container-orgabe0667" class="outline-2">
<h2 id="orgabe0667"><span class="section-number-2">3</span> Rescaled Distance</h2>
<div id="outline-container-org32cdedf" class="outline-2">
<h2 id="org32cdedf"><span class="section-number-2">3</span> Rescaled Distance</h2>
<div class="outline-text-2" id="text-3">
</div>
<div id="outline-container-org8ad5eb7" class="outline-3">
<h3 id="org8ad5eb7"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
<div id="outline-container-org8e952c7" class="outline-3">
<h3 id="org8e952c7"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
<div class="outline-text-3" id="text-3-1">
<p>
<code>qmckl_distance_rescaled</code> computes the matrix of the rescaled distances between all
@ -1036,7 +1036,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
</p>
<table id="orgecb6577" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org8faceba" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1144,8 +1144,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
</table>
</div>
<div id="outline-container-org479dbca" class="outline-4">
<h4 id="org479dbca"><span class="section-number-4">3.1.1</span> Requirements</h4>
<div id="outline-container-org8693004" class="outline-4">
<h4 id="org8693004"><span class="section-number-4">3.1.1</span> Requirements</h4>
<div class="outline-text-4" id="text-3-1-1">
<ul class="org-ul">
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
@ -1163,8 +1163,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
</div>
</div>
<div id="outline-container-org333c6e6" class="outline-4">
<h4 id="org333c6e6"><span class="section-number-4">3.1.2</span> C header</h4>
<div id="outline-container-org0437974" class="outline-4">
<h4 id="org0437974"><span class="section-number-4">3.1.2</span> C header</h4>
<div class="outline-text-4" id="text-3-1-2">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span> (
@ -1185,8 +1185,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
</div>
</div>
<div id="outline-container-org9849a2c" class="outline-4">
<h4 id="org9849a2c"><span class="section-number-4">3.1.3</span> Source</h4>
<div id="outline-container-orgf178284" class="outline-4">
<h4 id="orgf178284"><span class="section-number-4">3.1.3</span> Source</h4>
<div class="outline-text-4" id="text-3-1-3">
<div class="org-src-container">
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_rescaled_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&amp;</span>
@ -1356,8 +1356,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
</div>
</div>
<div id="outline-container-org296c3b6" class="outline-4">
<h4 id="org296c3b6"><span class="section-number-4">3.1.4</span> Performance</h4>
<div id="outline-container-org376bd68" class="outline-4">
<h4 id="org376bd68"><span class="section-number-4">3.1.4</span> Performance</h4>
<div class="outline-text-4" id="text-3-1-4">
<p>
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
@ -1366,12 +1366,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
</div>
</div>
</div>
<div id="outline-container-orgb6c352a" class="outline-2">
<h2 id="orgb6c352a"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
<div id="outline-container-org2dc0e8a" class="outline-2">
<h2 id="org2dc0e8a"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
<div class="outline-text-2" id="text-4">
</div>
<div id="outline-container-org491754b" class="outline-3">
<h3 id="org491754b"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
<div id="outline-container-orgd9c4b86" class="outline-3">
<h3 id="orgd9c4b86"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
<div class="outline-text-3" id="text-4-1">
<p>
<code>qmckl_distance_rescaled_deriv_e</code> computes the matrix of the gradient and laplacian of the
@ -1438,7 +1438,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
</p>
<table id="org4440403" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgd0cf41d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1776,7 +1776,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX CoE</p>
<p class="date">Created: 2022-05-10 Tue 13:51</p>
<p class="date">Created: 2022-05-10 Tue 17:27</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

278
qmckl_electron.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2022-05-10 Tue 13:51 -->
<!-- 2022-05-10 Tue 17:27 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Electrons</title>
@ -333,88 +333,88 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#orgb7bf84d">1. Context</a>
<li><a href="#orgda03a43">1. Context</a>
<ul>
<li><a href="#orgd07ff2e">1.1. Data structure</a></li>
<li><a href="#org7e31a8f">1.2. Access functions</a>
<li><a href="#org957ebd6">1.1. Data structure</a></li>
<li><a href="#orgcd3afd4">1.2. Access functions</a>
<ul>
<li><a href="#org76facc2">1.2.1. Number of electrons</a></li>
<li><a href="#org696339a">1.2.2. Number of walkers</a></li>
<li><a href="#org5543cec">1.2.3. Scaling factors Kappa</a></li>
<li><a href="#org814253e">1.2.4. Electron coordinates</a></li>
<li><a href="#orgdfff43f">1.2.1. Number of electrons</a></li>
<li><a href="#orgc76926f">1.2.2. Number of walkers</a></li>
<li><a href="#org4383fcd">1.2.3. Scaling factors Kappa</a></li>
<li><a href="#org4b60aac">1.2.4. Electron coordinates</a></li>
</ul>
</li>
<li><a href="#org7e077c9">1.3. Initialization functions</a></li>
<li><a href="#org186c513">1.4. Test</a></li>
<li><a href="#orgdbc1591">1.3. Initialization functions</a></li>
<li><a href="#org5918459">1.4. Test</a></li>
</ul>
</li>
<li><a href="#org94b0887">2. Computation</a>
<li><a href="#org87484aa">2. Computation</a>
<ul>
<li><a href="#orge953ca5">2.1. Electron-electron distances</a>
<li><a href="#org9a9428b">2.1. Electron-electron distances</a>
<ul>
<li><a href="#orgf17db61">2.1.1. Get</a></li>
<li><a href="#orgd509dc1">2.1.2. Compute</a></li>
<li><a href="#org9231cf6">2.1.3. Test</a></li>
<li><a href="#org8d6b019">2.1.1. Get</a></li>
<li><a href="#orgd072fd0">2.1.2. Compute</a></li>
<li><a href="#orga594cec">2.1.3. Test</a></li>
</ul>
</li>
<li><a href="#org5adba23">2.2. Electron-electron rescaled distances</a>
<li><a href="#orgb5231a5">2.2. Electron-electron rescaled distances</a>
<ul>
<li><a href="#org1cfa2af">2.2.1. Get</a></li>
<li><a href="#org221e3cd">2.2.2. Compute</a></li>
<li><a href="#orgde89fef">2.2.3. Test</a></li>
<li><a href="#orgd3bc07f">2.2.1. Get</a></li>
<li><a href="#org982ef8a">2.2.2. Compute</a></li>
<li><a href="#orgb509ed5">2.2.3. Test</a></li>
</ul>
</li>
<li><a href="#org68670a0">2.3. Electron-electron rescaled distance gradients and Laplacian with respect to electron coords</a>
<li><a href="#org9546b06">2.3. Electron-electron rescaled distance gradients and Laplacian with respect to electron coords</a>
<ul>
<li><a href="#org585987d">2.3.1. Get</a></li>
<li><a href="#org704ab66">2.3.2. Compute</a></li>
<li><a href="#org4eb7e01">2.3.3. Test</a></li>
<li><a href="#orgd509c30">2.3.1. Get</a></li>
<li><a href="#org9aafc56">2.3.2. Compute</a></li>
<li><a href="#org06d49cc">2.3.3. Test</a></li>
</ul>
</li>
<li><a href="#orgd077a95">2.4. Electron-electron potential</a>
<li><a href="#org3aba56a">2.4. Electron-electron potential</a>
<ul>
<li><a href="#orgef1f5ca">2.4.1. Get</a></li>
<li><a href="#orgebf7283">2.4.2. Compute</a></li>
<li><a href="#orgc12ad30">2.4.3. Test</a></li>
<li><a href="#org1a7d0f6">2.4.1. Get</a></li>
<li><a href="#org2eedcb8">2.4.2. Compute</a></li>
<li><a href="#orgc803aca">2.4.3. Test</a></li>
</ul>
</li>
<li><a href="#org58d6d94">2.5. Electron-nucleus distances</a>
<li><a href="#org0137d50">2.5. Electron-nucleus distances</a>
<ul>
<li><a href="#org2994867">2.5.1. Get</a></li>
<li><a href="#orgaf93fd7">2.5.2. Compute</a></li>
<li><a href="#org17b175c">2.5.3. Test</a></li>
<li><a href="#org833c205">2.5.1. Get</a></li>
<li><a href="#orgf83b8b2">2.5.2. Compute</a></li>
<li><a href="#org6f55f1b">2.5.3. Test</a></li>
</ul>
</li>
<li><a href="#org4baa35d">2.6. Electron-nucleus rescaled distances</a>
<li><a href="#org2eea86a">2.6. Electron-nucleus rescaled distances</a>
<ul>
<li><a href="#org41a3d17">2.6.1. Get</a></li>
<li><a href="#org9ff11f3">2.6.2. Compute</a></li>
<li><a href="#orgf2d0ed6">2.6.3. Test</a></li>
<li><a href="#org2ecb9b6">2.6.1. Get</a></li>
<li><a href="#org60a7484">2.6.2. Compute</a></li>
<li><a href="#org370d509">2.6.3. Test</a></li>
</ul>
</li>
<li><a href="#org0cf6643">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
<li><a href="#orga71d3b3">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
<ul>
<li><a href="#org79bdd64">2.7.1. Get</a></li>
<li><a href="#org72b0b93">2.7.2. Compute</a></li>
<li><a href="#org276b2bd">2.7.3. Test</a></li>
<li><a href="#orgd4f34ed">2.7.1. Get</a></li>
<li><a href="#orgad425d7">2.7.2. Compute</a></li>
<li><a href="#org1c0f74d">2.7.3. Test</a></li>
</ul>
</li>
<li><a href="#orgae98027">2.8. Electron-nucleus potential</a>
<li><a href="#orgaefaa56">2.8. Electron-nucleus potential</a>
<ul>
<li><a href="#org3d8c9ce">2.8.1. Get</a></li>
<li><a href="#orgde32d5e">2.8.2. Compute</a></li>
<li><a href="#org43114b5">2.8.3. Test</a></li>
<li><a href="#org87b55c4">2.8.1. Get</a></li>
<li><a href="#orgbed050a">2.8.2. Compute</a></li>
<li><a href="#orgfee9999">2.8.3. Test</a></li>
</ul>
</li>
<li><a href="#org72ed361">2.9. Generate initial coordinates</a></li>
<li><a href="#orgea98040">2.9. Generate initial coordinates</a></li>
</ul>
</li>
</ul>
</div>
</div>
<div id="outline-container-orgb7bf84d" class="outline-2">
<h2 id="orgb7bf84d"><span class="section-number-2">1</span> Context</h2>
<div id="outline-container-orgda03a43" class="outline-2">
<h2 id="orgda03a43"><span class="section-number-2">1</span> Context</h2>
<div class="outline-text-2" id="text-1">
<p>
The following data stored in the context:
@ -627,8 +627,8 @@ Computed data:
</table>
</div>
<div id="outline-container-orgd07ff2e" class="outline-3">
<h3 id="orgd07ff2e"><span class="section-number-3">1.1</span> Data structure</h3>
<div id="outline-container-org957ebd6" class="outline-3">
<h3 id="org957ebd6"><span class="section-number-3">1.1</span> Data structure</h3>
<div class="outline-text-3" id="text-1-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_electron_struct</span> {
@ -707,8 +707,8 @@ this mechanism.
</div>
</div>
<div id="outline-container-org7e31a8f" class="outline-3">
<h3 id="org7e31a8f"><span class="section-number-3">1.2</span> Access functions</h3>
<div id="outline-container-orgcd3afd4" class="outline-3">
<h3 id="orgcd3afd4"><span class="section-number-3">1.2</span> Access functions</h3>
<div class="outline-text-3" id="text-1-2">
<p>
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
@ -720,12 +720,12 @@ contains the requested data. Otherwise, this variable is untouched.
</p>
</div>
<div id="outline-container-org76facc2" class="outline-4">
<h4 id="org76facc2"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
<div id="outline-container-orgdfff43f" class="outline-4">
<h4 id="orgdfff43f"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
</div>
<div id="outline-container-org696339a" class="outline-4">
<h4 id="org696339a"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
<div id="outline-container-orgc76926f" class="outline-4">
<h4 id="orgc76926f"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
<div class="outline-text-4" id="text-1-2-2">
<p>
A walker is a set of electron coordinates that are arguments of
@ -734,12 +734,12 @@ the wave function. <code>walk_num</code> is the number of walkers.
</div>
</div>
<div id="outline-container-org5543cec" class="outline-4">
<h4 id="org5543cec"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
<div id="outline-container-org4383fcd" class="outline-4">
<h4 id="org4383fcd"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
</div>
<div id="outline-container-org814253e" class="outline-4">
<h4 id="org814253e"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
<div id="outline-container-org4b60aac" class="outline-4">
<h4 id="org4b60aac"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
<div class="outline-text-4" id="text-1-2-4">
<p>
Returns the current electron coordinates. The pointer is assumed
@ -789,8 +789,8 @@ returning the current points.
</div>
</div>
<div id="outline-container-org7e077c9" class="outline-3">
<h3 id="org7e077c9"><span class="section-number-3">1.3</span> Initialization functions</h3>
<div id="outline-container-orgdbc1591" class="outline-3">
<h3 id="orgdbc1591"><span class="section-number-3">1.3</span> Initialization functions</h3>
<div class="outline-text-3" id="text-1-3">
<p>
To set the data relative to the electrons in the context, the
@ -884,8 +884,8 @@ in the context.
</div>
</div>
<div id="outline-container-org186c513" class="outline-3">
<h3 id="org186c513"><span class="section-number-3">1.4</span> Test</h3>
<div id="outline-container-org5918459" class="outline-3">
<h3 id="org5918459"><span class="section-number-3">1.4</span> Test</h3>
<div class="outline-text-3" id="text-1-4">
<div class="org-src-container">
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
@ -992,8 +992,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
</div>
</div>
<div id="outline-container-org94b0887" class="outline-2">
<h2 id="org94b0887"><span class="section-number-2">2</span> Computation</h2>
<div id="outline-container-org87484aa" class="outline-2">
<h2 id="org87484aa"><span class="section-number-2">2</span> Computation</h2>
<div class="outline-text-2" id="text-2">
<p>
The computed data is stored in the context so that it can be reused
@ -1006,12 +1006,12 @@ current date is stored.
</p>
</div>
<div id="outline-container-orge953ca5" class="outline-3">
<h3 id="orge953ca5"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
<div id="outline-container-org9a9428b" class="outline-3">
<h3 id="org9a9428b"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
<div class="outline-text-3" id="text-2-1">
</div>
<div id="outline-container-orgf17db61" class="outline-4">
<h4 id="orgf17db61"><span class="section-number-4">2.1.1</span> Get</h4>
<div id="outline-container-org8d6b019" class="outline-4">
<h4 id="org8d6b019"><span class="section-number-4">2.1.1</span> Get</h4>
<div class="outline-text-4" id="text-2-1-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance</span>);
@ -1020,10 +1020,10 @@ current date is stored.
</div>
</div>
<div id="outline-container-orgd509dc1" class="outline-4">
<h4 id="orgd509dc1"><span class="section-number-4">2.1.2</span> Compute</h4>
<div id="outline-container-orgd072fd0" class="outline-4">
<h4 id="orgd072fd0"><span class="section-number-4">2.1.2</span> Compute</h4>
<div class="outline-text-4" id="text-2-1-2">
<table id="orgea5b0ca" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orga2d645e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1128,8 +1128,8 @@ current date is stored.
</div>
</div>
<div id="outline-container-org9231cf6" class="outline-4">
<h4 id="org9231cf6"><span class="section-number-4">2.1.3</span> Test</h4>
<div id="outline-container-orga594cec" class="outline-4">
<h4 id="orga594cec"><span class="section-number-4">2.1.3</span> Test</h4>
<div class="outline-text-4" id="text-2-1-3">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
@ -1163,8 +1163,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
</div>
</div>
<div id="outline-container-org5adba23" class="outline-3">
<h3 id="org5adba23"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
<div id="outline-container-orgb5231a5" class="outline-3">
<h3 id="orgb5231a5"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
<div class="outline-text-3" id="text-2-2">
<p>
<code>ee_distance_rescaled</code> stores the matrix of the rescaled distances between all
@ -1182,8 +1182,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
</p>
</div>
<div id="outline-container-org1cfa2af" class="outline-4">
<h4 id="org1cfa2af"><span class="section-number-4">2.2.1</span> Get</h4>
<div id="outline-container-orgd3bc07f" class="outline-4">
<h4 id="orgd3bc07f"><span class="section-number-4">2.2.1</span> Get</h4>
<div class="outline-text-4" id="text-2-2-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance_rescaled</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance_rescaled</span>);
@ -1192,10 +1192,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
</div>
</div>
<div id="outline-container-org221e3cd" class="outline-4">
<h4 id="org221e3cd"><span class="section-number-4">2.2.2</span> Compute</h4>
<div id="outline-container-org982ef8a" class="outline-4">
<h4 id="org982ef8a"><span class="section-number-4">2.2.2</span> Compute</h4>
<div class="outline-text-4" id="text-2-2-2">
<table id="org18757d3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgc97548f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1308,8 +1308,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
</div>
</div>
<div id="outline-container-orgde89fef" class="outline-4">
<h4 id="orgde89fef"><span class="section-number-4">2.2.3</span> Test</h4>
<div id="outline-container-orgb509ed5" class="outline-4">
<h4 id="orgb509ed5"><span class="section-number-4">2.2.3</span> Test</h4>
<div class="outline-text-4" id="text-2-2-3">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
@ -1343,8 +1343,8 @@ rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance_rescaled);
</div>
</div>
<div id="outline-container-org68670a0" class="outline-3">
<h3 id="org68670a0"><span class="section-number-3">2.3</span> Electron-electron rescaled distance gradients and Laplacian with respect to electron coords</h3>
<div id="outline-container-org9546b06" class="outline-3">
<h3 id="org9546b06"><span class="section-number-3">2.3</span> Electron-electron rescaled distance gradients and Laplacian with respect to electron coords</h3>
<div class="outline-text-3" id="text-2-3">
<p>
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
@ -1356,8 +1356,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
</p>
</div>
<div id="outline-container-org585987d" class="outline-4">
<h4 id="org585987d"><span class="section-number-4">2.3.1</span> Get</h4>
<div id="outline-container-orgd509c30" class="outline-4">
<h4 id="orgd509c30"><span class="section-number-4">2.3.1</span> Get</h4>
<div class="outline-text-4" id="text-2-3-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance_rescaled_deriv_e</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance_rescaled_deriv_e</span>);
@ -1366,10 +1366,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
</div>
</div>
<div id="outline-container-org704ab66" class="outline-4">
<h4 id="org704ab66"><span class="section-number-4">2.3.2</span> Compute</h4>
<div id="outline-container-org9aafc56" class="outline-4">
<h4 id="org9aafc56"><span class="section-number-4">2.3.2</span> Compute</h4>
<div class="outline-text-4" id="text-2-3-2">
<table id="org858d488" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org6681761" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1482,8 +1482,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
</div>
</div>
<div id="outline-container-org4eb7e01" class="outline-4">
<h4 id="org4eb7e01"><span class="section-number-4">2.3.3</span> Test</h4>
<div id="outline-container-org06d49cc" class="outline-4">
<h4 id="org06d49cc"><span class="section-number-4">2.3.3</span> Test</h4>
<div class="outline-text-4" id="text-2-3-3">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
@ -1518,8 +1518,8 @@ rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescal
</div>
</div>
<div id="outline-container-orgd077a95" class="outline-3">
<h3 id="orgd077a95"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
<div id="outline-container-org3aba56a" class="outline-3">
<h3 id="org3aba56a"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
<div class="outline-text-3" id="text-2-4">
<p>
<code>ee_pot</code> calculates the <code>ee</code> potential energy.
@ -1537,8 +1537,8 @@ distance.
</p>
</div>
<div id="outline-container-orgef1f5ca" class="outline-4">
<h4 id="orgef1f5ca"><span class="section-number-4">2.4.1</span> Get</h4>
<div id="outline-container-org1a7d0f6" class="outline-4">
<h4 id="org1a7d0f6"><span class="section-number-4">2.4.1</span> Get</h4>
<div class="outline-text-4" id="text-2-4-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ee_pot</span>);
@ -1547,10 +1547,10 @@ distance.
</div>
</div>
<div id="outline-container-orgebf7283" class="outline-4">
<h4 id="orgebf7283"><span class="section-number-4">2.4.2</span> Compute</h4>
<div id="outline-container-org2eedcb8" class="outline-4">
<h4 id="org2eedcb8"><span class="section-number-4">2.4.2</span> Compute</h4>
<div class="outline-text-4" id="text-2-4-2">
<table id="orgbdfb90d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org0034ecd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1666,8 +1666,8 @@ distance.
