mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2025-01-08 04:19:15 +01:00
Deploying to gh-pages from @ TREX-CoE/qmckl@6bf9388a4e 🚀
This commit is contained in:
scemama
parent
756a0fd351
commit
beaaf16eb0
@ -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>
|
||||
<!-- 2023-11-15 Wed 12:21 -->
|
||||
<!-- 2023-11-28 Tue 16:09 -->
|
||||
<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>
|
||||
@ -375,7 +375,7 @@ and bug reports should be submitted at
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-15 Wed 12:21</p>
|
||||
<p class="date">Created: 2023-11-28 Tue 16:09</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-15 Wed 12:21 -->
|
||||
<!-- 2023-11-28 Tue 16:09 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Introduction</title>
|
||||
@ -346,36 +346,36 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org05028fe">1. Installing QMCkl</a>
|
||||
<li><a href="#org8b710d4">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#orgefbabc6">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#orga3ae568">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#orgace49dd">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org67f9400">1.2. Installing from the source repository (for developers)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org07b31ba">2. Using QMCkl</a></li>
|
||||
<li><a href="#org142fde3">3. Developing in QMCkl</a>
|
||||
<li><a href="#orgc39ea54">2. Using QMCkl</a></li>
|
||||
<li><a href="#orgc5a39b7">3. Developing in QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org13c8a87">3.1. Literate programming</a></li>
|
||||
<li><a href="#org2cbed30">3.2. Source code editing</a></li>
|
||||
<li><a href="#orgc6abc21">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org2230f43">3.4. Coding rules</a></li>
|
||||
<li><a href="#org130bb95">3.5. Design of the library</a></li>
|
||||
<li><a href="#org5be3a46">3.6. Naming conventions</a></li>
|
||||
<li><a href="#orgd9501ca">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org43638f8">3.8. Global state</a></li>
|
||||
<li><a href="#orgdeee03b">3.9. Headers</a></li>
|
||||
<li><a href="#org91708e9">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org046a852">3.11. High-level functions</a></li>
|
||||
<li><a href="#orge4d9186">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org87dc856">3.13. Algorithms</a></li>
|
||||
<li><a href="#org5cf75cf">3.1. Literate programming</a></li>
|
||||
<li><a href="#org5d61e70">3.2. Source code editing</a></li>
|
||||
<li><a href="#orgaac754d">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org2d33139">3.4. Coding rules</a></li>
|
||||
<li><a href="#org30d655c">3.5. Design of the library</a></li>
|
||||
<li><a href="#org415ae52">3.6. Naming conventions</a></li>
|
||||
<li><a href="#orgfd5ff3a">3.7. Application programming interface</a></li>
|
||||
<li><a href="#orgca4fbd8">3.8. Global state</a></li>
|
||||
<li><a href="#org8506b31">3.9. Headers</a></li>
|
||||
<li><a href="#org7f6a9b2">3.10. Low-level functions</a></li>
|
||||
<li><a href="#orgd7e0b67">3.11. High-level functions</a></li>
|
||||
<li><a href="#orgb67fd6c">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org2b63361">3.13. Algorithms</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org05028fe" class="outline-2">
|
||||
<h2 id="org05028fe"><span class="section-number-2">1</span> Installing QMCkl</h2>
|
||||
<div id="outline-container-org8b710d4" class="outline-2">
|
||||
<h2 id="org8b710d4"><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
|
||||
@ -384,8 +384,8 @@ The latest version fo QMCkl can be downloaded
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgefbabc6" class="outline-3">
|
||||
<h3 id="orgefbabc6"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
|
||||
<div id="outline-container-orgace49dd" class="outline-3">
|
||||
<h3 id="orgace49dd"><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
|
||||
@ -400,8 +400,8 @@ options are defined using <code>CFLAGS</code> and <code>FCFLAGS</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga3ae568" class="outline-3">
|
||||
<h3 id="orga3ae568"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
|
||||
<div id="outline-container-org67f9400" class="outline-3">
|
||||
<h3 id="org67f9400"><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
|
||||
@ -422,8 +422,8 @@ to be executed first.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org07b31ba" class="outline-2">
|
||||
<h2 id="org07b31ba"><span class="section-number-2">2</span> Using QMCkl</h2>
|
||||
<div id="outline-container-orgc39ea54" class="outline-2">
|
||||
<h2 id="orgc39ea54"><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
|
||||
@ -452,12 +452,12 @@ Both files are located in the <code>include/</code> directory.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org142fde3" class="outline-2">
|
||||
<h2 id="org142fde3"><span class="section-number-2">3</span> Developing in QMCkl</h2>
|
||||
<div id="outline-container-orgc5a39b7" class="outline-2">
|
||||
<h2 id="orgc5a39b7"><span class="section-number-2">3</span> Developing in QMCkl</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org13c8a87" class="outline-3">
|
||||
<h3 id="org13c8a87"><span class="section-number-3">3.1</span> Literate programming</h3>
|
||||
<div id="outline-container-org5cf75cf" class="outline-3">
|
||||
<h3 id="org5cf75cf"><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
|
||||
@ -507,8 +507,8 @@ tarball contains the generated source code.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2cbed30" class="outline-3">
|
||||
<h3 id="org2cbed30"><span class="section-number-3">3.2</span> Source code editing</h3>
|
||||
<div id="outline-container-org5d61e70" class="outline-3">
|
||||
<h3 id="org5d61e70"><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>.