</div>
</div>
<div id="outline-container-orgc12ad30" class="outline-4">
<h4 id="orgc12ad30"><span class="section-number-4">2.4.3</span> Test</h4>
<div id="outline-container-orgc803aca" class="outline-4">
<h4 id="orgc803aca"><span class="section-number-4">2.4.3</span> Test</h4>
<div class="outline-text-4" id="text-2-4-3">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_pot</span>[walk_num];
@ -1679,12 +1679,12 @@ rc = qmckl_get_electron_ee_potential(context, &amp;(ee_pot[0]));
</div>
</div>
</div>
<div id="outline-container-org58d6d94" class="outline-3">
<h3 id="org58d6d94"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
<div id="outline-container-org0137d50" class="outline-3">
<h3 id="org0137d50"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
<div class="outline-text-3" id="text-2-5">
</div>
<div id="outline-container-org2994867" class="outline-4">
<h4 id="org2994867"><span class="section-number-4">2.5.1</span> Get</h4>
<div id="outline-container-org833c205" class="outline-4">
<h4 id="org833c205"><span class="section-number-4">2.5.1</span> Get</h4>
<div class="outline-text-4" id="text-2-5-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>);
@ -1693,10 +1693,10 @@ rc = qmckl_get_electron_ee_potential(context, &amp;(ee_pot[0]));
</div>
</div>
<div id="outline-container-orgaf93fd7" class="outline-4">
<h4 id="orgaf93fd7"><span class="section-number-4">2.5.2</span> Compute</h4>
<div id="outline-container-orgf83b8b2" class="outline-4">
<h4 id="orgf83b8b2"><span class="section-number-4">2.5.2</span> Compute</h4>
<div class="outline-text-4" id="text-2-5-2">
<table id="orgab56aab" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org9048a2a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1821,8 +1821,8 @@ rc = qmckl_get_electron_ee_potential(context, &amp;(ee_pot[0]));
</div>
</div>
<div id="outline-container-org17b175c" class="outline-4">
<h4 id="org17b175c"><span class="section-number-4">2.5.3</span> Test</h4>
<div id="outline-container-org6f55f1b" class="outline-4">
<h4 id="org6f55f1b"><span class="section-number-4">2.5.3</span> Test</h4>
<div class="outline-text-4" id="text-2-5-3">
<div class="org-src-container">
<pre class="src src-c">
@ -1870,8 +1870,8 @@ rc = qmckl_get_electron_en_distance(context, &amp;(en_distance[0][0][0]));
</div>
</div>
<div id="outline-container-org4baa35d" class="outline-3">
<h3 id="org4baa35d"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
<div id="outline-container-org2eea86a" class="outline-3">
<h3 id="org2eea86a"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
<div class="outline-text-3" id="text-2-6">
<p>
<code>en_distance_rescaled</code> stores the matrix of the rescaled distances between
@ -1889,8 +1889,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
</p>
</div>
<div id="outline-container-org41a3d17" class="outline-4">
<h4 id="org41a3d17"><span class="section-number-4">2.6.1</span> Get</h4>
<div id="outline-container-org2ecb9b6" class="outline-4">
<h4 id="org2ecb9b6"><span class="section-number-4">2.6.1</span> Get</h4>
<div class="outline-text-4" id="text-2-6-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance_rescaled</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance_rescaled</span>);
@ -1900,10 +1900,10 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
</div>
<div id="outline-container-org9ff11f3" class="outline-4">
<h4 id="org9ff11f3"><span class="section-number-4">2.6.2</span> Compute</h4>
<div id="outline-container-org60a7484" class="outline-4">
<h4 id="org60a7484"><span class="section-number-4">2.6.2</span> Compute</h4>
<div class="outline-text-4" id="text-2-6-2">
<table id="orge206815" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org786dc22" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -2043,8 +2043,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
</div>
</div>
<div id="outline-container-orgf2d0ed6" class="outline-4">
<h4 id="orgf2d0ed6"><span class="section-number-4">2.6.3</span> Test</h4>
<div id="outline-container-org370d509" class="outline-4">
<h4 id="org370d509"><span class="section-number-4">2.6.3</span> Test</h4>
<div class="outline-text-4" id="text-2-6-3">
<div class="org-src-container">
<pre class="src src-c">
@ -2092,8 +2092,8 @@ rc = qmckl_get_electron_en_distance_rescaled(context, &amp;(en_distance_rescaled
</div>
</div>
<div id="outline-container-org0cf6643" class="outline-3">
<h3 id="org0cf6643"><span class="section-number-3">2.7</span> Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</h3>
<div id="outline-container-orga71d3b3" class="outline-3">
<h3 id="orga71d3b3"><span class="section-number-3">2.7</span> Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</h3>
<div class="outline-text-3" id="text-2-7">
<p>
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
@ -2105,8 +2105,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
</p>
</div>
<div id="outline-container-org79bdd64" class="outline-4">
<h4 id="org79bdd64"><span class="section-number-4">2.7.1</span> Get</h4>
<div id="outline-container-orgd4f34ed" class="outline-4">
<h4 id="orgd4f34ed"><span class="section-number-4">2.7.1</span> Get</h4>
<div class="outline-text-4" id="text-2-7-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance_rescaled_deriv_e</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance_rescaled_deriv_e</span>);
@ -2115,10 +2115,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
</div>
</div>
<div id="outline-container-org72b0b93" class="outline-4">
<h4 id="org72b0b93"><span class="section-number-4">2.7.2</span> Compute</h4>
<div id="outline-container-orgad425d7" class="outline-4">
<h4 id="orgad425d7"><span class="section-number-4">2.7.2</span> Compute</h4>
<div class="outline-text-4" id="text-2-7-2">
<table id="orgd7d3eda" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgf0d7335" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -2259,8 +2259,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
</div>
</div>
<div id="outline-container-org276b2bd" class="outline-4">
<h4 id="org276b2bd"><span class="section-number-4">2.7.3</span> Test</h4>
<div id="outline-container-org1c0f74d" class="outline-4">
<h4 id="org1c0f74d"><span class="section-number-4">2.7.3</span> Test</h4>
<div class="outline-text-4" id="text-2-7-3">
<div class="org-src-container">
<pre class="src src-c">
@ -2312,8 +2312,8 @@ rc = qmckl_get_electron_en_distance_rescaled_deriv_e(context, &amp;(en_distance_
</div>
</div>
<div id="outline-container-orgae98027" class="outline-3">
<h3 id="orgae98027"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
<div id="outline-container-orgaefaa56" class="outline-3">
<h3 id="orgaefaa56"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
<div class="outline-text-3" id="text-2-8">
<p>
<code>en_potential</code> stores the <code>en</code> potential energy
@ -2331,8 +2331,8 @@ distance and \[Z_A\] is the nuclear charge.
</p>
</div>
<div id="outline-container-org3d8c9ce" class="outline-4">
<h4 id="org3d8c9ce"><span class="section-number-4">2.8.1</span> Get</h4>
<div id="outline-container-org87b55c4" class="outline-4">
<h4 id="org87b55c4"><span class="section-number-4">2.8.1</span> Get</h4>
<div class="outline-text-4" id="text-2-8-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">en_pot</span>);
@ -2341,10 +2341,10 @@ distance and \[Z_A\] is the nuclear charge.
</div>
</div>
<div id="outline-container-orgde32d5e" class="outline-4">
<h4 id="orgde32d5e"><span class="section-number-4">2.8.2</span> Compute</h4>
<div id="outline-container-orgbed050a" class="outline-4">
<h4 id="orgbed050a"><span class="section-number-4">2.8.2</span> Compute</h4>
<div class="outline-text-4" id="text-2-8-2">
<table id="orgce7ca65" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orge037ca7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -2478,8 +2478,8 @@ distance and \[Z_A\] is the nuclear charge.
</div>
</div>
<div id="outline-container-org43114b5" class="outline-4">
<h4 id="org43114b5"><span class="section-number-4">2.8.3</span> Test</h4>
<div id="outline-container-orgfee9999" class="outline-4">
<h4 id="orgfee9999"><span class="section-number-4">2.8.3</span> Test</h4>
<div class="outline-text-4" id="text-2-8-3">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_pot</span>[walk_num];
@ -2492,14 +2492,14 @@ rc = qmckl_get_electron_en_potential(context, &amp;(en_pot[0]));
</div>
</div>
<div id="outline-container-org72ed361" class="outline-3">
<h3 id="org72ed361"><span class="section-number-3">2.9</span> Generate initial coordinates</h3>
<div id="outline-container-orgea98040" class="outline-3">
<h3 id="orgea98040"><span class="section-number-3">2.9</span> Generate initial coordinates</h3>
</div>
</div>
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX CoE</p>
<p class="date">Created: 2022-05-10 Tue 13:51</p>
<p class="date">Created: 2022-05-10 Tue 17:27</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

46
qmckl_error.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2022-05-10 Tue 13:51 -->
<!-- 2022-05-10 Tue 17:27 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Error handling</title>
@ -311,19 +311,19 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#orge456a77">-</a></li>
<li><a href="#org4573272">1. Decoding errors</a></li>
<li><a href="#orgf68970e">2. Data structure in context</a></li>
<li><a href="#org7354bd9">3. Updating errors in the context</a></li>
<li><a href="#orgecd48c1">4. Get the error</a></li>
<li><a href="#org473d595">5. Failing</a></li>
<li><a href="#org669cd51">-</a></li>
<li><a href="#orgfcbd17e">1. Decoding errors</a></li>
<li><a href="#org10f1f40">2. Data structure in context</a></li>
<li><a href="#org1346fe8">3. Updating errors in the context</a></li>
<li><a href="#org44b000f">4. Get the error</a></li>
<li><a href="#org2b8e6f6">5. Failing</a></li>
</ul>
</div>
</div>
<div id="outline-container-orge456a77" class="outline-2">
<h2 id="orge456a77">-</h2>
<div class="outline-text-2" id="text-orge456a77">
<div id="outline-container-org669cd51" class="outline-2">
<h2 id="org669cd51">-</h2>
<div class="outline-text-2" id="text-org669cd51">
<p>
The library should never make the calling programs abort, nor
perform any input/output operations. This decision has to be taken
@ -334,7 +334,7 @@ by the developer of the code calling the library.
All the functions return with an exit code, defined as
</p>
<div class="org-src-container">
<pre class="src src-c" id="org8d8f231"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
<pre class="src src-c" id="org6615bcd"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
</pre>
</div>
@ -351,7 +351,7 @@ error code is returned to the program.
Here is the complete list of exit codes.
</p>
<table id="org1807c65" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org9bfff23" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -553,8 +553,8 @@ string is assumed to be large enough to contain the error message
</div>
</div>
<div id="outline-container-org4573272" class="outline-2">
<h2 id="org4573272"><span class="section-number-2">1</span> Decoding errors</h2>
<div id="outline-container-orgfcbd17e" class="outline-2">
<h2 id="orgfcbd17e"><span class="section-number-2">1</span> Decoding errors</h2>
<div class="outline-text-2" id="text-1">
<p>
To decode the error messages, <code>qmckl_string_of_error</code> converts an
@ -572,8 +572,8 @@ The text strings are extracted from the previous table.
</p>
</div>
</div>
<div id="outline-container-orgf68970e" class="outline-2">
<h2 id="orgf68970e"><span class="section-number-2">2</span> Data structure in context</h2>
<div id="outline-container-org10f1f40" class="outline-2">
<h2 id="org10f1f40"><span class="section-number-2">2</span> Data structure in context</h2>
<div class="outline-text-2" id="text-2">
<p>
The strings are declared internally with a maximum fixed size to avoid
@ -596,8 +596,8 @@ dynamic memory allocation.
</div>
</div>
<div id="outline-container-org7354bd9" class="outline-2">
<h2 id="org7354bd9"><span class="section-number-2">3</span> Updating errors in the context</h2>
<div id="outline-container-org1346fe8" class="outline-2">
<h2 id="org1346fe8"><span class="section-number-2">3</span> Updating errors in the context</h2>
<div class="outline-text-2" id="text-3">
<p>
The error is updated in the context using <code>qmckl_set_error</code>.
@ -616,8 +616,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
</div>
</div>
</div>
<div id="outline-container-orgecd48c1" class="outline-2">
<h2 id="orgecd48c1"><span class="section-number-2">4</span> Get the error</h2>
<div id="outline-container-org44b000f" class="outline-2">
<h2 id="org44b000f"><span class="section-number-2">4</span> Get the error</h2>
<div class="outline-text-2" id="text-4">
<p>
Upon error, the error type and message can be obtained from the
@ -636,8 +636,8 @@ function name and message is mandatory.
</div>
</div>
</div>
<div id="outline-container-org473d595" class="outline-2">
<h2 id="org473d595"><span class="section-number-2">5</span> Failing</h2>
<div id="outline-container-org2b8e6f6" class="outline-2">
<h2 id="org2b8e6f6"><span class="section-number-2">5</span> Failing</h2>
<div class="outline-text-2" id="text-5">
<p>
To make a function fail, the <code>qmckl_failwith</code> function should be
@ -676,7 +676,7 @@ For example, this function can be used as
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX CoE</p>
<p class="date">Created: 2022-05-10 Tue 13:51</p>
<p class="date">Created: 2022-05-10 Tue 17:27</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

408
qmckl_jastrow.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2022-05-10 Tue 13:51 -->
<!-- 2022-05-10 Tue 17:26 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Jastrow Factor</title>
@ -333,105 +333,105 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#org3e4b118">1. Introduction</a></li>
<li><a href="#orgdb86c90">2. Context</a>
<li><a href="#org335a1d7">1. Introduction</a></li>
<li><a href="#org659a246">2. Context</a>
<ul>
<li><a href="#org73eb1b3">2.1. Data structure</a></li>
<li><a href="#orgbadc478">2.2. Access functions</a></li>
<li><a href="#org11a777f">2.3. Initialization functions</a></li>
<li><a href="#org7787b1b">2.4. Test</a></li>
<li><a href="#orgca4a457">2.1. Data structure</a></li>
<li><a href="#org22338aa">2.2. Access functions</a></li>
<li><a href="#orgc6b5bc1">2.3. Initialization functions</a></li>
<li><a href="#org1dd0f2b">2.4. Test</a></li>
</ul>
</li>
<li><a href="#org590beeb">3. Computation</a>
<li><a href="#org7eb9510">3. Computation</a>
<ul>
<li><a href="#orgcc3d3da">3.1. Asymptotic component for \(J_{ee}\)</a>
<li><a href="#org4089c76">3.1. Asymptotic component for \(J_{ee}\)</a>
<ul>
<li><a href="#org72b59c5">3.1.1. Get</a></li>
<li><a href="#orgbbc5841">3.1.2. Compute</a></li>
<li><a href="#orgf2439ec">3.1.3. Test</a></li>
<li><a href="#org5564b61">3.1.1. Get</a></li>
<li><a href="#orga54facb">3.1.2. Compute</a></li>
<li><a href="#org2e7452b">3.1.3. Test</a></li>
</ul>
</li>
<li><a href="#org017da3c">3.2. Electron-electron component \(f_{ee}\)</a>
<li><a href="#org5ecaf54">3.2. Electron-electron component \(f_{ee}\)</a>
<ul>
<li><a href="#orgb9a9607">3.2.1. Get</a></li>
<li><a href="#org2916b14">3.2.2. Compute</a></li>
<li><a href="#org460ab2e">3.2.3. Test</a></li>
<li><a href="#org7a95fb4">3.2.1. Get</a></li>
<li><a href="#orga03123d">3.2.2. Compute</a></li>
<li><a href="#org8aeaf57">3.2.3. Test</a></li>
</ul>
</li>
<li><a href="#org96cb670">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
<li><a href="#org8f91085">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
<ul>
<li><a href="#org29b0228">3.3.1. Get</a></li>
<li><a href="#orgbed79df">3.3.2. Compute</a></li>
<li><a href="#org0c03aad">3.3.3. Test</a></li>
<li><a href="#orgda5bf52">3.3.1. Get</a></li>
<li><a href="#orgfd0490c">3.3.2. Compute</a></li>
<li><a href="#org9123bf0">3.3.3. Test</a></li>
</ul>
</li>
<li><a href="#org08a2a15">3.4. Electron-nucleus component \(f_{en}\)</a>
<li><a href="#org95ef06a">3.4. Electron-nucleus component \(f_{en}\)</a>
<ul>
<li><a href="#org22e5b34">3.4.1. Get</a></li>
<li><a href="#org3961e6a">3.4.2. Compute</a></li>
<li><a href="#org8707f60">3.4.3. Test</a></li>
<li><a href="#orgb0c5fac">3.4.1. Get</a></li>
<li><a href="#orga82e89d">3.4.2. Compute</a></li>
<li><a href="#org3938b81">3.4.3. Test</a></li>
</ul>
</li>
<li><a href="#org9e90fb4">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
<li><a href="#org3c1bc31">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
<ul>
<li><a href="#org612bbf1">3.5.1. Get</a></li>
<li><a href="#org2938ecf">3.5.2. Compute</a></li>
<li><a href="#org56fef01">3.5.3. Test</a></li>
<li><a href="#orgccdf540">3.5.1. Get</a></li>
<li><a href="#orgce4e19c">3.5.2. Compute</a></li>
<li><a href="#orgff6f72d">3.5.3. Test</a></li>
</ul>
</li>
<li><a href="#orgd590850">3.6. Electron-electron rescaled distances for each order</a>
<li><a href="#org6f45ff0">3.6. Electron-electron rescaled distances for each order</a>
<ul>
<li><a href="#org0a3271f">3.6.1. Get</a></li>
<li><a href="#orgf74467e">3.6.2. Compute</a></li>
<li><a href="#orgc8acd5b">3.6.3. Test</a></li>
<li><a href="#orgd1aee58">3.6.1. Get</a></li>
<li><a href="#org879ff3e">3.6.2. Compute</a></li>
<li><a href="#orgc42251c">3.6.3. Test</a></li>
</ul>
</li>
<li><a href="#org24c7ce0">3.7. Electron-electron rescaled distances for each order and derivatives</a>
<li><a href="#org460bb06">3.7. Electron-electron rescaled distances for each order and derivatives</a>
<ul>
<li><a href="#org4cc4183">3.7.1. Get</a></li>
<li><a href="#orga7a7617">3.7.2. Compute</a></li>
<li><a href="#org735d96e">3.7.3. Test</a></li>
<li><a href="#orgc5edac3">3.7.1. Get</a></li>
<li><a href="#orge56c0bf">3.7.2. Compute</a></li>
<li><a href="#orgde82bdd">3.7.3. Test</a></li>
</ul>
</li>
<li><a href="#org4947d1a">3.8. Electron-nucleus rescaled distances for each order</a>
<li><a href="#org62b10cf">3.8. Electron-nucleus rescaled distances for each order</a>
<ul>
<li><a href="#org67bb561">3.8.1. Get</a></li>
<li><a href="#orga5eb00d">3.8.2. Compute</a></li>
<li><a href="#org57bfb14">3.8.3. Test</a></li>
<li><a href="#orgdb7d075">3.8.1. Get</a></li>
<li><a href="#orgab4ebe7">3.8.2. Compute</a></li>
<li><a href="#org0fe5001">3.8.3. Test</a></li>
</ul>
</li>
<li><a href="#org199eba1">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
<li><a href="#org330a868">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
<ul>
<li><a href="#org026680e">3.9.1. Get</a></li>
<li><a href="#org46858bb">3.9.2. Compute</a></li>
<li><a href="#org2961ad9">3.9.3. Test</a></li>
<li><a href="#orge1462e0">3.9.1. Get</a></li>
<li><a href="#org2f7a6d0">3.9.2. Compute</a></li>
<li><a href="#org92bad98">3.9.3. Test</a></li>
</ul>
</li>
<li><a href="#org39c8677">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
<li><a href="#org241f1df">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
<ul>
<li><a href="#org412887e">3.10.1. Get</a></li>
<li><a href="#orgc83d074">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
<li><a href="#orgbe9ab0b">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
<li><a href="#orgdd7490b">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
<li><a href="#orgb0ab799">3.10.5. Compute tmp<sub>c</sub></a></li>
<li><a href="#orge109de7">3.10.6. Compute dtmp<sub>c</sub></a></li>
<li><a href="#org48ce989">3.10.7. Test</a></li>
<li><a href="#org06e4c6d">3.10.1. Get</a></li>
<li><a href="#org65e9171">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
<li><a href="#orgccde678">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
<li><a href="#org1727c98">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
<li><a href="#org9234b05">3.10.5. Compute tmp<sub>c</sub></a></li>
<li><a href="#org109f275">3.10.6. Compute dtmp<sub>c</sub></a></li>
<li><a href="#org20f5e42">3.10.7. Test</a></li>
</ul>
</li>
<li><a href="#org69069b5">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
<li><a href="#orga4258e9">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
<ul>
<li><a href="#org7fe514e">3.11.1. Get</a></li>
<li><a href="#org3f1de9c">3.11.2. Compute naive</a></li>
<li><a href="#orgcbacb58">3.11.3. Compute</a></li>
<li><a href="#orgd44d9fc">3.11.4. Test</a></li>
<li><a href="#org155e7f0">3.11.1. Get</a></li>
<li><a href="#org2d8429c">3.11.2. Compute naive</a></li>
<li><a href="#org30c00fc">3.11.3. Compute</a></li>
<li><a href="#org586c9ba">3.11.4. Test</a></li>
</ul>
</li>
<li><a href="#org0792f44">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
<li><a href="#orgfa0b1eb">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
<ul>
<li><a href="#org583608d">3.12.1. Get</a></li>
<li><a href="#org3a3d32d">3.12.2. Compute Naive</a></li>
<li><a href="#org1300310">3.12.3. Compute</a></li>
<li><a href="#org067911c">3.12.4. Test</a></li>
<li><a href="#org0374625">3.12.1. Get</a></li>
<li><a href="#org718b35d">3.12.2. Compute Naive</a></li>
<li><a href="#org9e492a1">3.12.3. Compute</a></li>
<li><a href="#orgf44139e">3.12.4. Test</a></li>
</ul>
</li>
</ul>
@ -440,8 +440,8 @@ for the JavaScript code in this tag.
</div>
</div>
<div id="outline-container-org3e4b118" class="outline-2">
<h2 id="org3e4b118"><span class="section-number-2">1</span> Introduction</h2>
<div id="outline-container-org335a1d7" class="outline-2">
<h2 id="org335a1d7"><span class="section-number-2">1</span> Introduction</h2>
<div class="outline-text-2" id="text-1">
<p>
The Jastrow factor depends on the electronic (\(\mathbf{r}\)) and
@ -522,14 +522,14 @@ The terms \(J_{\text{ee}}^\infty\) and \(J_{\text{eN}}^\infty\) are shifts to en
</div>
</div>
<div id="outline-container-orgdb86c90" class="outline-2">
<h2 id="orgdb86c90"><span class="section-number-2">2</span> Context</h2>
<div id="outline-container-org659a246" class="outline-2">
<h2 id="org659a246"><span class="section-number-2">2</span> Context</h2>
<div class="outline-text-2" id="text-2">
<p>
The following data stored in the context:
</p>
<table id="orgaf28e8c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org7260440" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -833,8 +833,8 @@ computed data:
</table>
</div>
<div id="outline-container-org73eb1b3" class="outline-3">
<h3 id="org73eb1b3"><span class="section-number-3">2.1</span> Data structure</h3>
<div id="outline-container-orgca4a457" class="outline-3">
<h3 id="orgca4a457"><span class="section-number-3">2.1</span> Data structure</h3>
<div class="outline-text-3" id="text-2-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_jastrow_struct</span>{
@ -925,8 +925,8 @@ this mechanism.
</div>
</div>
<div id="outline-container-orgbadc478" class="outline-3">
<h3 id="orgbadc478"><span class="section-number-3">2.2</span> Access functions</h3>
<div id="outline-container-org22338aa" class="outline-3">
<h3 id="org22338aa"><span class="section-number-3">2.2</span> Access functions</h3>
<div class="outline-text-3" id="text-2-2">
<p>
Along with these core functions, calculation of the jastrow factor
@ -946,8 +946,8 @@ function returns <code>true</code>.
</div>
</div>
<div id="outline-container-org11a777f" class="outline-3">
<h3 id="org11a777f"><span class="section-number-3">2.3</span> Initialization functions</h3>
<div id="outline-container-orgc6b5bc1" class="outline-3">
<h3 id="orgc6b5bc1"><span class="section-number-3">2.3</span> Initialization functions</h3>
<div class="outline-text-3" id="text-2-3">
<p>
To prepare for the Jastrow and its derivative, all the following functions need to be
@ -972,8 +972,8 @@ are precontracted using BLAS LEVEL 3 operations for an optimal flop count.
</div>
</div>
<div id="outline-container-org7787b1b" class="outline-3">
<h3 id="org7787b1b"><span class="section-number-3">2.4</span> Test</h3>
<div id="outline-container-org1dd0f2b" class="outline-3">
<h3 id="org1dd0f2b"><span class="section-number-3">2.4</span> Test</h3>
<div class="outline-text-3" id="text-2-4">
<div class="org-src-container">
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
@ -1149,8 +1149,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, nucl_num);
</div>
</div>
<div id="outline-container-org590beeb" class="outline-2">
<h2 id="org590beeb"><span class="section-number-2">3</span> Computation</h2>
<div id="outline-container-org7eb9510" class="outline-2">
<h2 id="org7eb9510"><span class="section-number-2">3</span> Computation</h2>
<div class="outline-text-2" id="text-3">
<p>
The computed data is stored in the context so that it can be reused
@ -1163,8 +1163,8 @@ current date is stored.
</p>
</div>
<div id="outline-container-orgcc3d3da" class="outline-3">
<h3 id="orgcc3d3da"><span class="section-number-3">3.1</span> Asymptotic component for \(J_{ee}\)</h3>
<div id="outline-container-org4089c76" class="outline-3">
<h3 id="org4089c76"><span class="section-number-3">3.1</span> Asymptotic component for \(J_{ee}\)</h3>
<div class="outline-text-3" id="text-3-1">
<p>
Calculate the asymptotic component <code>asymp_jasb</code> to be substracted from the final
@ -1179,8 +1179,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
</p>
</div>
<div id="outline-container-org72b59c5" class="outline-4">
<h4 id="org72b59c5"><span class="section-number-4">3.1.1</span> Get</h4>
<div id="outline-container-org5564b61" class="outline-4">
<h4 id="org5564b61"><span class="section-number-4">3.1.1</span> Get</h4>
<div class="outline-text-4" id="text-3-1-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
@ -1192,10 +1192,10 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
</div>
</div>
<div id="outline-container-orgbbc5841" class="outline-4">
<h4 id="orgbbc5841"><span class="section-number-4">3.1.2</span> Compute</h4>
<div id="outline-container-orga54facb" class="outline-4">
<h4 id="orga54facb"><span class="section-number-4">3.1.2</span> Compute</h4>
<div class="outline-text-4" id="text-3-1-2">
<table id="orgd791c05" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orge728b37" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1331,8 +1331,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
</div>
</div>
<div id="outline-container-orgf2439ec" class="outline-4">
<h4 id="orgf2439ec"><span class="section-number-4">3.1.3</span> Test</h4>
<div id="outline-container-org2e7452b" class="outline-4">
<h4 id="org2e7452b"><span class="section-number-4">3.1.3</span> Test</h4>
<div class="outline-text-4" id="text-3-1-3">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
@ -1383,8 +1383,8 @@ rc = qmckl_get_jastrow_asymp_jasb(context, asymp_jasb,2);
</div>
</div>
<div id="outline-container-org017da3c" class="outline-3">
<h3 id="org017da3c"><span class="section-number-3">3.2</span> Electron-electron component \(f_{ee}\)</h3>
<div id="outline-container-org5ecaf54" class="outline-3">
<h3 id="org5ecaf54"><span class="section-number-3">3.2</span> Electron-electron component \(f_{ee}\)</h3>
<div class="outline-text-3" id="text-3-2">
<p>
Calculate the electron-electron jastrow component <code>factor_ee</code> using the <code>asymp_jasb</code>
@ -1399,8 +1399,8 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
</div>
<div id="outline-container-orgb9a9607" class="outline-4">
<h4 id="orgb9a9607"><span class="section-number-4">3.2.1</span> Get</h4>
<div id="outline-container-org7a95fb4" class="outline-4">
<h4 id="org7a95fb4"><span class="section-number-4">3.2.1</span> Get</h4>
<div class="outline-text-4" id="text-3-2-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
@ -1412,10 +1412,10 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
</div>
</div>
<div id="outline-container-org2916b14" class="outline-4">
<h4 id="org2916b14"><span class="section-number-4">3.2.2</span> Compute</h4>
<div id="outline-container-orga03123d" class="outline-4">
<h4 id="orga03123d"><span class="section-number-4">3.2.2</span> Compute</h4>
<div class="outline-text-4" id="text-3-2-2">
<table id="org5b7d709" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgc1bba2f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1642,8 +1642,8 @@ 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-org460ab2e" class="outline-4">
<h4 id="org460ab2e"><span class="section-number-4">3.2.3</span> Test</h4>
<div id="outline-container-org8aeaf57" class="outline-4">
<h4 id="org8aeaf57"><span class="section-number-4">3.2.3</span> Test</h4>
<div class="outline-text-4" id="text-3-2-3">
<div class="org-src-container">
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
@ -1661,8 +1661,8 @@ rc = qmckl_get_jastrow_factor_ee(context, factor_ee, walk_num);
</div>
</div>
<div id="outline-container-org96cb670" class="outline-3">
<h3 id="org96cb670"><span class="section-number-3">3.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
<div id="outline-container-org8f91085" class="outline-3">
<h3 id="org8f91085"><span class="section-number-3">3.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
<div class="outline-text-3" id="text-3-3">
<p>
Calculate the derivative of the <code>factor_ee</code> using the <code>ee_distance_rescaled</code> and
@ -1677,8 +1677,8 @@ TODO: Add equation
</div>
<div id="outline-container-org29b0228" class="outline-4">
<h4 id="org29b0228"><span class="section-number-4">3.3.1</span> Get</h4>
<div id="outline-container-orgda5bf52" class="outline-4">
<h4 id="orgda5bf52"><span class="section-number-4">3.3.1</span> Get</h4>
<div class="outline-text-4" id="text-3-3-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
@ -1690,10 +1690,10 @@ TODO: Add equation
</div>
</div>
<div id="outline-container-orgbed79df" class="outline-4">
<h4 id="orgbed79df"><span class="section-number-4">3.3.2</span> Compute</h4>
<div id="outline-container-orgfd0490c" class="outline-4">
<h4 id="orgfd0490c"><span class="section-number-4">3.3.2</span> Compute</h4>
<div class="outline-text-4" id="text-3-3-2">
<table id="orgf8aa75d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgd81a62e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -2055,8 +2055,8 @@ TODO: Add equation
<div id="outline-container-org0c03aad" class="outline-4">
<h4 id="org0c03aad"><span class="section-number-4">3.3.3</span> Test</h4>
<div id="outline-container-org9123bf0" class="outline-4">
<h4 id="org9123bf0"><span class="section-number-4">3.3.3</span> Test</h4>
<div class="outline-text-4" id="text-3-3-3">
<div class="org-src-container">
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
@ -2077,8 +2077,8 @@ rc = qmckl_get_jastrow_factor_ee_deriv_e(context, &amp;(factor_ee_deriv_e[0][0][
</div>
</div>
<div id="outline-container-org08a2a15" class="outline-3">
<h3 id="org08a2a15"><span class="section-number-3">3.4</span> Electron-nucleus component \(f_{en}\)</h3>
<div id="outline-container-org95ef06a" class="outline-3">
<h3 id="org95ef06a"><span class="section-number-3">3.4</span> Electron-nucleus component \(f_{en}\)</h3>
<div class="outline-text-3" id="text-3-4">
<p>
Calculate the electron-electron jastrow component <code>factor_en</code> using the <code>aord_vector</code>
@ -2093,8 +2093,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
</div>
<div id="outline-container-org22e5b34" class="outline-4">
<h4 id="org22e5b34"><span class="section-number-4">3.4.1</span> Get</h4>
<div id="outline-container-orgb0c5fac" class="outline-4">
<h4 id="orgb0c5fac"><span class="section-number-4">3.4.1</span> Get</h4>
<div class="outline-text-4" id="text-3-4-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
@ -2106,10 +2106,10 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
</div>
</div>
<div id="outline-container-org3961e6a" class="outline-4">
<h4 id="org3961e6a"><span class="section-number-4">3.4.2</span> Compute</h4>
<div id="outline-container-orga82e89d" class="outline-4">
<h4 id="orga82e89d"><span class="section-number-4">3.4.2</span> Compute</h4>
<div class="outline-text-4" id="text-3-4-2">
<table id="org482e8cd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org8eff4ff" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -2362,8 +2362,8 @@ 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-org8707f60" class="outline-4">
<h4 id="org8707f60"><span class="section-number-4">3.4.3</span> Test</h4>
<div id="outline-container-org3938b81" class="outline-4">
<h4 id="org3938b81"><span class="section-number-4">3.4.3</span> Test</h4>
<div class="outline-text-4" id="text-3-4-3">
<div class="org-src-container">
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
@ -2381,8 +2381,8 @@ rc = qmckl_get_jastrow_factor_en(context, factor_en,walk_num);
</div>
</div>
<div id="outline-container-org9e90fb4" class="outline-3">
<h3 id="org9e90fb4"><span class="section-number-3">3.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
<div id="outline-container-org3c1bc31" class="outline-3">
<h3 id="org3c1bc31"><span class="section-number-3">3.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
<div class="outline-text-3" id="text-3-5">
<p>
Calculate the electron-electron jastrow component <code>factor_en_deriv_e</code> derivative
@ -2395,8 +2395,8 @@ TODO: write equations.
</p>
</div>
<div id="outline-container-org612bbf1" class="outline-4">
<h4 id="org612bbf1"><span class="section-number-4">3.5.1</span> Get</h4>
<div id="outline-container-orgccdf540" class="outline-4">
<h4 id="orgccdf540"><span class="section-number-4">3.5.1</span> Get</h4>
<div class="outline-text-4" id="text-3-5-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
@ -2408,10 +2408,10 @@ TODO: write equations.
</div>
</div>
<div id="outline-container-org2938ecf" class="outline-4">
<h4 id="org2938ecf"><span class="section-number-4">3.5.2</span> Compute</h4>
<div id="outline-container-orgce4e19c" class="outline-4">
<h4 id="orgce4e19c"><span class="section-number-4">3.5.2</span> Compute</h4>
<div class="outline-text-4" id="text-3-5-2">
<table id="org8b6edad" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org8b149e3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -2616,8 +2616,8 @@ TODO: write equations.
</div>
</div>
<div id="outline-container-org56fef01" class="outline-4">
<h4 id="org56fef01"><span class="section-number-4">3.5.3</span> Test</h4>
<div id="outline-container-orgff6f72d" class="outline-4">
<h4 id="orgff6f72d"><span class="section-number-4">3.5.3</span> Test</h4>
<div class="outline-text-4" id="text-3-5-3">
<div class="org-src-container">
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
@ -2639,8 +2639,8 @@ rc = qmckl_get_jastrow_factor_en_deriv_e(context, &amp;(factor_en_deriv_e[0][0][
</div>
</div>
<div id="outline-container-orgd590850" class="outline-3">
<h3 id="orgd590850"><span class="section-number-3">3.6</span> Electron-electron rescaled distances for each order</h3>
<div id="outline-container-org6f45ff0" class="outline-3">
<h3 id="org6f45ff0"><span class="section-number-3">3.6</span> Electron-electron rescaled distances for each order</h3>
<div class="outline-text-3" id="text-3-6">
<p>
<code>een_rescaled_e</code> stores the table of the rescaled distances between all
@ -2658,8 +2658,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
</p>
</div>
<div id="outline-container-org0a3271f" class="outline-4">
<h4 id="org0a3271f"><span class="section-number-4">3.6.1</span> Get</h4>
<div id="outline-container-orgd1aee58" class="outline-4">
<h4 id="orgd1aee58"><span class="section-number-4">3.6.1</span> Get</h4>
<div class="outline-text-4" id="text-3-6-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
@ -2671,10 +2671,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
</div>
</div>
<div id="outline-container-orgf74467e" class="outline-4">
<h4 id="orgf74467e"><span class="section-number-4">3.6.2</span> Compute</h4>
<div id="outline-container-org879ff3e" class="outline-4">
<h4 id="org879ff3e"><span class="section-number-4">3.6.2</span> Compute</h4>
<div class="outline-text-4" id="text-3-6-2">
<table id="orgdfe8446" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgf216386" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -3003,8 +3003,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
</div>
<div id="outline-container-orgc8acd5b" class="outline-4">
<h4 id="orgc8acd5b"><span class="section-number-4">3.6.3</span> Test</h4>
<div id="outline-container-orgc42251c" class="outline-4">
<h4 id="orgc42251c"><span class="section-number-4">3.6.3</span> Test</h4>
<div class="outline-text-4" id="text-3-6-3">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
@ -3026,8 +3026,8 @@ rc = qmckl_get_jastrow_een_rescaled_e(context, &amp;(een_rescaled_e[0][0][0][0])
</div>
</div>
<div id="outline-container-org24c7ce0" class="outline-3">
<h3 id="org24c7ce0"><span class="section-number-3">3.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
<div id="outline-container-org460bb06" class="outline-3">
<h3 id="org460bb06"><span class="section-number-3">3.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
<div class="outline-text-3" id="text-3-7">
<p>
<code>een_rescaled_e_deriv_e</code> stores the table of the derivatives of the
@ -3042,8 +3042,8 @@ TODO: write formulae
</div>
<div id="outline-container-org4cc4183" class="outline-4">
<h4 id="org4cc4183"><span class="section-number-4">3.7.1</span> Get</h4>
<div id="outline-container-orgc5edac3" class="outline-4">
<h4 id="orgc5edac3"><span class="section-number-4">3.7.1</span> Get</h4>
<div class="outline-text-4" id="text-3-7-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
@ -3055,10 +3055,10 @@ TODO: write formulae
</div>
</div>
<div id="outline-container-orga7a7617" class="outline-4">
<h4 id="orga7a7617"><span class="section-number-4">3.7.2</span> Compute</h4>
<div id="outline-container-orge56c0bf" class="outline-4">
<h4 id="orge56c0bf"><span class="section-number-4">3.7.2</span> Compute</h4>
<div class="outline-text-4" id="text-3-7-2">
<table id="orgc3cf999" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org6c25772" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -3236,8 +3236,8 @@ TODO: write formulae
</div>
</div>
<div id="outline-container-org735d96e" class="outline-4">
<h4 id="org735d96e"><span class="section-number-4">3.7.3</span> Test</h4>
<div id="outline-container-orgde82bdd" class="outline-4">
<h4 id="orgde82bdd"><span class="section-number-4">3.7.3</span> Test</h4>
<div class="outline-text-4" id="text-3-7-3">
<div class="org-src-container">
<pre class="src src-c">//<span style="color: #b22222;">assert(qmckl_electron_provided(context));</span>
@ -3259,8 +3259,8 @@ rc = qmckl_get_jastrow_een_rescaled_e_deriv_e(context,
</div>
</div>
<div id="outline-container-org4947d1a" class="outline-3">
<h3 id="org4947d1a"><span class="section-number-3">3.8</span> Electron-nucleus rescaled distances for each order</h3>
<div id="outline-container-org62b10cf" class="outline-3">
<h3 id="org62b10cf"><span class="section-number-3">3.8</span> Electron-nucleus rescaled distances for each order</h3>
<div class="outline-text-3" id="text-3-8">
<p>
<code>een_rescaled_n</code> stores the table of the rescaled distances between
@ -3278,8 +3278,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
</p>
</div>
<div id="outline-container-org67bb561" class="outline-4">
<h4 id="org67bb561"><span class="section-number-4">3.8.1</span> Get</h4>
<div id="outline-container-orgdb7d075" class="outline-4">
<h4 id="orgdb7d075"><span class="section-number-4">3.8.1</span> Get</h4>
<div class="outline-text-4" id="text-3-8-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
@ -3291,10 +3291,10 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
</div>
</div>
<div id="outline-container-orga5eb00d" class="outline-4">
<h4 id="orga5eb00d"><span class="section-number-4">3.8.2</span> Compute</h4>
<div id="outline-container-orgab4ebe7" class="outline-4">
<h4 id="orgab4ebe7"><span class="section-number-4">3.8.2</span> Compute</h4>
<div class="outline-text-4" id="text-3-8-2">
<table id="org5d6e293" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org77a5512" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -3511,8 +3511,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
</div>
</div>
<div id="outline-container-org57bfb14" class="outline-4">
<h4 id="org57bfb14"><span class="section-number-4">3.8.3</span> Test</h4>
<div id="outline-container-org0fe5001" class="outline-4">
<h4 id="org0fe5001"><span class="section-number-4">3.8.3</span> Test</h4>
<div class="outline-text-4" id="text-3-8-3">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
@ -3534,8 +3534,8 @@ rc = qmckl_get_jastrow_een_rescaled_n(context, &amp;(een_rescaled_n[0][0][0][0])
</div>
</div>
<div id="outline-container-org199eba1" class="outline-3">
<h3 id="org199eba1"><span class="section-number-3">3.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
<div id="outline-container-org330a868" class="outline-3">
<h3 id="org330a868"><span class="section-number-3">3.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
<div class="outline-text-3" id="text-3-9">
<p>
<code>een_rescaled_n_deriv_e</code> stores the table of the rescaled distances between
@ -3544,8 +3544,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
</div>
<div id="outline-container-org026680e" class="outline-4">
<h4 id="org026680e"><span class="section-number-4">3.9.1</span> Get</h4>
<div id="outline-container-orge1462e0" class="outline-4">
<h4 id="orge1462e0"><span class="section-number-4">3.9.1</span> Get</h4>
<div class="outline-text-4" id="text-3-9-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
@ -3557,10 +3557,10 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
</div>
</div>
<div id="outline-container-org46858bb" class="outline-4">
<h4 id="org46858bb"><span class="section-number-4">3.9.2</span> Compute</h4>
<div id="outline-container-org2f7a6d0" class="outline-4">
<h4 id="org2f7a6d0"><span class="section-number-4">3.9.2</span> Compute</h4>
<div class="outline-text-4" id="text-3-9-2">
<table id="org0818a02" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgc70e2dd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -3760,8 +3760,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
</div>
</div>
<div id="outline-container-org2961ad9" class="outline-4">
<h4 id="org2961ad9"><span class="section-number-4">3.9.3</span> Test</h4>
<div id="outline-container-org92bad98" class="outline-4">
<h4 id="org92bad98"><span class="section-number-4">3.9.3</span> Test</h4>
<div class="outline-text-4" id="text-3-9-3">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
@ -3784,8 +3784,8 @@ rc = qmckl_get_jastrow_een_rescaled_n_deriv_e(context, &amp;(een_rescaled_n_deri
</div>
</div>
<div id="outline-container-org39c8677" class="outline-3">
<h3 id="org39c8677"><span class="section-number-3">3.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
<div id="outline-container-org241f1df" class="outline-3">
<h3 id="org241f1df"><span class="section-number-3">3.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
<div class="outline-text-3" id="text-3-10">
<p>
Prepare <code>cord_vect_full</code> and <code>lkpm_combined_index</code> tables required for the
@ -3794,8 +3794,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
</p>
</div>
<div id="outline-container-org412887e" class="outline-4">
<h4 id="org412887e"><span class="section-number-4">3.10.1</span> Get</h4>
<div id="outline-container-org06e4c6d" class="outline-4">
<h4 id="org06e4c6d"><span class="section-number-4">3.10.1</span> Get</h4>
<div class="outline-text-4" id="text-3-10-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_dim_cord_vect</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">int64_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">dim_cord_vect</span>);
@ -3808,10 +3808,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
</div>
</div>
<div id="outline-container-orgc83d074" class="outline-4">
<h4 id="orgc83d074"><span class="section-number-4">3.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
<div id="outline-container-org65e9171" class="outline-4">
<h4 id="org65e9171"><span class="section-number-4">3.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
<div class="outline-text-4" id="text-3-10-2">
<table id="orga56109e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org3cfedcc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -3939,10 +3939,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
</div>
</div>
<div id="outline-container-orgbe9ab0b" class="outline-4">
<h4 id="orgbe9ab0b"><span class="section-number-4">3.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
<div id="outline-container-orgccde678" class="outline-4">
<h4 id="orgccde678"><span class="section-number-4">3.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
<div class="outline-text-4" id="text-3-10-3">
<table id="orgf30eada" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org6b992b5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -4147,10 +4147,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
<div id="outline-container-orgdd7490b" class="outline-4">
<h4 id="orgdd7490b"><span class="section-number-4">3.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
<div id="outline-container-org1727c98" class="outline-4">
<h4 id="org1727c98"><span class="section-number-4">3.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
<div class="outline-text-4" id="text-3-10-4">
<table id="org1f45ca6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org2d055a2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -4306,10 +4306,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
</div>
</div>
<div id="outline-container-orgb0ab799" class="outline-4">
<h4 id="orgb0ab799"><span class="section-number-4">3.10.5</span> Compute tmp<sub>c</sub></h4>
<div id="outline-container-org9234b05" class="outline-4">
<h4 id="org9234b05"><span class="section-number-4">3.10.5</span> Compute tmp<sub>c</sub></h4>
<div class="outline-text-4" id="text-3-10-5">
<table id="org965e16e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org3b4deab" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -4492,10 +4492,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
</div>
<div id="outline-container-orge109de7" class="outline-4">
<h4 id="orge109de7"><span class="section-number-4">3.10.6</span> Compute dtmp<sub>c</sub></h4>
<div id="outline-container-org109f275" class="outline-4">
<h4 id="org109f275"><span class="section-number-4">3.10.6</span> Compute dtmp<sub>c</sub></h4>
<div class="outline-text-4" id="text-3-10-6">
<table id="orgc0ad22c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org3d95013" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -4668,8 +4668,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
</div>
</div>
<div id="outline-container-org48ce989" class="outline-4">
<h4 id="org48ce989"><span class="section-number-4">3.10.7</span> Test</h4>
<div id="outline-container-org20f5e42" class="outline-4">
<h4 id="org20f5e42"><span class="section-number-4">3.10.7</span> Test</h4>
<div class="outline-text-4" id="text-3-10-7">
<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>));
@ -4692,8 +4692,8 @@ printf(<span style="color: #8b2252;">"%e\n%e\n"</span>, tmp_c[0][1][0][0][0],0.2
</div>
</div>
<div id="outline-container-org69069b5" class="outline-3">
<h3 id="org69069b5"><span class="section-number-3">3.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
<div id="outline-container-orga4258e9" class="outline-3">
<h3 id="orga4258e9"><span class="section-number-3">3.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
<div class="outline-text-3" id="text-3-11">
<p>
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een</code>
@ -4705,8 +4705,8 @@ TODO: write equations.