|
||||
@ -539,8 +539,8 @@ org-mode.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc6abc21" class="outline-3">
|
||||
<h3 id="orgc6abc21"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
|
||||
<div id="outline-container-orgaac754d" class="outline-3">
|
||||
<h3 id="orgaac754d"><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
|
||||
@ -604,8 +604,8 @@ For more guidelines on using Fortran to generate a C interface, see
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2230f43" class="outline-3">
|
||||
<h3 id="org2230f43"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org2d33139" class="outline-3">
|
||||
<h3 id="org2d33139"><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
|
||||
@ -625,8 +625,8 @@ make cppcheck ; cat cppcheck.out
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org130bb95" class="outline-3">
|
||||
<h3 id="org130bb95"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org30d655c" class="outline-3">
|
||||
<h3 id="org30d655c"><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
|
||||
@ -637,8 +637,8 @@ functions (see below).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5be3a46" class="outline-3">
|
||||
<h3 id="org5be3a46"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org415ae52" class="outline-3">
|
||||
<h3 id="org415ae52"><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
|
||||
@ -659,8 +659,8 @@ form is allowed.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd9501ca" class="outline-3">
|
||||
<h3 id="orgd9501ca"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-orgfd5ff3a" class="outline-3">
|
||||
<h3 id="orgfd5ff3a"><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
|
||||
@ -692,15 +692,15 @@ bindings in other languages in other repositories.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org43638f8" class="outline-3">
|
||||
<h3 id="org43638f8"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-orgca4fbd8" class="outline-3">
|
||||
<h3 id="orgca4fbd8"><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="orga928044">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org30b08c6">=context=</a> contains the global
|
||||
state of the library, and is used as the first argument of many
|
||||
QMCkl functions.
|
||||
</p>
|
||||
@ -714,8 +714,8 @@ the state is done by setters and getters, prefixed by
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdeee03b" class="outline-3">
|
||||
<h3 id="orgdeee03b"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org8506b31" class="outline-3">
|
||||
<h3 id="org8506b31"><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
|
||||
@ -803,8 +803,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org91708e9" class="outline-3">
|
||||
<h3 id="org91708e9"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org7f6a9b2" class="outline-3">
|
||||
<h3 id="org7f6a9b2"><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
|
||||
@ -813,14 +813,14 @@ 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="#orga928044"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org30b08c6"><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-org046a852" class="outline-3">
|
||||
<h3 id="org046a852"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-orgd7e0b67" class="outline-3">
|
||||
<h3 id="orgd7e0b67"><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.
|
||||
@ -832,8 +832,8 @@ temporary storage, to simplify the use of accelerators.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge4d9186" class="outline-3">
|
||||
<h3 id="orge4d9186"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-orgb67fd6c" class="outline-3">
|
||||
<h3 id="orgb67fd6c"><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
|
||||
@ -841,7 +841,7 @@ 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="#orga928044"><code>context</code></a> variable.
|
||||
specified in the <a href="#org30b08c6"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org87dc856" class="outline-3">
|
||||
<h3 id="org87dc856"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org2b63361" class="outline-3">
|
||||
<h3 id="org2b63361"><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
|
||||
@ -926,7 +926,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-15 Wed 12:21</p>
|
||||
<p class="date">Created: 2023-11-28 Tue 16:09</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
220
qmckl_ao.html
220
qmckl_ao.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-15 Wed 12:21 -->
|
||||
<!-- 2023-11-28 Tue 16:09 -->
|
||||
<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>
|
||||
@ -346,61 +346,61 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgaaeaf64">1. Introduction</a></li>
|
||||
<li><a href="#orgdd2812c">2. Context</a>
|
||||
<li><a href="#org35b7929">1. Introduction</a></li>
|
||||
<li><a href="#org78e36a7">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org9501fad">2.1. Constant data</a>
|
||||
<li><a href="#orge9a663a">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#orgf65ab71">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org0f7e678">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org3a569d5">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org1ca9a1c">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org1026aec">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org46e8885">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2ef9fbe">2.1.2. Access functions</a>
|
||||
<li><a href="#orgffc2358">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org13d99be">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org2a0e8ef">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org16d9ec5">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgbaeb603">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3d407e0">2.2. Computed data</a>
|
||||
<li><a href="#orge16eed1">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org7409a98">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgfcab13f">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org33d9c08">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org12cac7a">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgdf5c220">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org68f9b70">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd102640">3. Radial part</a>
|
||||
<li><a href="#orga94561b">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org8baa049">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org643cd1e">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org51397bb">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org360e65c">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org7fb3e48">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org3d90060">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgea95c4e">4. Polynomial part</a>
|
||||
<li><a href="#org6a13a09">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org8da495c">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org9a068c9">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org025fb59">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org8dc4d3c">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org955e291">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org95c6927">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org3266f95">5.1. Values only</a>
|
||||
<li><a href="#orga5ef75d">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org5f635b2">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgf41fd7c">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org24b561a">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#org588a03b">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org06c4974">5.1.2. HPC version</a></li>
|
||||
<li><a href="#orgf728fe9">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4b62eb2">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org010c092">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org9ded9d4">5.2.1. Reference version</a></li>
|
||||
<li><a href="#org7a03c56">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org852dd3e">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org37806ee">5.2.1. Reference version</a></li>
|
||||
<li><a href="#orgcfac02e">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org8f87713">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -409,8 +409,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaaeaf64" class="outline-2">
|
||||
<h2 id="orgaaeaf64"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org35b7929" class="outline-2">
|
||||
<h2 id="org35b7929"><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
|
||||