</p>
</div>
<div id="outline-container-org7fe514e" class="outline-4">
<h4 id="org7fe514e"><span class="section-number-4">3.11.1</span> Get</h4>
<div id="outline-container-org155e7f0" class="outline-4">
<h4 id="org155e7f0"><span class="section-number-4">3.11.1</span> Get</h4>
<div class="outline-text-4" id="text-3-11-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
@ -4718,10 +4718,10 @@ TODO: write equations.
</div>
</div>
<div id="outline-container-org3f1de9c" class="outline-4">
<h4 id="org3f1de9c"><span class="section-number-4">3.11.2</span> Compute naive</h4>
<div id="outline-container-org2d8429c" class="outline-4">
<h4 id="org2d8429c"><span class="section-number-4">3.11.2</span> Compute naive</h4>
<div class="outline-text-4" id="text-3-11-2">
<table id="orgba2a10d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org39a5455" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -4902,10 +4902,10 @@ TODO: write equations.
</div>
</div>
<div id="outline-container-orgcbacb58" class="outline-4">
<h4 id="orgcbacb58"><span class="section-number-4">3.11.3</span> Compute</h4>
<div id="outline-container-org30c00fc" class="outline-4">
<h4 id="org30c00fc"><span class="section-number-4">3.11.3</span> Compute</h4>
<div class="outline-text-4" id="text-3-11-3">
<table id="org784c002" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org6c1a121" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -5079,8 +5079,8 @@ TODO: write equations.
</div>
</div>
<div id="outline-container-orgd44d9fc" class="outline-4">
<h4 id="orgd44d9fc"><span class="section-number-4">3.11.4</span> Test</h4>
<div id="outline-container-org586c9ba" class="outline-4">
<h4 id="org586c9ba"><span class="section-number-4">3.11.4</span> Test</h4>
<div class="outline-text-4" id="text-3-11-4">
<div class="org-src-container">
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
@ -5097,8 +5097,8 @@ rc = qmckl_get_jastrow_factor_een(context, &amp;(factor_een[0]),walk_num);
</div>
</div>
<div id="outline-container-org0792f44" class="outline-3">
<h3 id="org0792f44"><span class="section-number-3">3.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
<div id="outline-container-orgfa0b1eb" class="outline-3">
<h3 id="orgfa0b1eb"><span class="section-number-3">3.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
<div class="outline-text-3" id="text-3-12">
<p>
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een_deriv_e</code>
@ -5110,8 +5110,8 @@ TODO: write equations.
</p>
</div>
<div id="outline-container-org583608d" class="outline-4">
<h4 id="org583608d"><span class="section-number-4">3.12.1</span> Get</h4>
<div id="outline-container-org0374625" class="outline-4">
<h4 id="org0374625"><span class="section-number-4">3.12.1</span> Get</h4>
<div class="outline-text-4" id="text-3-12-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
@ -5123,10 +5123,10 @@ TODO: write equations.
</div>
</div>
<div id="outline-container-org3a3d32d" class="outline-4">
<h4 id="org3a3d32d"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
<div id="outline-container-org718b35d" class="outline-4">
<h4 id="org718b35d"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
<div class="outline-text-4" id="text-3-12-2">
<table id="org447ed5b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org67ad534" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -5340,10 +5340,10 @@ TODO: write equations.
</div>
</div>
<div id="outline-container-org1300310" class="outline-4">
<h4 id="org1300310"><span class="section-number-4">3.12.3</span> Compute</h4>
<div id="outline-container-org9e492a1" class="outline-4">
<h4 id="org9e492a1"><span class="section-number-4">3.12.3</span> Compute</h4>
<div class="outline-text-4" id="text-3-12-3">
<table id="org83ee197" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org8075eda" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -5551,8 +5551,8 @@ TODO: write equations.
</div>
</div>
<div id="outline-container-org067911c" class="outline-4">
<h4 id="org067911c"><span class="section-number-4">3.12.4</span> Test</h4>
<div id="outline-container-orgf44139e" class="outline-4">
<h4 id="orgf44139e"><span class="section-number-4">3.12.4</span> Test</h4>
<div class="outline-text-4" id="text-3-12-4">
<div class="org-src-container">
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
@ -5571,7 +5571,7 @@ rc = qmckl_get_jastrow_factor_een_deriv_e(context, &amp;(factor_een_deriv_e[0][0
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX CoE</p>
<p class="date">Created: 2022-05-10 Tue 13:51</p>
<p class="date">Created: 2022-05-10 Tue 17:26</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

150
qmckl_local_energy.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2022-05-10 Tue 13:51 -->
<!-- 2022-05-10 Tue 17:27 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Local Energy</title>
@ -333,43 +333,43 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#org2d86990">1. Context</a>
<li><a href="#org0c7a980">1. Context</a>
<ul>
<li><a href="#orgbd0e6e7">1.1. Data structure</a></li>
<li><a href="#orga4ca1e8">1.1. Data structure</a></li>
</ul>
</li>
<li><a href="#orga7487cf">2. Computation</a>
<li><a href="#orgf729c29">2. Computation</a>
<ul>
<li><a href="#org4db5fe9">2.1. Kinetic energy</a>
<li><a href="#org4ebad2a">2.1. Kinetic energy</a>
<ul>
<li><a href="#org9c9d52b">2.1.1. Get</a></li>
<li><a href="#org88cad70">2.1.2. Provide</a></li>
<li><a href="#org30ad24c">2.1.3. Compute kinetic enregy</a></li>
<li><a href="#org9198aa3">2.1.4. Test</a></li>
<li><a href="#orgabae162">2.1.1. Get</a></li>
<li><a href="#org0712aba">2.1.2. Provide</a></li>
<li><a href="#orgeefb4b2">2.1.3. Compute kinetic enregy</a></li>
<li><a href="#org3481871">2.1.4. Test</a></li>
</ul>
</li>
<li><a href="#orgc8fe6fd">2.2. Potential energy</a>
<li><a href="#org10a6c9c">2.2. Potential energy</a>
<ul>
<li><a href="#orge2ec4af">2.2.1. Get</a></li>
<li><a href="#org1fec1ec">2.2.2. Provide</a></li>
<li><a href="#org633757d">2.2.3. Compute potential enregy</a></li>
<li><a href="#org1400173">2.2.4. Test</a></li>
<li><a href="#orgc35f071">2.2.1. Get</a></li>
<li><a href="#org29e9749">2.2.2. Provide</a></li>
<li><a href="#org20462e9">2.2.3. Compute potential enregy</a></li>
<li><a href="#orgf142d59">2.2.4. Test</a></li>
</ul>
</li>
<li><a href="#org8e770a5">2.3. Local energy</a>
<li><a href="#org04fd6dd">2.3. Local energy</a>
<ul>
<li><a href="#orga7628e1">2.3.1. Get</a></li>
<li><a href="#org792b944">2.3.2. Provide</a></li>
<li><a href="#orgdc78a36">2.3.3. Compute local enregy</a></li>
<li><a href="#org48ced71">2.3.4. Test</a></li>
<li><a href="#org796abaf">2.3.1. Get</a></li>
<li><a href="#org4a396bd">2.3.2. Provide</a></li>
<li><a href="#org184c033">2.3.3. Compute local enregy</a></li>
<li><a href="#org3205976">2.3.4. Test</a></li>
</ul>
</li>
<li><a href="#org75c9b11">2.4. Drift vector</a>
<li><a href="#orgef9cee8">2.4. Drift vector</a>
<ul>
<li><a href="#org2ac6a03">2.4.1. Get</a></li>
<li><a href="#org3c53ba3">2.4.2. Provide</a></li>
<li><a href="#org67e3c35">2.4.3. Compute drift vector</a></li>
<li><a href="#org2d99780">2.4.4. Test</a></li>
<li><a href="#org5750e9e">2.4.1. Get</a></li>
<li><a href="#orgdb94e4e">2.4.2. Provide</a></li>
<li><a href="#org17b555c">2.4.3. Compute drift vector</a></li>
<li><a href="#org62ac402">2.4.4. Test</a></li>
</ul>
</li>
</ul>
@ -378,8 +378,8 @@ for the JavaScript code in this tag.
</div>
</div>
<div id="outline-container-org2d86990" class="outline-2">
<h2 id="org2d86990"><span class="section-number-2">1</span> Context</h2>
<div id="outline-container-org0c7a980" class="outline-2">
<h2 id="org0c7a980"><span class="section-number-2">1</span> Context</h2>
<div class="outline-text-2" id="text-1">
<p>
The following arrays are stored in the context:
@ -452,8 +452,8 @@ Computed data:
</table>
</div>
<div id="outline-container-orgbd0e6e7" class="outline-3">
<h3 id="orgbd0e6e7"><span class="section-number-3">1.1</span> Data structure</h3>
<div id="outline-container-orga4ca1e8" class="outline-3">
<h3 id="orga4ca1e8"><span class="section-number-3">1.1</span> Data structure</h3>
<div class="outline-text-3" id="text-1-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_local_energy_struct</span> {
@ -488,12 +488,12 @@ this mechanism.
</div>
</div>
<div id="outline-container-orga7487cf" class="outline-2">
<h2 id="orga7487cf"><span class="section-number-2">2</span> Computation</h2>
<div id="outline-container-orgf729c29" class="outline-2">
<h2 id="orgf729c29"><span class="section-number-2">2</span> Computation</h2>
<div class="outline-text-2" id="text-2">
</div>
<div id="outline-container-org4db5fe9" class="outline-3">
<h3 id="org4db5fe9"><span class="section-number-3">2.1</span> Kinetic energy</h3>
<div id="outline-container-org4ebad2a" class="outline-3">
<h3 id="org4ebad2a"><span class="section-number-3">2.1</span> Kinetic energy</h3>
<div class="outline-text-3" id="text-2-1">
<p>
Where the kinetic energy is given as:
@ -517,8 +517,8 @@ case is given as follows:
</p>
</div>
<div id="outline-container-org9c9d52b" class="outline-4">
<h4 id="org9c9d52b"><span class="section-number-4">2.1.1</span> Get</h4>
<div id="outline-container-orgabae162" class="outline-4">
<h4 id="orgabae162"><span class="section-number-4">2.1.1</span> Get</h4>
<div class="outline-text-4" id="text-2-1-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_kinetic_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">kinetic_energy</span>);
@ -527,14 +527,14 @@ case is given as follows:
</div>
</div>
<div id="outline-container-org88cad70" class="outline-4">
<h4 id="org88cad70"><span class="section-number-4">2.1.2</span> Provide</h4>
<div id="outline-container-org0712aba" class="outline-4">
<h4 id="org0712aba"><span class="section-number-4">2.1.2</span> Provide</h4>
</div>
<div id="outline-container-org30ad24c" class="outline-4">
<h4 id="org30ad24c"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
<div id="outline-container-orgeefb4b2" class="outline-4">
<h4 id="orgeefb4b2"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
<div class="outline-text-4" id="text-2-1-3">
<table id="orga672d03" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgb3f1a84" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -763,12 +763,12 @@ case is given as follows:
</div>
</div>
<div id="outline-container-org9198aa3" class="outline-4">
<h4 id="org9198aa3"><span class="section-number-4">2.1.4</span> Test</h4>
<div id="outline-container-org3481871" class="outline-4">
<h4 id="org3481871"><span class="section-number-4">2.1.4</span> Test</h4>
</div>
</div>
<div id="outline-container-orgc8fe6fd" class="outline-3">
<h3 id="orgc8fe6fd"><span class="section-number-3">2.2</span> Potential energy</h3>
<div id="outline-container-org10a6c9c" class="outline-3">
<h3 id="org10a6c9c"><span class="section-number-3">2.2</span> Potential energy</h3>
<div class="outline-text-3" id="text-2-2">
<p>
The potential energy is the sum of all the following terms
@ -804,8 +804,8 @@ contributions.
</p>
</div>
<div id="outline-container-orge2ec4af" class="outline-4">
<h4 id="orge2ec4af"><span class="section-number-4">2.2.1</span> Get</h4>
<div id="outline-container-orgc35f071" class="outline-4">
<h4 id="orgc35f071"><span class="section-number-4">2.2.1</span> Get</h4>
<div class="outline-text-4" id="text-2-2-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_potential_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">potential_energy</span>);
@ -814,14 +814,14 @@ contributions.
</div>
</div>
<div id="outline-container-org1fec1ec" class="outline-4">
<h4 id="org1fec1ec"><span class="section-number-4">2.2.2</span> Provide</h4>
<div id="outline-container-org29e9749" class="outline-4">
<h4 id="org29e9749"><span class="section-number-4">2.2.2</span> Provide</h4>
</div>
<div id="outline-container-org633757d" class="outline-4">
<h4 id="org633757d"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
<div id="outline-container-org20462e9" class="outline-4">
<h4 id="org20462e9"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
<div class="outline-text-4" id="text-2-2-3">
<table id="orgc8dbffa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgf3ffa7c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -949,12 +949,12 @@ contributions.
</div>
</div>
<div id="outline-container-org1400173" class="outline-4">
<h4 id="org1400173"><span class="section-number-4">2.2.4</span> Test</h4>
<div id="outline-container-orgf142d59" class="outline-4">
<h4 id="orgf142d59"><span class="section-number-4">2.2.4</span> Test</h4>
</div>
</div>
<div id="outline-container-org8e770a5" class="outline-3">
<h3 id="org8e770a5"><span class="section-number-3">2.3</span> Local energy</h3>
<div id="outline-container-org04fd6dd" class="outline-3">
<h3 id="org04fd6dd"><span class="section-number-3">2.3</span> Local energy</h3>
<div class="outline-text-3" id="text-2-3">
<p>
The local energy is the sum of kinetic and potential energies.
@ -968,8 +968,8 @@ E_L = KE + PE
</div>
<div id="outline-container-orga7628e1" class="outline-4">
<h4 id="orga7628e1"><span class="section-number-4">2.3.1</span> Get</h4>
<div id="outline-container-org796abaf" class="outline-4">
<h4 id="org796abaf"><span class="section-number-4">2.3.1</span> Get</h4>
<div class="outline-text-4" id="text-2-3-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_local_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">local_energy</span>);
@ -978,14 +978,14 @@ E_L = KE + PE
</div>
</div>
<div id="outline-container-org792b944" class="outline-4">
<h4 id="org792b944"><span class="section-number-4">2.3.2</span> Provide</h4>
<div id="outline-container-org4a396bd" class="outline-4">
<h4 id="org4a396bd"><span class="section-number-4">2.3.2</span> Provide</h4>
</div>
<div id="outline-container-orgdc78a36" class="outline-4">
<h4 id="orgdc78a36"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
<div id="outline-container-org184c033" class="outline-4">
<h4 id="org184c033"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
<div class="outline-text-4" id="text-2-3-3">
<table id="org8f0c277" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgdbd897f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1081,12 +1081,12 @@ E_L = KE + PE
</div>
</div>
<div id="outline-container-org48ced71" class="outline-4">
<h4 id="org48ced71"><span class="section-number-4">2.3.4</span> Test</h4>
<div id="outline-container-org3205976" class="outline-4">
<h4 id="org3205976"><span class="section-number-4">2.3.4</span> Test</h4>
</div>
</div>
<div id="outline-container-org75c9b11" class="outline-3">
<h3 id="org75c9b11"><span class="section-number-3">2.4</span> Drift vector</h3>
<div id="outline-container-orgef9cee8" class="outline-3">
<h3 id="orgef9cee8"><span class="section-number-3">2.4</span> Drift vector</h3>
<div class="outline-text-3" id="text-2-4">
<p>
The drift vector is calculated as the ration of the gradient
@ -1100,8 +1100,8 @@ with the determinant of the wavefunction.
</p>
</div>
<div id="outline-container-org2ac6a03" class="outline-4">
<h4 id="org2ac6a03"><span class="section-number-4">2.4.1</span> Get</h4>
<div id="outline-container-org5750e9e" class="outline-4">
<h4 id="org5750e9e"><span class="section-number-4">2.4.1</span> Get</h4>
<div class="outline-text-4" id="text-2-4-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_drift_vector</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">drift_vector</span>);
@ -1110,14 +1110,14 @@ with the determinant of the wavefunction.
</div>
</div>
<div id="outline-container-org3c53ba3" class="outline-4">
<h4 id="org3c53ba3"><span class="section-number-4">2.4.2</span> Provide</h4>
<div id="outline-container-orgdb94e4e" class="outline-4">
<h4 id="orgdb94e4e"><span class="section-number-4">2.4.2</span> Provide</h4>
</div>
<div id="outline-container-org67e3c35" class="outline-4">
<h4 id="org67e3c35"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
<div id="outline-container-org17b555c" class="outline-4">
<h4 id="org17b555c"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
<div class="outline-text-4" id="text-2-4-3">
<table id="orgb48ce9d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgd4256e5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1338,15 +1338,15 @@ with the determinant of the wavefunction.
</div>
</div>
<div id="outline-container-org2d99780" class="outline-4">
<h4 id="org2d99780"><span class="section-number-4">2.4.4</span> Test</h4>
<div id="outline-container-org62ac402" class="outline-4">
<h4 id="org62ac402"><span class="section-number-4">2.4.4</span> Test</h4>
</div>
</div>
</div>
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX CoE</p>
<p class="date">Created: 2022-05-10 Tue 13:51</p>
<p class="date">Created: 2022-05-10 Tue 17:27</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

22
qmckl_memory.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2022-05-10 Tue 13:51 -->
<!-- 2022-05-10 Tue 17:26 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Memory management</title>
@ -311,15 +311,15 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#org7f02124">1. Memory data structure for the context</a></li>
<li><a href="#org7e44df2">2. Passing info to allocation routines</a></li>
<li><a href="#org03b60d1">3. Allocation/deallocation functions</a></li>
<li><a href="#orge4834dd">1. Memory data structure for the context</a></li>
<li><a href="#org13888ad">2. Passing info to allocation routines</a></li>
<li><a href="#orgbdc1a53">3. Allocation/deallocation functions</a></li>
</ul>
</div>
</div>
<div id="outline-container-org7f02124" class="outline-2">
<h2 id="org7f02124"><span class="section-number-2">1</span> Memory data structure for the context</h2>
<div id="outline-container-orge4834dd" class="outline-2">
<h2 id="orge4834dd"><span class="section-number-2">1</span> Memory data structure for the context</h2>
<div class="outline-text-2" id="text-1">
<p>
Every time a new block of memory is allocated, the information
@ -361,8 +361,8 @@ array, and the number of allocated blocks.
</div>
</div>
<div id="outline-container-org7e44df2" class="outline-2">
<h2 id="org7e44df2"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
<div id="outline-container-org13888ad" class="outline-2">
<h2 id="org13888ad"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
<div class="outline-text-2" id="text-2">
<p>
Passing information to the allocation routine should be done by
@ -371,8 +371,8 @@ passing an instance of a <code>qmckl_memory_info_struct</code>.
</div>
</div>
<div id="outline-container-org03b60d1" class="outline-2">
<h2 id="org03b60d1"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
<div id="outline-container-orgbdc1a53" class="outline-2">
<h2 id="orgbdc1a53"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
<div class="outline-text-2" id="text-3">
<p>
Memory allocation inside the library should be done with
@ -535,7 +535,7 @@ allocation and needs to be updated.