@ -463,19 +463,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdd2812c" class="outline-2">
|
||||
<h2 id="orgdd2812c"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org78e36a7" class="outline-2">
|
||||
<h2 id="org78e36a7"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org9501fad" class="outline-3">
|
||||
<h3 id="org9501fad"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-orge9a663a" class="outline-3">
|
||||
<h3 id="orge9a663a"><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="orgb98cca7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdbd25e2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -709,7 +709,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org8f968d9"><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="org67078b3"><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>,
|
||||
@ -746,7 +746,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="orgba08d80"><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="org44050cf"><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>);
|
||||
|
||||
@ -784,17 +784,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf65ab71" class="outline-4">
|
||||
<h4 id="orgf65ab71"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org0f7e678" class="outline-4">
|
||||
<h4 id="org0f7e678"><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="#orgdd2812c">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org78e36a7">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3a569d5" class="outline-5">
|
||||
<h5 id="org3a569d5"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org1026aec" class="outline-5">
|
||||
<h5 id="org1026aec"><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
|
||||
@ -918,8 +918,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ca9a1c" class="outline-5">
|
||||
<h5 id="org1ca9a1c"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org46e8885" class="outline-5">
|
||||
<h5 id="org46e8885"><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>
|
||||
@ -1102,17 +1102,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2ef9fbe" class="outline-4">
|
||||
<h4 id="org2ef9fbe"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-orgffc2358" class="outline-4">
|
||||
<h4 id="orgffc2358"><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="#orgdd2812c">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org78e36a7">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org13d99be" class="outline-5">
|
||||
<h5 id="org13d99be"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org16d9ec5" class="outline-5">
|
||||
<h5 id="org16d9ec5"><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>
|
||||
@ -1234,8 +1234,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2a0e8ef" class="outline-5">
|
||||
<h5 id="org2a0e8ef"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgbaeb603" class="outline-5">
|
||||
<h5 id="orgbaeb603"><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>
|
||||
@ -1419,8 +1419,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d407e0" class="outline-3">
|
||||
<h3 id="org3d407e0"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-orge16eed1" class="outline-3">
|
||||
<h3 id="orge16eed1"><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:
|
||||
@ -1495,8 +1495,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7409a98" class="outline-4">
|
||||
<h4 id="org7409a98"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org12cac7a" class="outline-4">
|
||||
<h4 id="org12cac7a"><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
|
||||
@ -1510,8 +1510,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfcab13f" class="outline-4">
|
||||
<h4 id="orgfcab13f"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-orgdf5c220" class="outline-4">
|
||||
<h4 id="orgdf5c220"><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:
|
||||
@ -1541,8 +1541,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org33d9c08" class="outline-4">
|
||||
<h4 id="org33d9c08"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-org68f9b70" class="outline-4">
|
||||
<h4 id="org68f9b70"><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>
|
||||
@ -1555,7 +1555,7 @@ 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="#org643cd1e">3.2</a>.
|
||||
See section <a href="#org7fb3e48">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1568,7 +1568,7 @@ See section <a href="#org643cd1e">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org51397bb">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org3d90060">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1582,7 +1582,7 @@ evaluated at the current coordinates. See section <a href="#org51397bb">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="#org955e291">5</a>.
|
||||
See section <a href="#org95c6927">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1607,7 +1607,7 @@ Uses the given array to compute the VGL.
|
||||
|
||||
<p>
|
||||
Returns the array of values of the atomic orbitals evaluated at
|
||||
the current coordinates. See section <a href="#org955e291">5</a>.
|
||||
the current coordinates. See section <a href="#org95c6927">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1626,12 +1626,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd102640" class="outline-2">
|
||||
<h2 id="orgd102640"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-orga94561b" class="outline-2">
|
||||
<h2 id="orga94561b"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org8baa049" class="outline-3">
|
||||
<h3 id="org8baa049"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org360e65c" class="outline-3">
|
||||
<h3 id="org360e65c"><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
|
||||
@ -1805,10 +1805,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org643cd1e" class="outline-3">
|
||||
<h3 id="org643cd1e"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org7fb3e48" class="outline-3">
|
||||
<h3 id="org7fb3e48"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org51bd78a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5148552" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1968,10 +1968,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org51397bb" class="outline-3">
|
||||
<h3 id="org51397bb"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org3d90060" class="outline-3">
|
||||
<h3 id="org3d90060"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="orgd4345cd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org43b9afa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2227,8 +2227,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgea95c4e" class="outline-2">
|
||||
<h2 id="orgea95c4e"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org6a13a09" class="outline-2">
|
||||
<h2 id="org6a13a09"><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
|
||||
@ -2248,8 +2248,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8da495c" class="outline-3">
|
||||
<h3 id="org8da495c"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org025fb59" class="outline-3">
|
||||
<h3 id="org025fb59"><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>
|
||||
@ -2261,7 +2261,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="orge6fa926" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1af2344" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2404,8 +2404,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9a068c9" class="outline-3">
|
||||
<h3 id="org9a068c9"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org8dc4d3c" class="outline-3">
|
||||
<h3 id="org8dc4d3c"><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 \(\mathbf{R}_i\)
|
||||
@ -2450,7 +2450,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org1462879" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4543cc2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3245,18 +3245,18 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org955e291" class="outline-2">
|
||||
<h2 id="org955e291"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org95c6927" class="outline-2">
|
||||
<h2 id="org95c6927"><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-org3266f95" class="outline-3">
|
||||
<h3 id="org3266f95"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-orga5ef75d" class="outline-3">
|
||||
<h3 id="orga5ef75d"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
</div>
|
||||
<div id="outline-container-org5f635b2" class="outline-4">
|
||||
<h4 id="org5f635b2"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org588a03b" class="outline-4">
|
||||
<h4 id="org588a03b"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="org064e7a7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga2dac6d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3393,7 +3393,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
<span style="color: #a020f0;">bind</span>(C) <span style="color: #a020f0;">result</span>(info)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>, <span style="color: #a020f0;">only</span>: qmckl_ao_polynomial_vgl
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>, <span style="color: #a020f0;">only</span>: qmckl_ao_polynomial_vgl, qmckl_get_numprec_epsilon
|
||||
<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: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> ao_num</span>
|
||||
@ -3445,7 +3445,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
info = QMCKL_SUCCESS
|
||||
|
||||
! <span style="color: #b22222;">Don't compute polynomials when the radial part is zero.</span>
|
||||
cutoff = 27.631021115928547d0 !<span style="color: #b22222;">-dlog(1.d-12)</span>
|
||||
cutoff = -dlog(qmckl_get_numprec_epsilon(context))
|
||||
|
||||
<span style="color: #a020f0;">do</span> ipoint = 1, point_num
|
||||
e_coord(1) = coord(ipoint,1)
|
||||
@ -3496,10 +3496,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf41fd7c" class="outline-4">
|
||||
<h4 id="orgf41fd7c"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-org06c4974" class="outline-4">
|
||||
<h4 id="org06c4974"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org72b9de4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgef56b8a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3657,8 +3657,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org24b561a" class="outline-4">
|
||||
<h4 id="org24b561a"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orgf728fe9" class="outline-4">
|
||||
<h4 id="orgf728fe9"><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> (
|
||||
@ -3707,14 +3707,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4b62eb2" class="outline-3">
|
||||
<h3 id="org4b62eb2"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org010c092" class="outline-3">
|
||||
<h3 id="org010c092"><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-org9ded9d4" class="outline-4">
|
||||
<h4 id="org9ded9d4"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
||||
<div id="outline-container-org37806ee" class="outline-4">
|
||||
<h4 id="org37806ee"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org9884bdc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7635250" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3851,7 +3851,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
<span style="color: #a020f0;">bind</span>(C) <span style="color: #a020f0;">result</span>(info)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>, <span style="color: #a020f0;">only</span> : qmckl_ao_polynomial_vgl
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>, <span style="color: #a020f0;">only</span> : qmckl_ao_polynomial_vgl, qmckl_get_numprec_epsilon
|
||||
<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: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> ao_num</span>
|
||||
@ -3902,7 +3902,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
info = QMCKL_SUCCESS
|
||||
|
||||
! <span style="color: #b22222;">Don't compute polynomials when the radial part is zero.</span>
|
||||
cutoff = 27.631021115928547d0 ! <span style="color: #b22222;">-dlog(1.d-12)</span>
|
||||
cutoff = -dlog(qmckl_get_numprec_epsilon(context))
|
||||
|
||||
<span style="color: #a020f0;">do</span> ipoint = 1, point_num
|
||||
e_coord(1) = coord(ipoint,1)
|
||||
@ -3982,10 +3982,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a03c56" class="outline-4">
|
||||
<h4 id="org7a03c56"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgcfac02e" class="outline-4">
|
||||
<h4 id="orgcfac02e"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org113c4ff" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org48f72c0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4144,8 +4144,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org852dd3e" class="outline-4">
|
||||
<h4 id="org852dd3e"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org8f87713" class="outline-4">
|
||||
<h4 id="org8f87713"><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> (
|
||||
@ -4197,7 +4197,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-15 Wed 12:21</p>
|
||||
<p class="date">Created: 2023-11-28 Tue 16:09</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
184
qmckl_blas.html
184
qmckl_blas.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-15 Wed 12:21 -->
|
||||
<!-- 2023-11-28 Tue 16:09 -->
|
||||
<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>
|
||||
@ -346,56 +346,56 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgabb10e8">-</a></li>
|
||||
<li><a href="#org9231e2d">1. Data types</a>
|
||||
<li><a href="#orgdc67ee9">-</a></li>
|
||||
<li><a href="#org9fbbd68">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org6e57613">1.1. Vector</a></li>
|
||||
<li><a href="#org99ef3b1">1.2. Matrix</a></li>
|
||||
<li><a href="#org7887c7b">1.3. Tensor</a></li>
|
||||
<li><a href="#orgdc564be">1.4. Reshaping</a>
|
||||
<li><a href="#org4f8c8df">1.1. Vector</a></li>
|
||||
<li><a href="#orga3e4859">1.2. Matrix</a></li>
|
||||
<li><a href="#org741d307">1.3. Tensor</a></li>
|
||||
<li><a href="#org2cb8ed8">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org53c7b65">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgbb84f45">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orge4e8169">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgb68c9d3">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org6678563">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org97b83ce">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#orgd610eb6">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org5b79b86">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgd4d7459">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orged616d8">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orga90a0ad">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgec71852">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc3d4d86">1.5. Access macros</a></li>
|
||||
<li><a href="#orgb38f5b0">1.6. Set all elements</a>
|
||||
<li><a href="#org4dac1c9">1.5. Access macros</a></li>
|
||||
<li><a href="#org57e415c">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#orgc005d2b">1.6.1. Vector</a></li>
|
||||
<li><a href="#org043c3b4">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org3fa5a9b">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org19b5de8">1.6.1. Vector</a></li>
|
||||
<li><a href="#org3c7cfc2">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org008272d">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb88ed46">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orgf8c4d4c">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
<li><a href="#org02a6e6d">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org2570ed0">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org37bd920">2. Matrix operations</a>
|
||||
<li><a href="#org0c63a89">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#orgfeae2e3">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org1930441">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org6788be7">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orgc77d96c">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org1aba226">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org68529d2">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org3486418">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org8ff5267">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org8bb00a3">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org0f6eb5d">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgc4b1f39">2.5.1. C interface</a></li>
|
||||
<li><a href="#org61cb29b">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5a21f9c">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org717b5be">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2aae6cb">3. Utilities</a></li>
|
||||
<li><a href="#orgcf8e40a">3. Utilities</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgabb10e8" class="outline-2">
|
||||
<h2 id="orgabb10e8">-</h2>
|
||||
<div class="outline-text-2" id="text-orgabb10e8">
|
||||
<div id="outline-container-orgdc67ee9" class="outline-2">
|
||||
<h2 id="orgdc67ee9">-</h2>
|
||||
<div class="outline-text-2" id="text-orgdc67ee9">
|
||||
<p>
|
||||
Basic linear algebra data types and operations are described in this file.