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX CoE</p>
<p class="date">Created: 2022-05-10 Tue 13:51</p>
<p class="date">Created: 2022-05-10 Tue 17:26</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

412
qmckl_mo.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2022-05-10 Tue 13:51 -->
<!-- 2022-05-10 Tue 17:26 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Molecular Orbitals</title>
@ -311,36 +311,44 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#orgd4b822d">1. Context</a>
<li><a href="#org3650756">1. Context</a>
<ul>
<li><a href="#org8186486">1.1. Data structure</a></li>
<li><a href="#orgc600a08">1.2. Access functions</a>
<li><a href="#orgd8f2968">1.1. Data structure</a></li>
<li><a href="#org616433b">1.2. Access functions</a>
<ul>
<li><a href="#orgd882e44">1.2.1. Fortran interfaces</a></li>
<li><a href="#orga157535">1.2.1. Fortran interfaces</a></li>
</ul>
</li>
<li><a href="#orged9e9eb">1.3. Initialization functions</a></li>
<li><a href="#org2695073">1.3. Initialization functions</a></li>
</ul>
</li>
<li><a href="#orgf8fb8a2">2. Computation</a>
<li><a href="#orgd18f8f0">2. Computation</a>
<ul>
<li><a href="#orgdd46049">2.1. Computation of MOs</a>
<li><a href="#org15b6c26">2.1. Computation of MOs: values only</a>
<ul>
<li><a href="#org1648b78">2.1.1. Get</a></li>
<li><a href="#orgc33638f">2.1.2. Provide</a></li>
<li><a href="#orgaaf7357">2.1.3. Compute</a></li>
<li><a href="#org1b90b19">2.1.4. HPC version</a></li>
<li><a href="#org901bc11">2.1.5. Test</a></li>
<li><a href="#orgc693cb0">2.1.1. Get</a></li>
<li><a href="#org9ea3372">2.1.2. Provide</a></li>
<li><a href="#orgfdfbdee">2.1.3. Compute</a></li>
<li><a href="#org3957d93">2.1.4. HPC version</a></li>
</ul>
</li>
<li><a href="#org8366558">2.2. Computation of MOs: values, gradient, Laplacian</a>
<ul>
<li><a href="#org6ac390c">2.2.1. Get</a></li>
<li><a href="#org6328e58">2.2.2. Provide</a></li>
<li><a href="#org7f6a32e">2.2.3. Compute</a></li>
<li><a href="#org737c790">2.2.4. HPC version</a></li>
</ul>
</li>
<li><a href="#org67107da">2.3. Test</a></li>
</ul>
</li>
</ul>
</div>
</div>
<div id="outline-container-orgd4b822d" class="outline-2">
<h2 id="orgd4b822d"><span class="section-number-2">1</span> Context</h2>
<div id="outline-container-org3650756" class="outline-2">
<h2 id="org3650756"><span class="section-number-2">1</span> Context</h2>
<div class="outline-text-2" id="text-1">
<p>
The following arrays are stored in the context:
@ -393,6 +401,18 @@ Computed data:
<col class="org-left" />
</colgroup>
<tbody>
<tr>
<td class="org-left"><code>mo_value</code></td>
<td class="org-left"><code>[point_num][mo_num]</code></td>
<td class="org-left">Value of the MOs at point positions</td>
</tr>
<tr>
<td class="org-left"><code>mo_value_date</code></td>
<td class="org-left"><code>uint64_t</code></td>
<td class="org-left">Late modification date of the value of the MOs at point positions</td>
</tr>
<tr>
<td class="org-left"><code>mo_vgl</code></td>
<td class="org-left"><code>[point_num][5][mo_num]</code></td>
@ -408,8 +428,8 @@ Computed data:
</table>
</div>
<div id="outline-container-org8186486" class="outline-3">
<h3 id="org8186486"><span class="section-number-3">1.1</span> Data structure</h3>
<div id="outline-container-orgd8f2968" class="outline-3">
<h3 id="orgd8f2968"><span class="section-number-3">1.1</span> Data structure</h3>
<div class="outline-text-3" id="text-1-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_mo_basis_struct</span> {
@ -418,7 +438,9 @@ Computed data:
<span style="color: #228b22;">double</span> * <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">coefficient_t</span>;
<span style="color: #228b22;">double</span> * <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">mo_vgl</span>;
<span style="color: #228b22;">double</span> * <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">mo_value</span>;
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">mo_vgl_date</span>;
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">mo_value_date</span>;
<span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">uninitialized</span>;
<span style="color: #228b22;">bool</span> <span style="color: #a0522d;">provided</span>;
@ -459,8 +481,8 @@ this mechanism.
</div>
</div>
<div id="outline-container-orgc600a08" class="outline-3">
<h3 id="orgc600a08"><span class="section-number-3">1.2</span> Access functions</h3>
<div id="outline-container-org616433b" class="outline-3">
<h3 id="org616433b"><span class="section-number-3">1.2</span> Access functions</h3>
<div class="outline-text-3" id="text-1-2">
<p>
When all the data for the AOs have been provided, the following
@ -473,8 +495,8 @@ function returns <code>true</code>.
</div>
</div>
<div id="outline-container-orgd882e44" class="outline-4">
<h4 id="orgd882e44"><span class="section-number-4">1.2.1</span> Fortran interfaces</h4>
<div id="outline-container-orga157535" class="outline-4">
<h4 id="orga157535"><span class="section-number-4">1.2.1</span> Fortran interfaces</h4>
<div class="outline-text-4" id="text-1-2-1">
<p>
interface
@ -510,8 +532,8 @@ end interface
</div>
</div>
<div id="outline-container-orged9e9eb" class="outline-3">
<h3 id="orged9e9eb"><span class="section-number-3">1.3</span> Initialization functions</h3>
<div id="outline-container-org2695073" class="outline-3">
<h3 id="org2695073"><span class="section-number-3">1.3</span> Initialization functions</h3>
<div class="outline-text-3" id="text-1-3">
<p>
To set the basis set, all the following functions need to be
@ -532,19 +554,324 @@ computed to accelerate the calculations.
</div>
</div>
<div id="outline-container-orgf8fb8a2" class="outline-2">
<h2 id="orgf8fb8a2"><span class="section-number-2">2</span> Computation</h2>
<div id="outline-container-orgd18f8f0" class="outline-2">
<h2 id="orgd18f8f0"><span class="section-number-2">2</span> Computation</h2>
<div class="outline-text-2" id="text-2">
</div>
<div id="outline-container-orgdd46049" class="outline-3">
<h3 id="orgdd46049"><span class="section-number-3">2.1</span> Computation of MOs</h3>
<div id="outline-container-org15b6c26" class="outline-3">
<h3 id="org15b6c26"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
<div class="outline-text-3" id="text-2-1">
</div>
<div id="outline-container-org1648b78" class="outline-4">
<h4 id="org1648b78"><span class="section-number-4">2.1.1</span> Get</h4>
<div id="outline-container-orgc693cb0" class="outline-4">
<h4 id="orgc693cb0"><span class="section-number-4">2.1.1</span> Get</h4>
<div class="outline-text-4" id="text-2-1-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
<span style="color: #0000ff;">qmckl_get_mo_basis_mo_value</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_value</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
</pre>
</div>
<p>
Uses the given array to compute the values.
</p>
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
<span style="color: #0000ff;">qmckl_get_mo_basis_mo_value_inplace</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_value</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
</pre>
</div>
</div>
</div>
<div id="outline-container-org9ea3372" class="outline-4">
<h4 id="org9ea3372"><span class="section-number-4">2.1.2</span> Provide</h4>
</div>
<div id="outline-container-orgfdfbdee" class="outline-4">
<h4 id="orgfdfbdee"><span class="section-number-4">2.1.3</span> Compute</h4>
<div class="outline-text-4" id="text-2-1-3">
<table id="orgbc363ff" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
<col class="org-left" />
<col class="org-left" />
<col class="org-left" />
<col class="org-left" />
</colgroup>
<thead>
<tr>
<th scope="col" class="org-left">Variable</th>
<th scope="col" class="org-left">Type</th>
<th scope="col" class="org-left">In/Out</th>
<th scope="col" class="org-left">Description</th>
</tr>
</thead>
<tbody>
<tr>
<td class="org-left"><code>context</code></td>
<td class="org-left"><code>qmckl_context</code></td>
<td class="org-left">in</td>
<td class="org-left">Global state</td>
</tr>
<tr>
<td class="org-left"><code>ao_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of AOs</td>
</tr>
<tr>
<td class="org-left"><code>mo_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of MOs</td>
</tr>
<tr>
<td class="org-left"><code>point_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of points</td>
</tr>
<tr>
<td class="org-left"><code>coef_normalized_t</code></td>
<td class="org-left"><code>double[mo_num][ao_num]</code></td>
<td class="org-left">in</td>
<td class="org-left">Transpose of the AO to MO transformation matrix</td>
</tr>
<tr>
<td class="org-left"><code>ao_value</code></td>
<td class="org-left"><code>double[point_num][ao_num]</code></td>
<td class="org-left">in</td>
<td class="org-left">Value of the AOs</td>
</tr>
<tr>
<td class="org-left"><code>mo_value</code></td>
<td class="org-left"><code>double[point_num][mo_num]</code></td>
<td class="org-left">out</td>
<td class="org-left">Value of the MOs</td>
</tr>
</tbody>
</table>
<p>
The matrix of AO values is very sparse, so we use a sparse-dense
matrix multiplication instead of a dgemm, as exposed in
<a href="https://dx.doi.org/10.1007/978-3-642-38718-0_14">https://dx.doi.org/10.1007/978-3-642-38718-0_14</a>.
</p>
<div class="org-src-container">
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_compute_mo_basis_mo_value_doc_f(context, </span><span style="color: #a020f0;">&amp;</span>
ao_num, mo_num, point_num, <span style="color: #a020f0;">&amp;</span>
coef_normalized_t, ao_value, mo_value) <span style="color: #a020f0;">&amp;</span>
<span style="color: #a020f0;">result</span>(info)
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
<span style="color: #228b22;">integer</span>(qmckl_context), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ao_num, mo_num</span>
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> point_num</span>
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ao_value(ao_num,point_num)</span>
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coef_normalized_t(mo_num,ao_num)</span>
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> mo_value(mo_num,point_num)</span>
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i,j,k</span>
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> c1, c2, c3, c4, c5</span>
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> LDA, LDB, LDC</span>
info = QMCKL_SUCCESS
<span style="color: #a020f0;">if</span> (<span style="color: #a020f0;">.True.</span>) <span style="color: #a020f0;">then</span> ! <span style="color: #b22222;">fast algorithm</span>
<span style="color: #a020f0;">do</span> j=1,point_num
mo_value(:,j) = 0.d0
<span style="color: #a020f0;">do</span> k=1,ao_num
<span style="color: #a020f0;">if</span> (ao_value(k,j) /= 0.d0) <span style="color: #a020f0;">then</span>
c1 = ao_value(k,j)
<span style="color: #a020f0;">do</span> i=1,mo_num
mo_value(i,j) = mo_value(i,j) + coef_normalized_t(i,k) * c1
<span style="color: #a020f0;">end do</span>
<span style="color: #a020f0;">end if</span>
<span style="color: #a020f0;">end do</span>
<span style="color: #a020f0;">end do</span>
<span style="color: #a020f0;">else</span> ! <span style="color: #b22222;">dgemm</span>
LDA = <span style="color: #a020f0;">size</span>(coef_normalized_t,1)
LDB = <span style="color: #a020f0;">size</span>(ao_value,1)
LDC = <span style="color: #a020f0;">size</span>(mo_value,1)
info = qmckl_dgemm(context,<span style="color: #8b2252;">'N'</span>, <span style="color: #8b2252;">'N'</span>, mo_num, point_num, ao_num, 1.d0, <span style="color: #a020f0;">&amp;</span>
coef_normalized_t, LDA, ao_value, LDB, <span style="color: #a020f0;">&amp;</span>
0.d0, mo_value, LDC)
<span style="color: #a020f0;">end if</span>
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_mo_basis_mo_value_doc_f</span>
</pre>
</div>
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_mo_basis_mo_value</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;">int64_t</span> <span style="color: #a0522d;">ao_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">point_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coef_normalized_t</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_value</span>,
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_value</span> );
</pre>
</div>
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_mo_basis_mo_value_doc</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;">int64_t</span> <span style="color: #a0522d;">ao_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">point_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coef_normalized_t</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_value</span>,
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_value</span> );
</pre>
</div>
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
<span style="color: #0000ff;">qmckl_compute_mo_basis_mo_value</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;">int64_t</span> <span style="color: #a0522d;">ao_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">point_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coef_normalized_t</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_value</span>,
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_value</span> )
{
<span style="color: #483d8b;">#ifdef</span> HAVE_HPC
<span style="color: #a020f0;">return</span> qmckl_compute_mo_basis_mo_value_hpc (context, ao_num, mo_num, point_num, coef_normalized_t, ao_value, mo_value);
<span style="color: #483d8b;">#else</span>
<span style="color: #a020f0;">return</span> qmckl_compute_mo_basis_mo_value_doc (context, ao_num, mo_num, point_num, coef_normalized_t, ao_value, mo_value);
<span style="color: #483d8b;">#endif</span>
}
</pre>
</div>
</div>
</div>
<div id="outline-container-org3957d93" class="outline-4">
<h4 id="org3957d93"><span class="section-number-4">2.1.4</span> HPC version</h4>
<div class="outline-text-4" id="text-2-1-4">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
<span style="color: #228b22;">qmckl_exit_code</span>
<span style="color: #0000ff;">qmckl_compute_mo_basis_mo_value_hpc</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;">int64_t</span> <span style="color: #a0522d;">ao_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">point_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coef_normalized_t</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_value</span>,
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_value</span> );
<span style="color: #483d8b;">#endif</span>
</pre>
</div>
<div class="org-src-container">
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
<span style="color: #228b22;">qmckl_exit_code</span>
<span style="color: #0000ff;">qmckl_compute_mo_basis_mo_value_hpc</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;">int64_t</span> <span style="color: #a0522d;">ao_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">point_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">coef_normalized_t</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ao_value</span>,
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_value</span> )
{
assert (context != QMCKL_NULL_CONTEXT);
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
<span style="color: #483d8b;"> #pragma</span> omp parallel <span style="color: #a020f0;">for</span>
<span style="color: #483d8b;">#endif</span>
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ipoint</span>=0 ; ipoint &lt; point_num ; ++ipoint) {
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl1</span> = &amp;(mo_value[ipoint*mo_num]);
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">avgl1</span> = &amp;(ao_value[ipoint*ao_num]);
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i&lt;mo_num ; ++i) {
vgl1[i] = 0.;
}
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nidx</span>=0;
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">idx</span>[ao_num];
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">av1</span>[ao_num];
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">k</span>=0 ; k&lt;ao_num ; ++k) {
<span style="color: #a020f0;">if</span> (avgl1[k] != 0.) {
idx[nidx] = k;
av1[nidx] = avgl1[k];
++nidx;
}
}
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">n</span>;
<span style="color: #a020f0;">for</span> (n=0 ; n &lt; nidx-4 ; n+=4) {
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck1</span> = coef_normalized_t + idx[n ]*mo_num;
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck2</span> = coef_normalized_t + idx[n+1]*mo_num;
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck3</span> = coef_normalized_t + idx[n+2]*mo_num;
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck4</span> = coef_normalized_t + idx[n+3]*mo_num;
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a11</span> = av1[n ];
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a21</span> = av1[n+1];
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a31</span> = av1[n+2];
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a41</span> = av1[n+3];
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
<span style="color: #483d8b;">#pragma</span> omp simd
<span style="color: #483d8b;">#endif</span>
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i&lt;mo_num ; ++i) {
vgl1[i] = vgl1[i] + ck1[i] * a11 + ck2[i] * a21 + ck3[i] * a31 + ck4[i] * a41;
}
}
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">n0</span> = n &lt; 0 ? 0 : n;
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">m</span>=n0 ; m &lt; nidx ; m+=1) {
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck</span> = coef_normalized_t + idx[m]*mo_num;
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a1</span> = av1[m];
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
<span style="color: #483d8b;"> #pragma</span> omp simd
<span style="color: #483d8b;">#endif</span>
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i&lt;mo_num ; ++i) {
vgl1[i] += ck[i] * a1;
}
}
}
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
}
<span style="color: #483d8b;">#endif</span>
</pre>
</div>
</div>
</div>
</div>
<div id="outline-container-org8366558" class="outline-3">
<h3 id="org8366558"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
<div class="outline-text-3" id="text-2-2">
</div>
<div id="outline-container-org6ac390c" class="outline-4">
<h4 id="org6ac390c"><span class="section-number-4">2.2.1</span> Get</h4>
<div class="outline-text-4" id="text-2-2-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
<span style="color: #0000ff;">qmckl_get_mo_basis_mo_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>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
@ -565,14 +892,14 @@ Uses the given array to compute the VGL.
</div>
</div>
<div id="outline-container-orgc33638f" class="outline-4">
<h4 id="orgc33638f"><span class="section-number-4">2.1.2</span> Provide</h4>
<div id="outline-container-org6328e58" class="outline-4">
<h4 id="org6328e58"><span class="section-number-4">2.2.2</span> Provide</h4>
</div>
<div id="outline-container-orgaaf7357" class="outline-4">
<h4 id="orgaaf7357"><span class="section-number-4">2.1.3</span> Compute</h4>
<div class="outline-text-4" id="text-2-1-3">
<table id="org1ac17f0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<div id="outline-container-org7f6a32e" class="outline-4">
<h4 id="org7f6a32e"><span class="section-number-4">2.2.3</span> Compute</h4>
<div class="outline-text-4" id="text-2-2-3">
<table id="org6ce209e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -754,10 +1081,9 @@ matrix multiplication instead of a dgemm, as exposed in
</div>
</div>
<div id="outline-container-org1b90b19" class="outline-4">
<h4 id="org1b90b19"><span class="section-number-4">2.1.4</span> HPC version</h4>
<div class="outline-text-4" id="text-2-1-4">
<div id="outline-container-org737c790" class="outline-4">
<h4 id="org737c790"><span class="section-number-4">2.2.4</span> HPC version</h4>
<div class="outline-text-4" id="text-2-2-4">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
<span style="color: #228b22;">qmckl_exit_code</span>
@ -901,16 +1227,16 @@ matrix multiplication instead of a dgemm, as exposed in
</div>
</div>
</div>
<div id="outline-container-org901bc11" class="outline-4">
<h4 id="org901bc11"><span class="section-number-4">2.1.5</span> Test</h4>
</div>
<div id="outline-container-org67107da" class="outline-3">
<h3 id="org67107da"><span class="section-number-3">2.3</span> Test</h3>
</div>
</div>
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX CoE</p>
<p class="date">Created: 2022-05-10 Tue 13:51</p>
<p class="date">Created: 2022-05-10 Tue 17:26</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

118
qmckl_nucleus.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2022-05-10 Tue 13:51 -->
<!-- 2022-05-10 Tue 17:26 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Nucleus</title>
@ -333,35 +333,35 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#orgf68bfa2">1. Context</a>
<li><a href="#org50211d8">1. Context</a>
<ul>
<li><a href="#org079bfe7">1.1. Data structure</a></li>
<li><a href="#orga408d5e">1.2. Access functions</a></li>
<li><a href="#org141a27a">1.3. Initialization functions</a></li>
<li><a href="#orgbc1418e">1.4. Test</a></li>
<li><a href="#orgb99e63b">1.1. Data structure</a></li>
<li><a href="#orgc13119a">1.2. Access functions</a></li>
<li><a href="#org5b0acbf">1.3. Initialization functions</a></li>
<li><a href="#orge8cc87d">1.4. Test</a></li>
</ul>
</li>
<li><a href="#orga41c7a0">2. Computation</a>
<li><a href="#orgdedb644">2. Computation</a>
<ul>
<li><a href="#org480fa49">2.1. Nucleus-nucleus distances</a>
<li><a href="#orgd01307e">2.1. Nucleus-nucleus distances</a>
<ul>
<li><a href="#orge012eb9">2.1.1. Get</a></li>
<li><a href="#org0a9a3ce">2.1.2. Compute</a></li>
<li><a href="#org9a14ce3">2.1.3. Test</a></li>
<li><a href="#org2acb530">2.1.1. Get</a></li>
<li><a href="#org46b76d7">2.1.2. Compute</a></li>
<li><a href="#org603b9c5">2.1.3. Test</a></li>
</ul>
</li>
<li><a href="#orgf6b0c8e">2.2. Nucleus-nucleus rescaled distances</a>
<li><a href="#org6176e28">2.2. Nucleus-nucleus rescaled distances</a>
<ul>
<li><a href="#org2065d80">2.2.1. Get</a></li>
<li><a href="#org6fc693b">2.2.2. Compute</a></li>
<li><a href="#orgaf9bd89">2.2.3. Test</a></li>
<li><a href="#org1f82f93">2.2.1. Get</a></li>
<li><a href="#orgee66b88">2.2.2. Compute</a></li>
<li><a href="#orgd73bb47">2.2.3. Test</a></li>
</ul>
</li>
<li><a href="#org9752dd5">2.3. Nuclear repulsion energy</a>
<li><a href="#org9e5a886">2.3. Nuclear repulsion energy</a>
<ul>
<li><a href="#orge5580f2">2.3.1. Get</a></li>
<li><a href="#org02694c6">2.3.2. Compute</a></li>
<li><a href="#org693921c">2.3.3. Test</a></li>
<li><a href="#org8b66cbc">2.3.1. Get</a></li>
<li><a href="#orgb1e03fe">2.3.2. Compute</a></li>
<li><a href="#org15a9caa">2.3.3. Test</a></li>
</ul>
</li>
</ul>
@ -370,8 +370,8 @@ for the JavaScript code in this tag.
</div>
</div>
<div id="outline-container-orgf68bfa2" class="outline-2">
<h2 id="orgf68bfa2"><span class="section-number-2">1</span> Context</h2>
<div id="outline-container-org50211d8" class="outline-2">
<h2 id="org50211d8"><span class="section-number-2">1</span> Context</h2>
<div class="outline-text-2" id="text-1">
<p>
The following data stored in the context:
@ -486,8 +486,8 @@ Computed data:
</table>
</div>
<div id="outline-container-org079bfe7" class="outline-3">
<h3 id="org079bfe7"><span class="section-number-3">1.1</span> Data structure</h3>
<div id="outline-container-orgb99e63b" class="outline-3">
<h3 id="orgb99e63b"><span class="section-number-3">1.1</span> Data structure</h3>
<div class="outline-text-3" id="text-1-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_nucleus_struct</span> {
@ -545,8 +545,8 @@ this mechanism.
</div>
</div>
<div id="outline-container-orga408d5e" class="outline-3">
<h3 id="orga408d5e"><span class="section-number-3">1.2</span> Access functions</h3>
<div id="outline-container-orgc13119a" class="outline-3">
<h3 id="orgc13119a"><span class="section-number-3">1.2</span> Access functions</h3>
<div class="outline-text-3" id="text-1-2">
<p>
When all the data relative to nuclei have been set, the following
@ -560,8 +560,8 @@ function returns <code>true</code>.
</div>
</div>
<div id="outline-container-org141a27a" class="outline-3">
<h3 id="org141a27a"><span class="section-number-3">1.3</span> Initialization functions</h3>
<div id="outline-container-org5b0acbf" class="outline-3">
<h3 id="org5b0acbf"><span class="section-number-3">1.3</span> Initialization functions</h3>
<div class="outline-text-3" id="text-1-3">
<p>
To set the data relative to the nuclei in the context, the
@ -618,8 +618,8 @@ Sets the rescale parameter for the nuclear distances.