|
||||
The data types are private, so that HPC implementations can use
|
||||
@ -409,12 +409,12 @@ are not intended to be passed to external codes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9231e2d" class="outline-2">
|
||||
<h2 id="org9231e2d"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org9fbbd68" class="outline-2">
|
||||
<h2 id="org9fbbd68"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org6e57613" class="outline-3">
|
||||
<h3 id="org6e57613"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org4f8c8df" class="outline-3">
|
||||
<h3 id="org4f8c8df"><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">
|
||||
|
||||
@ -468,8 +468,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org99ef3b1" class="outline-3">
|
||||
<h3 id="org99ef3b1"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-orga3e4859" class="outline-3">
|
||||
<h3 id="orga3e4859"><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">
|
||||
|
||||
@ -529,8 +529,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7887c7b" class="outline-3">
|
||||
<h3 id="org7887c7b"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org741d307" class="outline-3">
|
||||
<h3 id="org741d307"><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">
|
||||
|
||||
@ -597,16 +597,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdc564be" class="outline-3">
|
||||
<h3 id="orgdc564be"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org2cb8ed8" class="outline-3">
|
||||
<h3 id="org2cb8ed8"><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-org53c7b65" class="outline-4">
|
||||
<h4 id="org53c7b65"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-orgd610eb6" class="outline-4">
|
||||
<h4 id="orgd610eb6"><span class="section-number-4">1.4.1</span> Vector -> 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>
|
||||
@ -622,8 +622,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbb84f45" class="outline-4">
|
||||
<h4 id="orgbb84f45"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org5b79b86" class="outline-4">
|
||||
<h4 id="org5b79b86"><span class="section-number-4">1.4.2</span> Vector -> 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>
|
||||
@ -639,8 +639,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge4e8169" class="outline-4">
|
||||
<h4 id="orge4e8169"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-orgd4d7459" class="outline-4">
|
||||
<h4 id="orgd4d7459"><span class="section-number-4">1.4.3</span> Matrix -> 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>
|
||||
@ -654,8 +654,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb68c9d3" class="outline-4">
|
||||
<h4 id="orgb68c9d3"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-orged616d8" class="outline-4">
|
||||
<h4 id="orged616d8"><span class="section-number-4">1.4.4</span> Matrix -> 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>
|
||||
@ -671,8 +671,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6678563" class="outline-4">
|
||||
<h4 id="org6678563"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-orga90a0ad" class="outline-4">
|
||||
<h4 id="orga90a0ad"><span class="section-number-4">1.4.5</span> Tensor -> 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>
|
||||
@ -686,8 +686,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org97b83ce" class="outline-4">
|
||||
<h4 id="org97b83ce"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-orgec71852" class="outline-4">
|
||||
<h4 id="orgec71852"><span class="section-number-4">1.4.6</span> Tensor -> 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>
|
||||
@ -704,8 +704,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc3d4d86" class="outline-3">
|
||||
<h3 id="orgc3d4d86"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org4dac1c9" class="outline-3">
|
||||
<h3 id="org4dac1c9"><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
|
||||
@ -730,12 +730,12 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb38f5b0" class="outline-3">
|
||||
<h3 id="orgb38f5b0"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org57e415c" class="outline-3">
|
||||
<h3 id="org57e415c"><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-orgc005d2b" class="outline-4">
|
||||
<h4 id="orgc005d2b"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org19b5de8" class="outline-4">
|
||||
<h4 id="org19b5de8"><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>
|
||||
@ -745,8 +745,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org043c3b4" class="outline-4">
|
||||
<h4 id="org043c3b4"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org3c7cfc2" class="outline-4">
|
||||
<h4 id="org3c7cfc2"><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>
|
||||
@ -756,8 +756,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3fa5a9b" class="outline-4">
|
||||
<h4 id="org3fa5a9b"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org008272d" class="outline-4">
|
||||
<h4 id="org008272d"><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>
|
||||
@ -768,8 +768,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb88ed46" class="outline-3">
|
||||
<h3 id="orgb88ed46"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org02a6e6d" class="outline-3">
|
||||
<h3 id="org02a6e6d"><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>
|
||||
@ -851,8 +851,8 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf8c4d4c" class="outline-3">
|
||||
<h3 id="orgf8c4d4c"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div id="outline-container-org2570ed0" class="outline-3">
|
||||
<h3 id="org2570ed0"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div class="outline-text-3" id="text-1-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span>* <span style="color: #0000ff;">qmckl_alloc_double_of_vector</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -876,12 +876,12 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org37bd920" class="outline-2">
|
||||
<h2 id="org37bd920"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org0c63a89" class="outline-2">
|
||||
<h2 id="org0c63a89"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgfeae2e3" class="outline-3">
|
||||
<h3 id="orgfeae2e3"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org68529d2" class="outline-3">
|
||||
<h3 id="org68529d2"><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:
|
||||
@ -893,7 +893,7 @@ Matrix multiplication with a BLAS interface:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org644491f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb983403" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1052,8 +1052,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1930441" class="outline-3">
|
||||
<h3 id="org1930441"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-org3486418" class="outline-3">
|
||||