</div>
</div>
<div id="outline-container-orgbc1418e" class="outline-3">
<h3 id="orgbc1418e"><span class="section-number-3">1.4</span> Test</h3>
<div id="outline-container-orge8cc87d" class="outline-3">
<h3 id="orge8cc87d"><span class="section-number-3">1.4</span> Test</h3>
<div class="outline-text-3" id="text-1-4">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucl_charge</span> = chbrclf_charge;
@ -702,8 +702,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, chbrclf_nucl_num);
</div>
</div>
<div id="outline-container-orga41c7a0" class="outline-2">
<h2 id="orga41c7a0"><span class="section-number-2">2</span> Computation</h2>
<div id="outline-container-orgdedb644" class="outline-2">
<h2 id="orgdedb644"><span class="section-number-2">2</span> Computation</h2>
<div class="outline-text-2" id="text-2">
<p>
The computed data is stored in the context so that it can be reused
@ -716,12 +716,12 @@ current date is stored.
</p>
</div>
<div id="outline-container-org480fa49" class="outline-3">
<h3 id="org480fa49"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
<div id="outline-container-orgd01307e" class="outline-3">
<h3 id="orgd01307e"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
<div class="outline-text-3" id="text-2-1">
</div>
<div id="outline-container-orge012eb9" class="outline-4">
<h4 id="orge012eb9"><span class="section-number-4">2.1.1</span> Get</h4>
<div id="outline-container-org2acb530" class="outline-4">
<h4 id="org2acb530"><span class="section-number-4">2.1.1</span> Get</h4>
<div class="outline-text-4" id="text-2-1-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
@ -733,10 +733,10 @@ current date is stored.
</div>
</div>
<div id="outline-container-org0a9a3ce" class="outline-4">
<h4 id="org0a9a3ce"><span class="section-number-4">2.1.2</span> Compute</h4>
<div id="outline-container-org46b76d7" class="outline-4">
<h4 id="org46b76d7"><span class="section-number-4">2.1.2</span> Compute</h4>
<div class="outline-text-4" id="text-2-1-2">
<table id="org1355e5b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgf93e136" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -814,8 +814,8 @@ current date is stored.
</div>
</div>
<div id="outline-container-org9a14ce3" class="outline-4">
<h4 id="org9a14ce3"><span class="section-number-4">2.1.3</span> Test</h4>
<div id="outline-container-org603b9c5" class="outline-4">
<h4 id="org603b9c5"><span class="section-number-4">2.1.3</span> Test</h4>
<div class="outline-text-4" id="text-2-1-3">
<div class="org-src-container">
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
@ -834,12 +834,12 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
</div>
</div>
<div id="outline-container-orgf6b0c8e" class="outline-3">
<h3 id="orgf6b0c8e"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
<div id="outline-container-org6176e28" class="outline-3">
<h3 id="org6176e28"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
<div class="outline-text-3" id="text-2-2">
</div>
<div id="outline-container-org2065d80" class="outline-4">
<h4 id="org2065d80"><span class="section-number-4">2.2.1</span> Get</h4>
<div id="outline-container-org1f82f93" class="outline-4">
<h4 id="org1f82f93"><span class="section-number-4">2.2.1</span> Get</h4>
<div class="outline-text-4" id="text-2-2-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
@ -851,10 +851,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
</div>
</div>
<div id="outline-container-org6fc693b" class="outline-4">
<h4 id="org6fc693b"><span class="section-number-4">2.2.2</span> Compute</h4>
<div id="outline-container-orgee66b88" class="outline-4">
<h4 id="orgee66b88"><span class="section-number-4">2.2.2</span> Compute</h4>
<div class="outline-text-4" id="text-2-2-2">
<table id="org7d58b7f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgfb9d428" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -933,8 +933,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
</div>
</div>
<div id="outline-container-orgaf9bd89" class="outline-4">
<h4 id="orgaf9bd89"><span class="section-number-4">2.2.3</span> Test</h4>
<div id="outline-container-orgd73bb47" class="outline-4">
<h4 id="orgd73bb47"><span class="section-number-4">2.2.3</span> Test</h4>
<div class="outline-text-4" id="text-2-2-3">
<div class="org-src-container">
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
@ -954,8 +954,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
</div>
</div>
<div id="outline-container-org9752dd5" class="outline-3">
<h3 id="org9752dd5"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
<div id="outline-container-org9e5a886" class="outline-3">
<h3 id="org9e5a886"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
<div class="outline-text-3" id="text-2-3">
<p>
\[
@ -964,8 +964,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
</p>
</div>
<div id="outline-container-orge5580f2" class="outline-4">
<h4 id="orge5580f2"><span class="section-number-4">2.3.1</span> Get</h4>
<div id="outline-container-org8b66cbc" class="outline-4">
<h4 id="org8b66cbc"><span class="section-number-4">2.3.1</span> Get</h4>
<div class="outline-text-4" id="text-2-3-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_nucleus_repulsion</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">energy</span>);
@ -974,10 +974,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
</div>
</div>
<div id="outline-container-org02694c6" class="outline-4">
<h4 id="org02694c6"><span class="section-number-4">2.3.2</span> Compute</h4>
<div id="outline-container-orgb1e03fe" class="outline-4">
<h4 id="orgb1e03fe"><span class="section-number-4">2.3.2</span> Compute</h4>
<div class="outline-text-4" id="text-2-3-2">
<table id="org2c9ad87" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgcf9d294" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1067,8 +1067,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
</div>
</div>
<div id="outline-container-org693921c" class="outline-4">
<h4 id="org693921c"><span class="section-number-4">2.3.3</span> Test</h4>
<div id="outline-container-org15a9caa" class="outline-4">
<h4 id="org15a9caa"><span class="section-number-4">2.3.3</span> Test</h4>
<div class="outline-text-4" id="text-2-3-3">
<div class="org-src-container">
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
@ -1088,7 +1088,7 @@ rc = qmckl_get_nucleus_repulsion(context, &amp;rep);
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX CoE</p>
<p class="date">Created: 2022-05-10 Tue 13:51</p>
<p class="date">Created: 2022-05-10 Tue 17:26</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

30
qmckl_numprec.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2022-05-10 Tue 13:51 -->
<!-- 2022-05-10 Tue 17:27 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Numerical precision</title>
@ -333,16 +333,16 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#orgc2c1345">1. Control of the numerical precision</a></li>
<li><a href="#orgbff6606">2. Precision</a></li>
<li><a href="#orgbc82de3">3. Range</a></li>
<li><a href="#org8d1ebad">4. Helper functions</a></li>
<li><a href="#org59d839f">1. Control of the numerical precision</a></li>
<li><a href="#orga225a3b">2. Precision</a></li>
<li><a href="#orgd54fa5c">3. Range</a></li>
<li><a href="#orgad2e2bd">4. Helper functions</a></li>
</ul>
</div>
</div>
<div id="outline-container-orgc2c1345" class="outline-2">
<h2 id="orgc2c1345"><span class="section-number-2">1</span> Control of the numerical precision</h2>
<div id="outline-container-org59d839f" class="outline-2">
<h2 id="org59d839f"><span class="section-number-2">1</span> Control of the numerical precision</h2>
<div class="outline-text-2" id="text-1">
<p>
Controlling numerical precision enables optimizations. Here, the
@ -353,7 +353,7 @@ Arithmetic (IEEE 754),
refers to the number of exponent bits.
</p>
<table id="orgf45235a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orge8ecaa2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -397,8 +397,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
</div>
</div>
<div id="outline-container-orgbff6606" class="outline-2">
<h2 id="orgbff6606"><span class="section-number-2">2</span> Precision</h2>
<div id="outline-container-orga225a3b" class="outline-2">
<h2 id="orga225a3b"><span class="section-number-2">2</span> Precision</h2>
<div class="outline-text-2" id="text-2">
<p>
<code>qmckl_context_set_numprec_precision</code> modifies the parameter for the
@ -485,8 +485,8 @@ numerical precision in the context.
</div>
</div>
<div id="outline-container-orgbc82de3" class="outline-2">
<h2 id="orgbc82de3"><span class="section-number-2">3</span> Range</h2>
<div id="outline-container-orgd54fa5c" class="outline-2">
<h2 id="orgd54fa5c"><span class="section-number-2">3</span> Range</h2>
<div class="outline-text-2" id="text-3">
<p>
<code>qmckl_set_numprec_range</code> modifies the parameter for the numerical
@ -561,8 +561,8 @@ range in a given context.
</div>
</div>
</div>
<div id="outline-container-org8d1ebad" class="outline-2">
<h2 id="org8d1ebad"><span class="section-number-2">4</span> Helper functions</h2>
<div id="outline-container-orgad2e2bd" class="outline-2">
<h2 id="orgad2e2bd"><span class="section-number-2">4</span> Helper functions</h2>
<div class="outline-text-2" id="text-4">
<p>
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
@ -581,7 +581,7 @@ We need to remove the sign bit from the precision.
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX CoE</p>
<p class="date">Created: 2022-05-10 Tue 13:51</p>
<p class="date">Created: 2022-05-10 Tue 17:27</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

46
qmckl_point.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2022-05-10 Tue 13:51 -->
<!-- 2022-05-10 Tue 17:26 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Point</title>
@ -333,25 +333,25 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#orgfb15c5c">1. Context</a>
<li><a href="#org4393498">1. Context</a>
<ul>
<li><a href="#org740b56d">1.1. Data structure</a></li>
<li><a href="#org2deb5dd">1.2. Access functions</a>
<li><a href="#orgd354dc1">1.1. Data structure</a></li>
<li><a href="#org8c42668">1.2. Access functions</a>
<ul>
<li><a href="#orgf4a36f5">1.2.1. Number of points</a></li>
<li><a href="#orgac59e56">1.2.2. Point coordinates</a></li>
<li><a href="#org61a8669">1.2.1. Number of points</a></li>
<li><a href="#orgc7b2cb8">1.2.2. Point coordinates</a></li>
</ul>
</li>
<li><a href="#org37adbd6">1.3. Initialization functions</a></li>
<li><a href="#orgc8449b3">1.4. Test</a></li>
<li><a href="#org9d6a085">1.3. Initialization functions</a></li>
<li><a href="#orga4eecfd">1.4. Test</a></li>
</ul>
</li>
</ul>
</div>
</div>
<div id="outline-container-orgfb15c5c" class="outline-2">
<h2 id="orgfb15c5c"><span class="section-number-2">1</span> Context</h2>
<div id="outline-container-org4393498" class="outline-2">
<h2 id="org4393498"><span class="section-number-2">1</span> Context</h2>
<div class="outline-text-2" id="text-1">
<p>
The following data stored in the context:
@ -401,8 +401,8 @@ corresponds to the 3 &times; <code>num</code> matrix.
</p>
</div>
<div id="outline-container-org740b56d" class="outline-3">
<h3 id="org740b56d"><span class="section-number-3">1.1</span> Data structure</h3>
<div id="outline-container-orgd354dc1" class="outline-3">
<h3 id="orgd354dc1"><span class="section-number-3">1.1</span> Data structure</h3>
<div class="outline-text-3" id="text-1-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_point_struct</span> {
@ -438,8 +438,8 @@ corresponds to the 3 &times; <code>num</code> matrix.
</div>
</div>
<div id="outline-container-org2deb5dd" class="outline-3">
<h3 id="org2deb5dd"><span class="section-number-3">1.2</span> Access functions</h3>
<div id="outline-container-org8c42668" class="outline-3">
<h3 id="org8c42668"><span class="section-number-3">1.2</span> Access functions</h3>
<div class="outline-text-3" id="text-1-2">
<p>
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
@ -450,8 +450,8 @@ contains the requested data. Otherwise, this variable is untouched.
</p>
</div>
<div id="outline-container-orgf4a36f5" class="outline-4">
<h4 id="orgf4a36f5"><span class="section-number-4">1.2.1</span> Number of points</h4>
<div id="outline-container-org61a8669" class="outline-4">
<h4 id="org61a8669"><span class="section-number-4">1.2.1</span> Number of points</h4>
<div class="outline-text-4" id="text-1-2-1">
<p>
Returns the number of points stored in the context.
@ -473,8 +473,8 @@ Returns the number of points stored in the context.
</div>
</div>
<div id="outline-container-orgac59e56" class="outline-4">
<h4 id="orgac59e56"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
<div id="outline-container-orgc7b2cb8" class="outline-4">
<h4 id="orgc7b2cb8"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
<div class="outline-text-4" id="text-1-2-2">
<p>
Returns the point coordinates as sequences of (x,y,z).
@ -502,8 +502,8 @@ The pointer is assumed to point on a memory block of size
</div>
<div id="outline-container-org37adbd6" class="outline-3">
<h3 id="org37adbd6"><span class="section-number-3">1.3</span> Initialization functions</h3>
<div id="outline-container-org9d6a085" class="outline-3">
<h3 id="org9d6a085"><span class="section-number-3">1.3</span> Initialization functions</h3>
<div class="outline-text-3" id="text-1-3">
<p>
When the data is set in the context, if the arrays are large
@ -626,8 +626,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
</div>
<div id="outline-container-orgc8449b3" class="outline-3">
<h3 id="orgc8449b3"><span class="section-number-3">1.4</span> Test</h3>
<div id="outline-container-orga4eecfd" class="outline-3">
<h3 id="orga4eecfd"><span class="section-number-3">1.4</span> Test</h3>
<div class="outline-text-3" id="text-1-4">
<div class="org-src-container">
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
@ -686,7 +686,7 @@ rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord3,
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX CoE</p>
<p class="date">Created: 2022-05-10 Tue 13:51</p>
<p class="date">Created: 2022-05-10 Tue 17:26</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

244
qmckl_sherman_morrison_woodbury.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2022-05-10 Tue 13:51 -->
<!-- 2022-05-10 Tue 17:26 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Sherman-Morrison-Woodbury</title>
@ -333,86 +333,86 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#org1f6daa5">1. Headers</a></li>
<li><a href="#org55cc10c">2. Naïve Sherman-Morrison</a>
<li><a href="#orgf97b121">1. Headers</a></li>
<li><a href="#orgb3a8c0c">2. Naïve Sherman-Morrison</a>
<ul>
<li><a href="#org3f8ce36">2.1. <code>qmckl_sherman_morrison</code></a>
<li><a href="#org27160e5">2.1. <code>qmckl_sherman_morrison</code></a>
<ul>
<li><a href="#org9125e84">2.1.1. Requirements</a></li>
<li><a href="#orgf10fd1a">2.1.2. C header</a></li>
<li><a href="#orgd34f61b">2.1.3. C source</a></li>
<li><a href="#org43f479e">2.1.4. Performance</a></li>
<li><a href="#org35df1da">2.1.1. Requirements</a></li>
<li><a href="#org3d5c212">2.1.2. C header</a></li>
<li><a href="#orgdcd6daa">2.1.3. C source</a></li>
<li><a href="#org2213aa7">2.1.4. Performance</a></li>
</ul>
</li>
</ul>
</li>
<li><a href="#org64fc2d8">3. Woodbury 2x2</a>
<li><a href="#org68fc5a4">3. Woodbury 2x2</a>
<ul>
<li><a href="#orgb9d63d8">3.1. <code>qmckl_woodbury_2</code></a>
<li><a href="#org2c4edf3">3.1. <code>qmckl_woodbury_2</code></a>
<ul>
<li><a href="#org59512f6">3.1.1. Requirements</a></li>
<li><a href="#org7303dfb">3.1.2. C header</a></li>
<li><a href="#org448f830">3.1.3. C source</a></li>
<li><a href="#org95afc41">3.1.4. Performance</a></li>
<li><a href="#orgafb84bf">3.1.1. Requirements</a></li>
<li><a href="#org007c478">3.1.2. C header</a></li>
<li><a href="#org2495310">3.1.3. C source</a></li>
<li><a href="#org3b1a140">3.1.4. Performance</a></li>
</ul>
</li>
</ul>
</li>
<li><a href="#org89dbd1a">4. Woodbury 3x3</a>
<li><a href="#orgf175a52">4. Woodbury 3x3</a>
<ul>
<li><a href="#org2ec4c0e">4.1. <code>qmckl_woodbury_3</code></a>
<li><a href="#orgc4a07a4">4.1. <code>qmckl_woodbury_3</code></a>
<ul>
<li><a href="#orgc0a3194">4.1.1. Requirements</a></li>
<li><a href="#org181eee0">4.1.2. C header</a></li>
<li><a href="#org519b0f0">4.1.3. C source</a></li>
<li><a href="#orgda6e457">4.1.4. Performance&#x2026;</a></li>
<li><a href="#org27e7261">4.1.1. Requirements</a></li>
<li><a href="#org65c446c">4.1.2. C header</a></li>
<li><a href="#org6595c3c">4.1.3. C source</a></li>
<li><a href="#org04734df">4.1.4. Performance&#x2026;</a></li>
</ul>
</li>
</ul>
</li>
<li><a href="#org2bfd375">5. Sherman-Morrison with update splitting</a>
<li><a href="#org0f0f48a">5. Sherman-Morrison with update splitting</a>
<ul>
<li><a href="#org49f792c">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
<li><a href="#orge87b14f">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
<ul>
<li><a href="#org63cccf3">5.1.1. Requirements</a></li>
<li><a href="#orgfd0eee0">5.1.2. C header</a></li>
<li><a href="#org95b04bb">5.1.3. C source</a></li>
<li><a href="#orgcd6b7e2">5.1.4. Performance&#x2026;</a></li>
<li><a href="#org3a7b31b">5.1.1. Requirements</a></li>
<li><a href="#orgba0ee0b">5.1.2. C header</a></li>
<li><a href="#org2c37113">5.1.3. C source</a></li>
<li><a href="#orgd726aa5">5.1.4. Performance&#x2026;</a></li>
</ul>
</li>
</ul>
</li>
<li><a href="#org7aaa12a">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
<li><a href="#orgdef0142">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
<ul>
<li><a href="#org8470309">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
<li><a href="#orgda25946">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
<ul>
<li><a href="#org1a17158">6.1.1. Requirements</a></li>
<li><a href="#org7d68ee7">6.1.2. C header</a></li>
<li><a href="#orgfcfb683">6.1.3. C source</a></li>
<li><a href="#org0df4094">6.1.4. Performance&#x2026;</a></li>
<li><a href="#org80424a8">6.1.1. Requirements</a></li>
<li><a href="#org1b8e166">6.1.2. C header</a></li>
<li><a href="#orgc84fcb5">6.1.3. C source</a></li>
<li><a href="#org13b3105">6.1.4. Performance&#x2026;</a></li>
</ul>
</li>
</ul>
</li>
<li><a href="#org37c884a">7. Helper Functions</a>
<li><a href="#org1be8170">7. Helper Functions</a>
<ul>
<li><a href="#org4625803">7.1. <code>qmckl_slagel_splitting</code></a>
<li><a href="#orgc47c99f">7.1. <code>qmckl_slagel_splitting</code></a>
<ul>
<li><a href="#orgb67f71b">7.1.1. Requirements</a></li>
<li><a href="#orgb71080b">7.1.2. C header</a></li>
<li><a href="#orgaaaeac2">7.1.3. C source</a></li>
<li><a href="#org300f622">7.1.4. Performance</a></li>
<li><a href="#org25dc0a5">7.1.1. Requirements</a></li>
<li><a href="#orgd8448ba">7.1.2. C header</a></li>
<li><a href="#org56cf026">7.1.3. C source</a></li>
<li><a href="#orged53e0d">7.1.4. Performance</a></li>
</ul>
</li>
</ul>
</li>
<li><a href="#org7e359e3">8. End of files</a></li>
<li><a href="#orga43ca3c">8. End of files</a></li>
</ul>
</div>
</div>
<div id="outline-container-org1f6daa5" class="outline-2">
<h2 id="org1f6daa5"><span class="section-number-2">1</span> Headers</h2>
<div id="outline-container-orgf97b121" class="outline-2">
<h2 id="orgf97b121"><span class="section-number-2">1</span> Headers</h2>
<div class="outline-text-2" id="text-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;">"qmckl.h"</span>
@ -431,12 +431,12 @@ for the JavaScript code in this tag.
</div>
</div>
<div id="outline-container-org55cc10c" class="outline-2">
<h2 id="org55cc10c"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
<div id="outline-container-orgb3a8c0c" class="outline-2">
<h2 id="orgb3a8c0c"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
<div class="outline-text-2" id="text-2">
</div>
<div id="outline-container-org3f8ce36" class="outline-3">
<h3 id="org3f8ce36"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
<div id="outline-container-org27160e5" class="outline-3">
<h3 id="org27160e5"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
<div class="outline-text-3" id="text-2-1">
<p>
This is the simplest of the available Sherman-Morrison-Woodbury kernels. It applies rank-1 updates one by one in
@ -478,7 +478,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
from applying the updates to the original matrix.
</p>
<table id="orgf5e3c14" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org3af7ae3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -557,8 +557,8 @@ from applying the updates to the original matrix.
</table>
</div>
<div id="outline-container-org9125e84" class="outline-4">
<h4 id="org9125e84"><span class="section-number-4">2.1.1</span> Requirements</h4>
<div id="outline-container-org35df1da" class="outline-4">
<h4 id="org35df1da"><span class="section-number-4">2.1.1</span> Requirements</h4>
<div class="outline-text-4" id="text-2-1-1">
<ul class="org-ul">
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
@ -573,8 +573,8 @@ from applying the updates to the original matrix.
</div>
</div>
<div id="outline-container-orgf10fd1a" class="outline-4">
<h4 id="orgf10fd1a"><span class="section-number-4">2.1.2</span> C header</h4>
<div id="outline-container-org3d5c212" class="outline-4">
<h4 id="org3d5c212"><span class="section-number-4">2.1.2</span> C header</h4>
<div class="outline-text-4" id="text-2-1-2">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison</span> (
@ -592,8 +592,8 @@ from applying the updates to the original matrix.
</div>
</div>
<div id="outline-container-orgd34f61b" class="outline-4">
<h4 id="orgd34f61b"><span class="section-number-4">2.1.3</span> C source</h4>
<div id="outline-container-orgdcd6daa" class="outline-4">
<h4 id="orgdcd6daa"><span class="section-number-4">2.1.3</span> C source</h4>
<div class="outline-text-4" id="text-2-1-3">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;">&lt;stdbool.h&gt;</span>
@ -663,8 +663,8 @@ from applying the updates to the original matrix.
</div>
</div>
<div id="outline-container-org43f479e" class="outline-4">
<h4 id="org43f479e"><span class="section-number-4">2.1.4</span> Performance</h4>
<div id="outline-container-org2213aa7" class="outline-4">
<h4 id="org2213aa7"><span class="section-number-4">2.1.4</span> Performance</h4>
<div class="outline-text-4" id="text-2-1-4">
<p>
This function performs best when there is only 1 rank-1 update in the update cycle. It is not useful to
@ -676,12 +676,12 @@ where applying the update causes singular behaviour.
</div>
</div>
<div id="outline-container-org64fc2d8" class="outline-2">
<h2 id="org64fc2d8"><span class="section-number-2">3</span> Woodbury 2x2</h2>
<div id="outline-container-org68fc5a4" class="outline-2">
<h2 id="org68fc5a4"><span class="section-number-2">3</span> Woodbury 2x2</h2>
<div class="outline-text-2" id="text-3">
</div>
<div id="outline-container-orgb9d63d8" class="outline-3">
<h3 id="orgb9d63d8"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
<div id="outline-container-org2c4edf3" class="outline-3">
<h3 id="org2c4edf3"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
<div class="outline-text-3" id="text-3-1">
<p>
The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
@ -705,7 +705,7 @@ from applying the updates to the original matrix.
<table id="orgee6d8fb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org46b8908" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -777,8 +777,8 @@ from applying the updates to the original matrix.
</table>
</div>
<div id="outline-container-org59512f6" class="outline-4">
<h4 id="org59512f6"><span class="section-number-4">3.1.1</span> Requirements</h4>
<div id="outline-container-orgafb84bf" class="outline-4">
<h4 id="orgafb84bf"><span class="section-number-4">3.1.1</span> Requirements</h4>
<div class="outline-text-4" id="text-3-1-1">
<ul class="org-ul">
<li><code>context</code> is not <code>qmckl_null_context</code></li>
@ -792,8 +792,8 @@ from applying the updates to the original matrix.
</div>
</div>
<div id="outline-container-org7303dfb" class="outline-4">
<h4 id="org7303dfb"><span class="section-number-4">3.1.2</span> C header</h4>
<div id="outline-container-org007c478" class="outline-4">
<h4 id="org007c478"><span class="section-number-4">3.1.2</span> C header</h4>
<div class="outline-text-4" id="text-3-1-2">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2</span> (
@ -810,8 +810,8 @@ from applying the updates to the original matrix.
</div>
</div>
<div id="outline-container-org448f830" class="outline-4">
<h4 id="org448f830"><span class="section-number-4">3.1.3</span> C source</h4>
<div id="outline-container-org2495310" class="outline-4">
<h4 id="org2495310"><span class="section-number-4">3.1.3</span> C source</h4>
<div class="outline-text-4" id="text-3-1-3">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;">&lt;stdbool.h&gt;</span>
@ -898,8 +898,8 @@ from applying the updates to the original matrix.
</div>
</div>
<div id="outline-container-org95afc41" class="outline-4">
<h4 id="org95afc41"><span class="section-number-4">3.1.4</span> Performance</h4>
<div id="outline-container-org3b1a140" class="outline-4">
<h4 id="org3b1a140"><span class="section-number-4">3.1.4</span> Performance</h4>
<div class="outline-text-4" id="text-3-1-4">
<p>
This function is most efficient when used in cases where there are only 2 rank-1 updates and
@ -910,12 +910,12 @@ it is sure they will not result in a singular matrix.
</div>
</div>
<div id="outline-container-org89dbd1a" class="outline-2">
<h2 id="org89dbd1a"><span class="section-number-2">4</span> Woodbury 3x3</h2>
<div id="outline-container-orgf175a52" class="outline-2">
<h2 id="orgf175a52"><span class="section-number-2">4</span> Woodbury 3x3</h2>
<div class="outline-text-2" id="text-4">
</div>
<div id="outline-container-org2ec4c0e" class="outline-3">
<h3 id="org2ec4c0e"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
<div id="outline-container-orgc4a07a4" class="outline-3">
<h3 id="orgc4a07a4"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
<div class="outline-text-3" id="text-4-1">
<p>
The 3x3 version of the Woodbury 2x2 kernel. It is used to apply three
@ -936,7 +936,7 @@ from applying the updates to the original matrix.
<table id="org526df3c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org08a0229" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1008,8 +1008,8 @@ from applying the updates to the original matrix.
</table>
</div>
<div id="outline-container-orgc0a3194" class="outline-4">
<h4 id="orgc0a3194"><span class="section-number-4">4.1.1</span> Requirements</h4>
<div id="outline-container-org27e7261" class="outline-4">
<h4 id="org27e7261"><span class="section-number-4">4.1.1</span> Requirements</h4>
<div class="outline-text-4" id="text-4-1-1">
<ul class="org-ul">
<li><code>context</code> is not <code>qmckl_null_context</code></li>
@ -1023,8 +1023,8 @@ from applying the updates to the original matrix.
</div>
</div>
<div id="outline-container-org181eee0" class="outline-4">
<h4 id="org181eee0"><span class="section-number-4">4.1.2</span> C header</h4>
<div id="outline-container-org65c446c" class="outline-4">
<h4 id="org65c446c"><span class="section-number-4">4.1.2</span> C header</h4>
<div class="outline-text-4" id="text-4-1-2">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3</span> (
@ -1041,8 +1041,8 @@ from applying the updates to the original matrix.
</div>
</div>
<div id="outline-container-org519b0f0" class="outline-4">
<h4 id="org519b0f0"><span class="section-number-4">4.1.3</span> C source</h4>
<div id="outline-container-org6595c3c" class="outline-4">
<h4 id="org6595c3c"><span class="section-number-4">4.1.3</span> C source</h4>
<div class="outline-text-4" id="text-4-1-3">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;">&lt;stdbool.h&gt;</span>
@ -1144,8 +1144,8 @@ from applying the updates to the original matrix.
</div>
</div>
<div id="outline-container-orgda6e457" class="outline-4">
<h4 id="orgda6e457"><span class="section-number-4">4.1.4</span> Performance&#x2026;</h4>
<div id="outline-container-org04734df" class="outline-4">
<h4 id="org04734df"><span class="section-number-4">4.1.4</span> Performance&#x2026;</h4>
<div class="outline-text-4" id="text-4-1-4">
<p>
This function is most efficient when used in cases where there are only 3 rank-1 updates and
@ -1156,12 +1156,12 @@ it is sure they will not result in a singular matrix.
</div>
</div>
<div id="outline-container-org2bfd375" class="outline-2">
<h2 id="org2bfd375"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
<div id="outline-container-org0f0f48a" class="outline-2">
<h2 id="org0f0f48a"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
<div class="outline-text-2" id="text-5">
</div>
<div id="outline-container-org49f792c" class="outline-3">
<h3 id="org49f792c"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
<div id="outline-container-orge87b14f" class="outline-3">
<h3 id="orge87b14f"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
<div class="outline-text-3" id="text-5-1">
<p>
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
@ -1183,7 +1183,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
from applying the updates to the original matrix.
</p>
<table id="orgc6d5af2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="orgaf32751" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1267,8 +1267,8 @@ from applying the updates to the original matrix.
</div>
<div id="outline-container-org63cccf3" class="outline-4">
<h4 id="org63cccf3"><span class="section-number-4">5.1.1</span> Requirements</h4>
<div id="outline-container-org3a7b31b" class="outline-4">
<h4 id="org3a7b31b"><span class="section-number-4">5.1.1</span> Requirements</h4>
<div class="outline-text-4" id="text-5-1-1">
<ul class="org-ul">
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
@ -1283,8 +1283,8 @@ from applying the updates to the original matrix.
</div>
</div>
<div id="outline-container-orgfd0eee0" class="outline-4">
<h4 id="orgfd0eee0"><span class="section-number-4">5.1.2</span> C header</h4>
<div id="outline-container-orgba0ee0b" class="outline-4">
<h4 id="orgba0ee0b"><span class="section-number-4">5.1.2</span> C header</h4>
<div class="outline-text-4" id="text-5-1-2">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_splitting</span> (
@ -1302,8 +1302,8 @@ from applying the updates to the original matrix.
</div>
</div>
<div id="outline-container-org95b04bb" class="outline-4">
<h4 id="org95b04bb"><span class="section-number-4">5.1.3</span> C source</h4>
<div id="outline-container-org2c37113" class="outline-4">
<h4 id="org2c37113"><span class="section-number-4">5.1.3</span> C source</h4>
<div class="outline-text-4" id="text-5-1-3">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;">&lt;stdbool.h&gt;</span>
@ -1343,8 +1343,8 @@ from applying the updates to the original matrix.
</div>
</div>
<div id="outline-container-orgcd6b7e2" class="outline-4">
<h4 id="orgcd6b7e2"><span class="section-number-4">5.1.4</span> Performance&#x2026;</h4>
<div id="outline-container-orgd726aa5" class="outline-4">
<h4 id="orgd726aa5"><span class="section-number-4">5.1.4</span> Performance&#x2026;</h4>
<div class="outline-text-4" id="text-5-1-4">
<p>
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
@ -1354,12 +1354,12 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
</div>
</div>
<div id="outline-container-org7aaa12a" class="outline-2">
<h2 id="org7aaa12a"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
<div id="outline-container-orgdef0142" class="outline-2">
<h2 id="orgdef0142"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
<div class="outline-text-2" id="text-6">
</div>
<div id="outline-container-org8470309" class="outline-3">
<h3 id="org8470309"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
<div id="outline-container-orgda25946" class="outline-3">
<h3 id="orgda25946"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
<div class="outline-text-3" id="text-6-1">
<p>
The Woodbury 3x3 and 2x2 kernel with Sherman-Morrison and update splitting combines the low-level Woodbury 3x3 kernel,
@ -1374,7 +1374,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
from applying the updates to the original matrix.
</p>
<table id="org6580953" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org1197e2d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1454,8 +1454,8 @@ from applying the updates to the original matrix.
</div>
<div id="outline-container-org1a17158" class="outline-4">
<h4 id="org1a17158"><span class="section-number-4">6.1.1</span> Requirements</h4>
<div id="outline-container-org80424a8" class="outline-4">
<h4 id="org80424a8"><span class="section-number-4">6.1.1</span> Requirements</h4>
<div class="outline-text-4" id="text-6-1-1">
<ul class="org-ul">
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
@ -1470,8 +1470,8 @@ from applying the updates to the original matrix.
</div>
</div>
<div id="outline-container-org7d68ee7" class="outline-4">
<h4 id="org7d68ee7"><span class="section-number-4">6.1.2</span> C header</h4>
<div id="outline-container-org1b8e166" class="outline-4">
<h4 id="org1b8e166"><span class="section-number-4">6.1.2</span> C header</h4>
<div class="outline-text-4" id="text-6-1-2">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_smw32s</span> (
@ -1489,8 +1489,8 @@ from applying the updates to the original matrix.
</div>
</div>
<div id="outline-container-orgfcfb683" class="outline-4">
<h4 id="orgfcfb683"><span class="section-number-4">6.1.3</span> C source</h4>
<div id="outline-container-orgc84fcb5" class="outline-4">
<h4 id="orgc84fcb5"><span class="section-number-4">6.1.3</span> C source</h4>
<div class="outline-text-4" id="text-6-1-3">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;">&lt;stdbool.h&gt;</span>
@ -1568,8 +1568,8 @@ from applying the updates to the original matrix.
</div>
</div>
<div id="outline-container-org0df4094" class="outline-4">
<h4 id="org0df4094"><span class="section-number-4">6.1.4</span> Performance&#x2026;</h4>
<div id="outline-container-org13b3105" class="outline-4">
<h4 id="org13b3105"><span class="section-number-4">6.1.4</span> Performance&#x2026;</h4>
<div class="outline-text-4" id="text-6-1-4">
<p>
This kernel performs best for update cycles with 2 or more rank-1 updates and the fail-rate is low.
@ -1579,8 +1579,8 @@ This kernel performs best for update cycles with 2 or more rank-1 updates and th
</div>
</div>
<div id="outline-container-org37c884a" class="outline-2">
<h2 id="org37c884a"><span class="section-number-2">7</span> Helper Functions</h2>
<div id="outline-container-org1be8170" class="outline-2">
<h2 id="org1be8170"><span class="section-number-2">7</span> Helper Functions</h2>
<div class="outline-text-2" id="text-7">
<p>
Private helper-functions that are used by the Sherman-Morrison-Woodbury kernels.
@ -1588,8 +1588,8 @@ These functions can only be used internally by the kernels in this module.
</p>
</div>
<div id="outline-container-org4625803" class="outline-3">
<h3 id="org4625803"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
<div id="outline-container-orgc47c99f" class="outline-3">
<h3 id="orgc47c99f"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
<div class="outline-text-3" id="text-7-1">
<p>
<code>qmckl_slagel_splitting</code> is the non-recursive, inner part of the 'Sherman-Morrison with update splitting'-kernel.
@ -1609,7 +1609,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
from applying the updates to the original matrix.
</p>
<table id="orgd2343b0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<table id="org4e06342" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
@ -1703,8 +1703,8 @@ from applying the updates to the original matrix.
</div>
<div id="outline-container-orgb67f71b" class="outline-4">
<h4 id="orgb67f71b"><span class="section-number-4">7.1.1</span> Requirements</h4>
<div id="outline-container-org25dc0a5" class="outline-4">
<h4 id="org25dc0a5"><span class="section-number-4">7.1.1</span> Requirements</h4>
<div class="outline-text-4" id="text-7-1-1">
<ul class="org-ul">
<li><code>LDS &gt;= 2</code></li>
@ -1721,8 +1721,8 @@ from applying the updates to the original matrix.
</div>
</div>
<div id="outline-container-orgb71080b" class="outline-4">
<h4 id="orgb71080b"><span class="section-number-4">7.1.2</span> C header</h4>
<div id="outline-container-orgd8448ba" class="outline-4">
<h4 id="orgd8448ba"><span class="section-number-4">7.1.2</span> C header</h4>
<div class="outline-text-4" id="text-7-1-2">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #0000ff;">qmckl_slagel_splitting</span> (
@ -1742,8 +1742,8 @@ from applying the updates to the original matrix.
</div>
</div>
<div id="outline-container-orgaaaeac2" class="outline-4">
<h4 id="orgaaaeac2"><span class="section-number-4">7.1.3</span> C source</h4>
<div id="outline-container-org56cf026" class="outline-4">
<h4 id="org56cf026"><span class="section-number-4">7.1.3</span> C source</h4>
<div class="outline-text-4" id="text-7-1-3">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;">&lt;stdbool.h&gt;</span>
@ -1821,8 +1821,8 @@ from applying the updates to the original matrix.
</div>
</div>
<div id="outline-container-org300f622" class="outline-4">
<h4 id="org300f622"><span class="section-number-4">7.1.4</span> Performance</h4>
<div id="outline-container-orged53e0d" class="outline-4">
<h4 id="orged53e0d"><span class="section-number-4">7.1.4</span> Performance</h4>
<div class="outline-text-4" id="text-7-1-4">
<p>
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
@ -1833,8 +1833,8 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
</div>
</div>
<div id="outline-container-org7e359e3" class="outline-2">
<h2 id="org7e359e3"><span class="section-number-2">8</span> End of files</h2>
<div id="outline-container-orga43ca3c" class="outline-2">
<h2 id="orga43ca3c"><span class="section-number-2">8</span> End of files</h2>
<div class="outline-text-2" id="text-8">
<div class="org-src-container">
<pre class="src src-c"> <span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
@ -1848,7 +1848,7 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX CoE</p>
<p class="date">Created: 2022-05-10 Tue 13:51</p>
<p class="date">Created: 2022-05-10 Tue 17:26</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

58
qmckl_tests.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2022-05-10 Tue 13:51 -->
<!-- 2022-05-10 Tue 17:27 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Data for Tests</title>
@ -233,27 +233,27 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#orgadcdbcb">1. CHBrClF</a>
<li><a href="#org7231d07">1. CHBrClF</a>
<ul>
<li><a href="#org244dc17">1.1. XYZ coordinates</a></li>
<li><a href="#org1da2751">1.2. Atomic basis set</a></li>
<li><a href="#org62555a2">1.3. Molecular orbitals</a></li>
<li><a href="#org8e1cf72">1.4. Electron coordinates</a></li>
<li><a href="#org7044e96">1.1. XYZ coordinates</a></li>
<li><a href="#org8c0561e">1.2. Atomic basis set</a></li>
<li><a href="#org8e75dc9">1.3. Molecular orbitals</a></li>
<li><a href="#org8d47400">1.4. Electron coordinates</a></li>
</ul>
</li>
<li><a href="#orgf19ee68">2. N2</a>
<li><a href="#orgb46042e">2. N2</a>
<ul>
<li><a href="#orgc704b8c">2.1. XYZ coordinates</a></li>
<li><a href="#org37c29d6">2.2. Electron coordinates</a></li>
<li><a href="#orgebbdb1a">2.3. Jastrow related data</a></li>
<li><a href="#org4cf45a8">2.1. XYZ coordinates</a></li>
<li><a href="#org1c24e60">2.2. Electron coordinates</a></li>
<li><a href="#orgea4bfd9">2.3. Jastrow related data</a></li>
</ul>
</li>
</ul>
</div>
</div>
<div id="outline-container-orgadcdbcb" class="outline-2">
<h2 id="orgadcdbcb"><span class="section-number-2">1</span> CHBrClF</h2>
<div id="outline-container-org7231d07" class="outline-2">
<h2 id="org7231d07"><span class="section-number-2">1</span> CHBrClF</h2>
<div class="outline-text-2" id="text-1">
<p>
This test is the all-electron Hartree-Fock wave function of CHClBr,
@ -337,8 +337,8 @@ and with a high maximum angular momentum.
</div>
<div id="outline-container-org244dc17" class="outline-3">
<h3 id="org244dc17"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
<div id="outline-container-org7044e96" class="outline-3">
<h3 id="org7044e96"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
<div class="outline-text-3" id="text-1-1">
<pre class="example">
5
@ -368,8 +368,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
</div>
</div>
<div id="outline-container-org1da2751" class="outline-3">
<h3 id="org1da2751"><span class="section-number-3">1.2</span> Atomic basis set</h3>
<div id="outline-container-org8c0561e" class="outline-3">
<h3 id="org8c0561e"><span class="section-number-3">1.2</span> Atomic basis set</h3>
<div class="outline-text-3" id="text-1-2">
<pre class="example">
HYDROGEN
@ -1288,8 +1288,8 @@ F 1
</div>
</div>
<div id="outline-container-org62555a2" class="outline-3">
<h3 id="org62555a2"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
<div id="outline-container-org8e75dc9" class="outline-3">
<h3 id="org8e75dc9"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
<div class="outline-text-3" id="text-1-3">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">chbrclf_mo_num</span> ((<span style="color: #228b22;">int64_t</span>) 224)
@ -60213,8 +60213,8 @@ F 1
</div>
</div>
<div id="outline-container-org8e1cf72" class="outline-3">
<h3 id="org8e1cf72"><span class="section-number-3">1.4</span> Electron coordinates</h3>
<div id="outline-container-org8d47400" class="outline-3">
<h3 id="org8d47400"><span class="section-number-3">1.4</span> Electron coordinates</h3>
<div class="outline-text-3" id="text-1-4">
<p>
Electron coordinates are stored in atomic units in normal format.
@ -60373,8 +60373,8 @@ Electron coordinates are stored in atomic units in normal format.
</div>
</div>
<div id="outline-container-orgf19ee68" class="outline-2">
<h2 id="orgf19ee68"><span class="section-number-2">2</span> N2</h2>
<div id="outline-container-orgb46042e" class="outline-2">
<h2 id="orgb46042e"><span class="section-number-2">2</span> N2</h2>
<div class="outline-text-2" id="text-2">
<p>
This test is mainly for the Jastrow factor and was supplied by
@ -60415,8 +60415,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
</table>
</div>
<div id="outline-container-orgc704b8c" class="outline-3">
<h3 id="orgc704b8c"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
<div id="outline-container-org4cf45a8" class="outline-3">
<h3 id="org4cf45a8"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
<div class="outline-text-3" id="text-2-1">
<pre class="example">
2
@ -60443,8 +60443,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
</div>
</div>
<div id="outline-container-org37c29d6" class="outline-3">
<h3 id="org37c29d6"><span class="section-number-3">2.2</span> Electron coordinates</h3>
<div id="outline-container-org1c24e60" class="outline-3">
<h3 id="org1c24e60"><span class="section-number-3">2.2</span> Electron coordinates</h3>
<div class="outline-text-3" id="text-2-2">
<p>
Electron coordinates are stored in atomic units in normal format.
@ -60473,8 +60473,8 @@ Electron coordinates are stored in atomic units in normal format.
</div>
</div>
<div id="outline-container-orgebbdb1a" class="outline-3">
<h3 id="orgebbdb1a"><span class="section-number-3">2.3</span> Jastrow related data</h3>
<div id="outline-container-orgea4bfd9" class="outline-3">
<h3 id="orgea4bfd9"><span class="section-number-3">2.3</span> Jastrow related data</h3>
<div class="outline-text-3" id="text-2-3">
<p>
This test is mainly for the Jastrow factor and was supplied by
@ -60573,7 +60573,7 @@ Ramon Panades Baruetta.