<h3 id="org3486418"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
"Size-safe" proxy function with the same functionality as <code>qmckl_dgemm</code>
|
||||
@ -1062,7 +1062,7 @@ are required primarily for the Python API, where compatibility with
|
||||
NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
<table id="org88c0ef6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8a1ad42" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1248,8 +1248,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6788be7" class="outline-3">
|
||||
<h3 id="org6788be7"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org8ff5267" class="outline-3">
|
||||
<h3 id="org8ff5267"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
@ -1261,7 +1261,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org69ded48" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org20ef6e2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1355,8 +1355,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc77d96c" class="outline-3">
|
||||
<h3 id="orgc77d96c"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org8bb00a3" class="outline-3">
|
||||
<h3 id="org8bb00a3"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
Given a matrix \(\mathbf{A}\), the adjugate matrix
|
||||
@ -1374,7 +1374,7 @@ 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="org762fd3c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org95f0d8b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1570,8 +1570,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1aba226" class="outline-3">
|
||||
<h3 id="org1aba226"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-org0f6eb5d" class="outline-3">
|
||||
<h3 id="org0f6eb5d"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
<p>
|
||||
"Size-safe" proxy function with the same functionality as <code>qmckl_adjugate</code>
|
||||
@ -1581,7 +1581,7 @@ NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||
</p>
|
||||
|
||||
|
||||
<table id="org771602d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org756afa3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,13 +1703,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc4b1f39" class="outline-4">
|
||||
<h4 id="orgc4b1f39"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-org61cb29b" class="outline-4">
|
||||
<h4 id="org61cb29b"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5a21f9c" class="outline-3">
|
||||
<h3 id="org5a21f9c"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org717b5be" class="outline-3">
|
||||
<h3 id="org717b5be"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -1770,8 +1770,8 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2aae6cb" class="outline-2">
|
||||
<h2 id="org2aae6cb"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div id="outline-container-orgcf8e40a" class="outline-2">
|
||||
<h2 id="orgcf8e40a"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Trick to make MKL efficient on AMD
|
||||
@ -1789,7 +1789,7 @@ Trick to make MKL efficient on AMD
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-15 Wed 12:21</p>
|
||||
<p class="date">Created: 2023-11-28 Tue 16:09</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-15 Wed 12:21 -->
|
||||
<!-- 2023-11-28 Tue 16:09 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Context</title>
|
||||
@ -324,21 +324,21 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org8bed264">1. Context handling</a>
|
||||
<li><a href="#org6c74b62">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org866d81d">1.1. Data structure</a></li>
|
||||
<li><a href="#org19ff525">1.2. Creation</a></li>
|
||||
<li><a href="#org4d76b3d">1.3. Locking</a></li>
|
||||
<li><a href="#org3145de0">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org83da0d0">1.5. Destroy</a></li>
|
||||
<li><a href="#org8568e05">1.1. Data structure</a></li>
|
||||
<li><a href="#org2bb40c7">1.2. Creation</a></li>
|
||||
<li><a href="#org8361ce5">1.3. Locking</a></li>
|
||||
<li><a href="#org5616e24">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgcbd8479">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8bed264" class="outline-2">
|
||||
<h2 id="org8bed264"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org6c74b62" class="outline-2">
|
||||
<h2 id="org6c74b62"><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,
|
||||
@ -351,7 +351,7 @@ 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="orgc2309aa"><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="org1ce0b77"><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>
|
||||
@ -369,8 +369,8 @@ and <code>ctx</code> is a <code>qmckl_context_struct*</code> pointer.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org866d81d" class="outline-3">
|
||||
<h3 id="org866d81d"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org8568e05" class="outline-3">
|
||||
<h3 id="org8568e05"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
The qmckl<sub>extra</sub> pointer lets the other implementation of the library
|
||||
@ -406,7 +406,7 @@ 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="#org19ff525"><code>qmckl_context_create</code></a> <a href="#org83da0d0"><code>qmckl_context_destroy</code></a> and <a href="#org3145de0"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org2bb40c7"><code>qmckl_context_create</code></a> <a href="#orgcbd8479"><code>qmckl_context_destroy</code></a> and <a href="#org5616e24"><code>qmckl_context_copy</code></a>
|
||||
should be updated in order to make deep copies.
|
||||
</p>
|
||||
|
||||
@ -427,8 +427,8 @@ This has the effect to increment the date of the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org19ff525" class="outline-3">
|
||||
<h3 id="org19ff525"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org2bb40c7" class="outline-3">
|
||||
<h3 id="org2bb40c7"><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.
|
||||
@ -445,8 +445,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org4d76b3d" class="outline-3">
|
||||
<h3 id="org4d76b3d"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org8361ce5" class="outline-3">
|
||||
<h3 id="org8361ce5"><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
|
||||
@ -462,8 +462,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org3145de0" class="outline-3">
|
||||
<h3 id="org3145de0"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org5616e24" class="outline-3">
|
||||
<h3 id="org5616e24"><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
|
||||
@ -471,8 +471,8 @@ number of times the thread has locked it is saved in the
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org83da0d0" class="outline-3">
|
||||
<h3 id="org83da0d0"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-orgcbd8479" class="outline-3">
|
||||
<h3 id="orgcbd8479"><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.