</div>
</div>
<div id="postamble" class="status">
<p class="date">Created: 2022-05-10 Tue 13:51</p>
<p class="date">Created: 2022-05-10 Tue 17:27</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

196
qmckl_trexio.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2022-05-10 Tue 13:51 -->
<!-- 2022-05-10 Tue 17:27 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>TREXIO I/O library</title>
@ -311,53 +311,53 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#org3514777">1. Local functions</a>
<li><a href="#orgc57fc71">1. Local functions</a>
<ul>
<li><a href="#orga90b2a3">1.1. Open file</a></li>
<li><a href="#orgb5ea19c">1.2. Electron</a></li>
<li><a href="#orgfba886e">1.3. Nucleus</a>
<li><a href="#org22ccad2">1.1. Open file</a></li>
<li><a href="#org4757884">1.2. Electron</a></li>
<li><a href="#org00226aa">1.3. Nucleus</a>
<ul>
<li><a href="#org1e93b15">1.3.1. Number of nuclei</a></li>
<li><a href="#org5eb8786">1.3.2. Nuclear charges</a></li>
<li><a href="#org854dec9">1.3.3. Nuclear coordinates</a></li>
<li><a href="#orgc7f031c">1.3.1. Number of nuclei</a></li>
<li><a href="#org89110cc">1.3.2. Nuclear charges</a></li>
<li><a href="#org4d172e9">1.3.3. Nuclear coordinates</a></li>
</ul>
</li>
<li><a href="#org958718a">1.4. Basis set and AOs</a>
<li><a href="#org1032998">1.4. Basis set and AOs</a>
<ul>
<li><a href="#orgd57308c">1.4.1. Basis set type</a></li>
<li><a href="#org00d511b">1.4.2. Number of shells</a></li>
<li><a href="#orga5d1351">1.4.3. Number of primitives</a></li>
<li><a href="#org04f6a6a">1.4.4. Number of atomic orbitals</a></li>
<li><a href="#org5e3eae1">1.4.5. Nucleus<sub>index</sub> array</a></li>
<li><a href="#orgfdaf0f8">1.4.6. Number of shells per nucleus</a></li>
<li><a href="#org5d8f7ea">1.4.7. Angular momentum</a></li>
<li><a href="#org79b80ee">1.4.8. Number of primitives per shell</a></li>
<li><a href="#org8da1ebd">1.4.9. Indices of the primitives</a></li>
<li><a href="#orge80223f">1.4.10. Normalization of the shells</a></li>
<li><a href="#org02ff4d8">1.4.11. Exponents</a></li>
<li><a href="#orge078560">1.4.12. Coefficients</a></li>
<li><a href="#orgf49e43a">1.4.13. Normalization of the primitivies</a></li>
<li><a href="#orgd66185f">1.4.14. AO Normalization</a></li>
<li><a href="#org06bdaa2">1.4.1. Basis set type</a></li>
<li><a href="#orgf849ede">1.4.2. Number of shells</a></li>
<li><a href="#org9927946">1.4.3. Number of primitives</a></li>
<li><a href="#orgfc8da97">1.4.4. Number of atomic orbitals</a></li>
<li><a href="#org53698c4">1.4.5. Nucleus<sub>index</sub> array</a></li>
<li><a href="#org3d73308">1.4.6. Number of shells per nucleus</a></li>
<li><a href="#org770044c">1.4.7. Angular momentum</a></li>
<li><a href="#org290f1f7">1.4.8. Number of primitives per shell</a></li>
<li><a href="#org50ae59a">1.4.9. Indices of the primitives</a></li>
<li><a href="#org9f9ccea">1.4.10. Normalization of the shells</a></li>
<li><a href="#org8fc1050">1.4.11. Exponents</a></li>
<li><a href="#org1ad42fc">1.4.12. Coefficients</a></li>
<li><a href="#org9435024">1.4.13. Normalization of the primitivies</a></li>
<li><a href="#orgd00847a">1.4.14. AO Normalization</a></li>
</ul>
</li>
<li><a href="#org4115d71">1.5. Molecular orbitals</a>
<li><a href="#orged86e0c">1.5. Molecular orbitals</a>
<ul>
<li><a href="#org91a1f94">1.5.1. Number of MOs</a></li>
<li><a href="#orgad7ed6b">1.5.2. MO coefficients</a></li>
<li><a href="#org48f571b">1.5.1. Number of MOs</a></li>
<li><a href="#org3969090">1.5.2. MO coefficients</a></li>
</ul>
</li>
<li><a href="#orge14475b">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
<li><a href="#orgeeb0082">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
</ul>
</li>
<li><a href="#org385e4b0">2. Read everything</a></li>
<li><a href="#org5dd98f1">3. Test</a>
<li><a href="#orgca62cdb">2. Read everything</a></li>
<li><a href="#org94cd73b">3. Test</a>
<ul>
<li>
<ul>
<li><a href="#orgabcc1ec">3.0.1. Electrons</a></li>
<li><a href="#orge811ddb">3.0.2. Nuclei</a></li>
<li><a href="#orgaafc407">3.0.3. Atomic basis</a></li>
<li><a href="#org1ef7c8a">3.0.4. MO Basis</a></li>
<li><a href="#org9b7438c">3.0.1. Electrons</a></li>
<li><a href="#org157da18">3.0.2. Nuclei</a></li>
<li><a href="#org167b9ad">3.0.3. Atomic basis</a></li>
<li><a href="#org7388990">3.0.4. MO Basis</a></li>
</ul>
</li>
</ul>
@ -366,8 +366,8 @@ for the JavaScript code in this tag.
</div>
</div>
<div id="outline-container-org3514777" class="outline-2">
<h2 id="org3514777"><span class="section-number-2">1</span> Local functions</h2>
<div id="outline-container-orgc57fc71" class="outline-2">
<h2 id="orgc57fc71"><span class="section-number-2">1</span> Local functions</h2>
<div class="outline-text-2" id="text-1">
<p>
Functions defined in this section are all local: they should not be
@ -390,8 +390,8 @@ In the functions defined in this section, we use as local variables
</ul>
</div>
<div id="outline-container-orga90b2a3" class="outline-3">
<h3 id="orga90b2a3"><span class="section-number-3">1.1</span> Open file</h3>
<div id="outline-container-org22ccad2" class="outline-3">
<h3 id="org22ccad2"><span class="section-number-3">1.1</span> Open file</h3>
<div class="outline-text-3" id="text-1-1">
<p>
We first define a helper function to open a file by first trying to
@ -423,8 +423,8 @@ groups of data by passing the <code>trexio_t</code> handle.
</div>
</div>
<div id="outline-container-orgb5ea19c" class="outline-3">
<h3 id="orgb5ea19c"><span class="section-number-3">1.2</span> Electron</h3>
<div id="outline-container-org4757884" class="outline-3">
<h3 id="org4757884"><span class="section-number-3">1.2</span> Electron</h3>
<div class="outline-text-3" id="text-1-2">
<p>
In this section we read all the data into the electron data structure.
@ -475,8 +475,8 @@ We read the number of up-spin and down-spin electrons.
</div>
</div>
<div id="outline-container-orgfba886e" class="outline-3">
<h3 id="orgfba886e"><span class="section-number-3">1.3</span> Nucleus</h3>
<div id="outline-container-org00226aa" class="outline-3">
<h3 id="org00226aa"><span class="section-number-3">1.3</span> Nucleus</h3>
<div class="outline-text-3" id="text-1-3">
<p>
In this section we read the number of nuclei, the molecular geometry and nuclear charges.
@ -496,8 +496,8 @@ In this section we read the number of nuclei, the molecular geometry and nuclear
</div>
</div>
<div id="outline-container-org1e93b15" class="outline-4">
<h4 id="org1e93b15"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
<div id="outline-container-orgc7f031c" class="outline-4">
<h4 id="orgc7f031c"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
<div class="outline-text-4" id="text-1-3-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucleus_num</span> = 0L;
@ -520,8 +520,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
</div>
</div>
<div id="outline-container-org5eb8786" class="outline-4">
<h4 id="org5eb8786"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
<div id="outline-container-org89110cc" class="outline-4">
<h4 id="org89110cc"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
<div class="outline-text-4" id="text-1-3-2">
<div class="org-src-container">
<pre class="src src-c">{
@ -561,8 +561,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
</div>
</div>
<div id="outline-container-org854dec9" class="outline-4">
<h4 id="org854dec9"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
<div id="outline-container-org4d172e9" class="outline-4">
<h4 id="org4d172e9"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
<div class="outline-text-4" id="text-1-3-3">
<p>
Now, we read the molecular geometry. It is stored in normal format
@ -617,8 +617,8 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
</div>
</div>
<div id="outline-container-org958718a" class="outline-3">
<h3 id="org958718a"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
<div id="outline-container-org1032998" class="outline-3">
<h3 id="org1032998"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
<div class="outline-text-3" id="text-1-4">
<p>
In this section we read the atomic basis set and atomic orbitals.
@ -644,8 +644,8 @@ In this section we read the atomic basis set and atomic orbitals.
</div>
</div>
<div id="outline-container-orgd57308c" class="outline-4">
<h4 id="orgd57308c"><span class="section-number-4">1.4.1</span> Basis set type</h4>
<div id="outline-container-org06bdaa2" class="outline-4">
<h4 id="org06bdaa2"><span class="section-number-4">1.4.1</span> Basis set type</h4>
<div class="outline-text-4" id="text-1-4-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">MAX_STR_LEN</span> 1024
@ -676,8 +676,8 @@ In this section we read the atomic basis set and atomic orbitals.
</div>
</div>
<div id="outline-container-org00d511b" class="outline-4">
<h4 id="org00d511b"><span class="section-number-4">1.4.2</span> Number of shells</h4>
<div id="outline-container-orgf849ede" class="outline-4">
<h4 id="orgf849ede"><span class="section-number-4">1.4.2</span> Number of shells</h4>
<div class="outline-text-4" id="text-1-4-2">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_num</span> = 0L;
@ -701,8 +701,8 @@ rc = qmckl_set_ao_basis_shell_num(context, shell_num);
</div>
</div>
<div id="outline-container-orga5d1351" class="outline-4">
<h4 id="orga5d1351"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
<div id="outline-container-org9927946" class="outline-4">
<h4 id="org9927946"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
<div class="outline-text-4" id="text-1-4-3">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">prim_num</span> = 0L;
@ -726,8 +726,8 @@ rc = qmckl_set_ao_basis_prim_num(context, prim_num);
</div>
</div>
<div id="outline-container-org04f6a6a" class="outline-4">
<h4 id="org04f6a6a"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
<div id="outline-container-orgfc8da97" class="outline-4">
<h4 id="orgfc8da97"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
<div class="outline-text-4" id="text-1-4-4">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span> = 0LL;
@ -751,8 +751,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
</div>
</div>
<div id="outline-container-org5e3eae1" class="outline-4">
<h4 id="org5e3eae1"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
<div id="outline-container-org53698c4" class="outline-4">
<h4 id="org53698c4"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
<div class="outline-text-4" id="text-1-4-5">
<div class="org-src-container">
<pre class="src src-c">{
@ -839,8 +839,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
</div>
</div>
<div id="outline-container-orgfdaf0f8" class="outline-4">
<h4 id="orgfdaf0f8"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
<div id="outline-container-org3d73308" class="outline-4">
<h4 id="org3d73308"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
<div class="outline-text-4" id="text-1-4-6">
<div class="org-src-container">
<pre class="src src-c">{
@ -925,8 +925,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
</div>
</div>
<div id="outline-container-org5d8f7ea" class="outline-4">
<h4 id="org5d8f7ea"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
<div id="outline-container-org770044c" class="outline-4">
<h4 id="org770044c"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
<div class="outline-text-4" id="text-1-4-7">
<div class="org-src-container">
<pre class="src src-c">{
@ -971,8 +971,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
</div>
</div>
<div id="outline-container-org79b80ee" class="outline-4">
<h4 id="org79b80ee"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
<div id="outline-container-org290f1f7" class="outline-4">
<h4 id="org290f1f7"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
<div class="outline-text-4" id="text-1-4-8">
<div class="org-src-container">
<pre class="src src-c">{
@ -1056,8 +1056,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
</div>
</div>
<div id="outline-container-org8da1ebd" class="outline-4">
<h4 id="org8da1ebd"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
<div id="outline-container-org50ae59a" class="outline-4">
<h4 id="org50ae59a"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
<div class="outline-text-4" id="text-1-4-9">
<div class="org-src-container">
<pre class="src src-c">{
@ -1137,8 +1137,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
</div>
</div>
<div id="outline-container-orge80223f" class="outline-4">
<h4 id="orge80223f"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
<div id="outline-container-org9f9ccea" class="outline-4">
<h4 id="org9f9ccea"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
<div class="outline-text-4" id="text-1-4-10">
<div class="org-src-container">
<pre class="src src-c">{
@ -1183,8 +1183,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
</div>
</div>
<div id="outline-container-org02ff4d8" class="outline-4">
<h4 id="org02ff4d8"><span class="section-number-4">1.4.11</span> Exponents</h4>
<div id="outline-container-org8fc1050" class="outline-4">
<h4 id="org8fc1050"><span class="section-number-4">1.4.11</span> Exponents</h4>
<div class="outline-text-4" id="text-1-4-11">
<div class="org-src-container">
<pre class="src src-c">{
@ -1229,8 +1229,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
</div>
</div>
<div id="outline-container-orge078560" class="outline-4">
<h4 id="orge078560"><span class="section-number-4">1.4.12</span> Coefficients</h4>
<div id="outline-container-org1ad42fc" class="outline-4">
<h4 id="org1ad42fc"><span class="section-number-4">1.4.12</span> Coefficients</h4>
<div class="outline-text-4" id="text-1-4-12">
<div class="org-src-container">
<pre class="src src-c">{
@ -1275,8 +1275,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
</div>
</div>
<div id="outline-container-orgf49e43a" class="outline-4">
<h4 id="orgf49e43a"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
<div id="outline-container-org9435024" class="outline-4">
<h4 id="org9435024"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
<div class="outline-text-4" id="text-1-4-13">
<div class="org-src-container">
<pre class="src src-c">{
@ -1321,8 +1321,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
</div>
</div>
<div id="outline-container-orgd66185f" class="outline-4">
<h4 id="orgd66185f"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
<div id="outline-container-orgd00847a" class="outline-4">
<h4 id="orgd00847a"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
<div class="outline-text-4" id="text-1-4-14">
<div class="org-src-container">
<pre class="src src-c">{
@ -1377,8 +1377,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
</div>
</div>
</div>
<div id="outline-container-org4115d71" class="outline-3">
<h3 id="org4115d71"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
<div id="outline-container-orged86e0c" class="outline-3">
<h3 id="orged86e0c"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
<div class="outline-text-3" id="text-1-5">
<p>
In this section we read the MO coefficients.
@ -1404,8 +1404,8 @@ In this section we read the MO coefficients.
</div>
</div>
<div id="outline-container-org91a1f94" class="outline-4">
<h4 id="org91a1f94"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
<div id="outline-container-org48f571b" class="outline-4">
<h4 id="org48f571b"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
<div class="outline-text-4" id="text-1-5-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span> = 0L;
@ -1428,8 +1428,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
</div>
</div>
<div id="outline-container-orgad7ed6b" class="outline-4">
<h4 id="orgad7ed6b"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
<div id="outline-container-org3969090" class="outline-4">
<h4 id="org3969090"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
<div class="outline-text-4" id="text-1-5-2">
<div class="org-src-container">
<pre class="src src-c">{
@ -1478,12 +1478,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
</div>
</div>
<div id="outline-container-orge14475b" class="outline-3">
<h3 id="orge14475b"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
<div id="outline-container-orgeeb0082" class="outline-3">
<h3 id="orgeeb0082"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
</div>
</div>
<div id="outline-container-org385e4b0" class="outline-2">
<h2 id="org385e4b0"><span class="section-number-2">2</span> Read everything</h2>
<div id="outline-container-orgca62cdb" class="outline-2">
<h2 id="orgca62cdb"><span class="section-number-2">2</span> Read everything</h2>
<div class="outline-text-2" id="text-2">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
@ -1570,8 +1570,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
</div>
</div>
<div id="outline-container-org5dd98f1" class="outline-2">
<h2 id="org5dd98f1"><span class="section-number-2">3</span> Test</h2>
<div id="outline-container-org94cd73b" class="outline-2">
<h2 id="org94cd73b"><span class="section-number-2">3</span> Test</h2>
<div class="outline-text-2" id="text-3">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO
@ -1605,8 +1605,8 @@ rc = qmckl_trexio_read(context, fname, 255);
</div>
</div>
<div id="outline-container-orgabcc1ec" class="outline-4">
<h4 id="orgabcc1ec"><span class="section-number-4">3.0.1</span> Electrons</h4>
<div id="outline-container-org9b7438c" class="outline-4">
<h4 id="org9b7438c"><span class="section-number-4">3.0.1</span> Electrons</h4>
<div class="outline-text-4" id="text-3-0-1">
<div class="org-src-container">
<pre class="src src-c">printf(<span style="color: #8b2252;">"Electrons\n"</span>);
@ -1624,8 +1624,8 @@ rc = qmckl_get_electron_down_num(context, &amp;dn_num);
</div>
</div>
<div id="outline-container-orge811ddb" class="outline-4">
<h4 id="orge811ddb"><span class="section-number-4">3.0.2</span> Nuclei</h4>
<div id="outline-container-org157da18" class="outline-4">
<h4 id="org157da18"><span class="section-number-4">3.0.2</span> Nuclei</h4>
<div class="outline-text-4" id="text-3-0-2">
<div class="org-src-container">
<pre class="src src-c">printf(<span style="color: #8b2252;">"Nuclei\n"</span>);
@ -1665,8 +1665,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
</div>
</div>
<div id="outline-container-orgaafc407" class="outline-4">
<h4 id="orgaafc407"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
<div id="outline-container-org167b9ad" class="outline-4">
<h4 id="org167b9ad"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
<div class="outline-text-4" id="text-3-0-3">
<div class="org-src-container">
<pre class="src src-c">printf(<span style="color: #8b2252;">"Atomic basis\n"</span>);
@ -1774,8 +1774,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
</div>
</div>
<div id="outline-container-org1ef7c8a" class="outline-4">
<h4 id="org1ef7c8a"><span class="section-number-4">3.0.4</span> MO Basis</h4>
<div id="outline-container-org7388990" class="outline-4">
<h4 id="org7388990"><span class="section-number-4">3.0.4</span> MO Basis</h4>
<div class="outline-text-4" id="text-3-0-4">
<div class="org-src-container">
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
@ -1805,7 +1805,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX CoE</p>
<p class="date">Created: 2022-05-10 Tue 13:51</p>
<p class="date">Created: 2022-05-10 Tue 17:27</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

46
qmckl_verificarlo.html
View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2022-05-10 Tue 13:51 -->
<!-- 2022-05-10 Tue 17:26 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Verificarlo CI</title>
@ -311,22 +311,22 @@ for the JavaScript code in this tag.
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#org5526f80">1. Verificarlo probes</a>
<li><a href="#orgfc972fa">1. Verificarlo probes</a>
<ul>
<li><a href="#org7b6117a">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
<li><a href="#orgdb3fd95">1.2. Standard probe, without check</a></li>
<li><a href="#org414bfad">1.3. Probe with absolute check</a></li>
<li><a href="#org03d48f5">1.4. Probe with relative check</a></li>
<li><a href="#orgbb8761c">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
<li><a href="#orgb8833ba">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
<li><a href="#org17fed8a">1.2. Standard probe, without check</a></li>
<li><a href="#org854dcbb">1.3. Probe with absolute check</a></li>
<li><a href="#org4e51c1d">1.4. Probe with relative check</a></li>
<li><a href="#org75f43d1">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
</ul>
</li>
<li><a href="#org9412953">2. Fortran wrappers</a></li>
<li><a href="#org0baaf9a">2. Fortran wrappers</a></li>
</ul>
</div>
</div>
<div id="outline-container-org5526f80" class="outline-2">
<h2 id="org5526f80"><span class="section-number-2">1</span> Verificarlo probes</h2>
<div id="outline-container-orgfc972fa" class="outline-2">
<h2 id="orgfc972fa"><span class="section-number-2">1</span> Verificarlo probes</h2>
<div class="outline-text-2" id="text-1">
<p>
This file contains utility functions to enable the Verificarlo
@ -377,8 +377,8 @@ To learn more about Verificarlo CI :
</div>
<div id="outline-container-org7b6117a" class="outline-3">
<h3 id="org7b6117a"><span class="section-number-3">1.1</span> Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</h3>
<div id="outline-container-orgb8833ba" class="outline-3">
<h3 id="orgb8833ba"><span class="section-number-3">1.1</span> Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</h3>
<div class="outline-text-3" id="text-1-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> VFC_CI
@ -398,8 +398,8 @@ To learn more about Verificarlo CI :
</div>
</div>
<div id="outline-container-orgdb3fd95" class="outline-3">
<h3 id="orgdb3fd95"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
<div id="outline-container-org17fed8a" class="outline-3">
<h3 id="org17fed8a"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
<div class="outline-text-3" id="text-1-2">
<ul class="org-ul">
<li>if <code>VFC_CI</code> is defined, place a standard probe</li>
@ -434,8 +434,8 @@ if <code>VFC_CI</code> is undefined, return <code>false</code> (no error)
</div>
</div>
<div id="outline-container-org414bfad" class="outline-3">
<h3 id="org414bfad"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
<div id="outline-container-org854dcbb" class="outline-3">
<h3 id="org854dcbb"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
<div class="outline-text-3" id="text-1-3">
<ul class="org-ul">
<li>if <code>VFC_CI</code> is defined, place a probe with an absolute check</li>
@ -475,8 +475,8 @@ and accuracy
</div>
</div>
<div id="outline-container-org03d48f5" class="outline-3">
<h3 id="org03d48f5"><span class="section-number-3">1.4</span> Probe with relative check</h3>
<div id="outline-container-org4e51c1d" class="outline-3">
<h3 id="org4e51c1d"><span class="section-number-3">1.4</span> Probe with relative check</h3>
<div class="outline-text-3" id="text-1-4">
<ul class="org-ul">
<li>if <code>VFC_CI</code> is defined, place a probe with a relative check</li>
@ -516,8 +516,8 @@ and accuracy
</div>
</div>
<div id="outline-container-orgbb8761c" class="outline-3">
<h3 id="orgbb8761c"><span class="section-number-3">1.5</span> Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</h3>
<div id="outline-container-org75f43d1" class="outline-3">
<h3 id="org75f43d1"><span class="section-number-3">1.5</span> Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</h3>
<div class="outline-text-3" id="text-1-5">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> VFC_CI
@ -538,8 +538,8 @@ and accuracy
</div>
</div>
<div id="outline-container-org9412953" class="outline-2">
<h2 id="org9412953"><span class="section-number-2">2</span> Fortran wrappers</h2>
<div id="outline-container-org0baaf9a" class="outline-2">
<h2 id="org0baaf9a"><span class="section-number-2">2</span> Fortran wrappers</h2>
<div class="outline-text-2" id="text-2">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
@ -663,7 +663,7 @@ and accuracy
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX CoE</p>
<p class="date">Created: 2022-05-10 Tue 13:51</p>
<p class="date">Created: 2022-05-10 Tue 17:26</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>