|
||||
@ -490,7 +490,7 @@ 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: 2023-11-15 Wed 12:21</p>
|
||||
<p class="date">Created: 2023-11-28 Tue 16:09</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-15 Wed 12:21 -->
|
||||
<!-- 2023-11-28 Tue 16:09 -->
|
||||
<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>
|
||||
@ -324,32 +324,32 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgf67a023">1. Context</a>
|
||||
<li><a href="#orgcc131c7">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org7168a21">1.1. Data structure</a></li>
|
||||
<li><a href="#org54c94c0">1.2. Access functions</a></li>
|
||||
<li><a href="#org47d9c55">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgf2fea55">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgc4182e6">1.5. Test</a></li>
|
||||
<li><a href="#org7988e64">1.1. Data structure</a></li>
|
||||
<li><a href="#orga408502">1.2. Access functions</a></li>
|
||||
<li><a href="#orgdd1ca21">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgb3c5a37">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgbed070a">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb7e9891">2. Computation</a>
|
||||
<li><a href="#orgb98952e">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org19d999c">2.1. Determinant matrix</a>
|
||||
<li><a href="#orgd5b1615">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgf8b9323">2.1.1. Get</a></li>
|
||||
<li><a href="#org8fcb93d">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgcebeeee">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgad8a78c">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org2474c65">2.1.5. Test</a></li>
|
||||
<li><a href="#org89ad0cc">2.1.1. Get</a></li>
|
||||
<li><a href="#org8639100">2.1.2. Provide</a></li>
|
||||
<li><a href="#org49f9393">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgaaf009b">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org1701ea7">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdcd8bf4">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org5242fd0">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org12ba6d8">2.2.1. Get</a></li>
|
||||
<li><a href="#org469c58e">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgea9a255">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org46fb4a6">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org39b6bc1">2.2.1. Get</a></li>
|
||||
<li><a href="#org18f20a8">2.2.2. Provide</a></li>
|
||||
<li><a href="#org6c0b687">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgdf9a36f">2.2.4. Compute beta</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -358,8 +358,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf67a023" class="outline-2">
|
||||
<h2 id="orgf67a023"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgcc131c7" class="outline-2">
|
||||
<h2 id="orgcc131c7"><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:
|
||||
@ -535,8 +535,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7168a21" class="outline-3">
|
||||
<h3 id="org7168a21"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org7988e64" class="outline-3">
|
||||
<h3 id="org7988e64"><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> {
|
||||
@ -604,8 +604,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org54c94c0" class="outline-3">
|
||||
<h3 id="org54c94c0"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orga408502" class="outline-3">
|
||||
<h3 id="orga408502"><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
|
||||
@ -619,8 +619,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org47d9c55" class="outline-3">
|
||||
<h3 id="org47d9c55"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgdd1ca21" class="outline-3">
|
||||
<h3 id="orgdd1ca21"><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
|
||||
@ -643,24 +643,24 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf2fea55" class="outline-3">
|
||||
<h3 id="orgf2fea55"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-orgb3c5a37" class="outline-3">
|
||||
<h3 id="orgb3c5a37"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-orgc4182e6" class="outline-3">
|
||||
<h3 id="orgc4182e6"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orgbed070a" class="outline-3">
|
||||
<h3 id="orgbed070a"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb7e9891" class="outline-2">
|
||||
<h2 id="orgb7e9891"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgb98952e" class="outline-2">
|
||||
<h2 id="orgb98952e"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org19d999c" class="outline-3">
|
||||
<h3 id="org19d999c"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-orgd5b1615" class="outline-3">
|
||||
<h3 id="orgd5b1615"><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-orgf8b9323" class="outline-4">
|
||||
<h4 id="orgf8b9323"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org89ad0cc" class="outline-4">
|
||||
<h4 id="org89ad0cc"><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>);
|
||||
@ -670,14 +670,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8fcb93d" class="outline-4">
|
||||
<h4 id="org8fcb93d"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org8639100" class="outline-4">
|
||||
<h4 id="org8639100"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcebeeee" class="outline-4">
|
||||
<h4 id="orgcebeeee"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org49f9393" class="outline-4">
|
||||
<h4 id="org49f9393"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org3d6f088" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcd88632" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -851,10 +851,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad8a78c" class="outline-4">
|
||||
<h4 id="orgad8a78c"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgaaf009b" class="outline-4">
|
||||
<h4 id="orgaaf009b"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org60cbde3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd4ce17c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1028,18 +1028,18 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2474c65" class="outline-4">
|
||||
<h4 id="org2474c65"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org1701ea7" class="outline-4">
|
||||
<h4 id="org1701ea7"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdcd8bf4" class="outline-3">
|
||||
<h3 id="orgdcd8bf4"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org5242fd0" class="outline-3">
|
||||
<h3 id="org5242fd0"><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-org12ba6d8" class="outline-4">
|
||||
<h4 id="org12ba6d8"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org39b6bc1" class="outline-4">
|
||||
<h4 id="org39b6bc1"><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>);
|
||||
@ -1053,14 +1053,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org469c58e" class="outline-4">
|
||||
<h4 id="org469c58e"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org18f20a8" class="outline-4">
|
||||
<h4 id="org18f20a8"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgea9a255" class="outline-4">
|
||||
<h4 id="orgea9a255"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org6c0b687" class="outline-4">
|
||||
<h4 id="org6c0b687"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org293e038" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbcc952d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1222,10 +1222,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org46fb4a6" class="outline-4">
|
||||
<h4 id="org46fb4a6"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgdf9a36f" class="outline-4">
|
||||
<h4 id="orgdf9a36f"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org531868b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1a606e7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1392,7 +1392,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-15 Wed 12:21</p>
|
||||
<p class="date">Created: 2023-11-28 Tue 16:09</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-15 Wed 12:21 -->
|
||||
<!-- 2023-11-28 Tue 16:09 -->
|
||||
<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>
|
||||
@ -346,54 +346,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org98147ea">1. Squared distance</a>
|
||||
<li><a href="#org773c9a6">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#orge1f947a">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org937e4ca">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org6e0606d">1.1.1. Performance</a></li>
|
||||
<li><a href="#org36713c6">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge86e01b">2. Distance</a>
|
||||
<li><a href="#org631b24a">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org022831a">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orgbd5d24f">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgba0f02d">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orge1bb88c">2.1.2. C header</a></li>
|
||||
<li><a href="#org7f64b2a">2.1.3. Source</a></li>
|
||||
<li><a href="#org8c485f0">2.1.4. Performance</a></li>
|
||||
<li><a href="#org9227126">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org2b7859f">2.1.2. C header</a></li>
|
||||
<li><a href="#orgd2c1614">2.1.3. Source</a></li>
|
||||
<li><a href="#orgb24a627">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org87bcc48">3. Rescaled Distance</a>
|
||||
<li><a href="#orgab8f153">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org0fdec38">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org0b57af7">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org9a20991">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org054804d">3.1.2. C header</a></li>
|
||||
<li><a href="#org6f1a23e">3.1.3. Source</a></li>
|
||||
<li><a href="#org39db0eb">3.1.4. Performance</a></li>
|
||||
<li><a href="#org94fe0f9">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org47bf41b">3.1.2. C header</a></li>
|
||||
<li><a href="#orge4eff5e">3.1.3. Source</a></li>
|
||||
<li><a href="#org6462aa9">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org40aba8c">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org365b108">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgbde57f5">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
<li><a href="#org24861ab">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org98147ea" class="outline-2">
|
||||
<h2 id="org98147ea"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org773c9a6" class="outline-2">
|
||||
<h2 id="org773c9a6"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orge1f947a" class="outline-3">
|
||||
<h3 id="orge1f947a"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org937e4ca" class="outline-3">
|
||||
<h3 id="org937e4ca"><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
|
||||
@ -406,7 +406,7 @@ between all pairs of points in two sets, one point within each set:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org2b74d77" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5d9ad7a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -679,8 +679,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6e0606d" class="outline-4">
|
||||
<h4 id="org6e0606d"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org36713c6" class="outline-4">
|
||||
<h4 id="org36713c6"><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
|
||||
@ -690,12 +690,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge86e01b" class="outline-2">
|
||||
<h2 id="orge86e01b"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org631b24a" class="outline-2">
|
||||
<h2 id="org631b24a"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org022831a" class="outline-3">
|
||||
<h3 id="org022831a"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-orgbd5d24f" class="outline-3">
|
||||
<h3 id="orgbd5d24f"><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
|
||||
@ -713,7 +713,7 @@ 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="org38340cb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org842a0e1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -814,8 +814,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgba0f02d" class="outline-4">
|
||||
<h4 id="orgba0f02d"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org9227126" class="outline-4">
|
||||
<h4 id="org9227126"><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>
|
||||
@ -833,8 +833,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge1bb88c" class="outline-4">
|
||||
<h4 id="orge1bb88c"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org2b7859f" class="outline-4">
|
||||
<h4 id="org2b7859f"><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> (
|
||||
@ -854,8 +854,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f64b2a" class="outline-4">
|
||||
<h4 id="org7f64b2a"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgd2c1614" class="outline-4">
|
||||
<h4 id="orgd2c1614"><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: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_distance</span>(context, transa, transb, m, n, <span style="color: #a020f0;">&</span>
|
||||
@ -1006,8 +1006,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c485f0" class="outline-4">
|
||||
<h4 id="org8c485f0"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgb24a627" class="outline-4">
|
||||
<h4 id="orgb24a627"><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.
|
||||
@ -1017,12 +1017,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org87bcc48" class="outline-2">
|
||||
<h2 id="org87bcc48"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-orgab8f153" class="outline-2">
|
||||
<h2 id="orgab8f153"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org0fdec38" class="outline-3">
|
||||
<h3 id="org0fdec38"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org0b57af7" class="outline-3">
|
||||
<h3 id="org0b57af7"><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
|
||||
@ -1040,7 +1040,7 @@ 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="org0f0ab10" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org08d12e2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1148,8 +1148,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9a20991" class="outline-4">
|
||||
<h4 id="org9a20991"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org94fe0f9" class="outline-4">
|
||||
<h4 id="org94fe0f9"><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>
|
||||
@ -1167,8 +1167,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org054804d" class="outline-4">
|
||||
<h4 id="org054804d"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org47bf41b" class="outline-4">
|
||||
<h4 id="org47bf41b"><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> (
|
||||
@ -1189,8 +1189,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6f1a23e" class="outline-4">
|
||||
<h4 id="org6f1a23e"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orge4eff5e" class="outline-4">
|
||||
<h4 id="orge4eff5e"><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: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span>(context, transa, transb, m, n, <span style="color: #a020f0;">&</span>
|
||||
@ -1344,8 +1344,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org39db0eb" class="outline-4">
|
||||
<h4 id="org39db0eb"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org6462aa9" class="outline-4">
|
||||
<h4 id="org6462aa9"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1354,12 +1354,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org40aba8c" class="outline-2">
|
||||
<h2 id="org40aba8c"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org365b108" class="outline-2">
|
||||
<h2 id="org365b108"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgbde57f5" class="outline-3">
|
||||
<h3 id="orgbde57f5"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div id="outline-container-org24861ab" class="outline-3">
|
||||
<h3 id="org24861ab"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled_gl</code> computes the matrix of the gradient and Laplacian of the
|
||||
@ -1414,7 +1414,7 @@ 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="org8c89c1f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org416ade0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1735,7 +1735,7 @@ 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: 2023-11-15 Wed 12:21</p>
|
||||
<p class="date">Created: 2023-11-28 Tue 16:09</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-15 Wed 12:21 -->
|
||||
<!-- 2023-11-28 Tue 16:09 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
@ -346,59 +346,59 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org55dbe0e">1. Context</a>
|
||||
<li><a href="#orge5e3aaa">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org93004c9">1.1. Data structure</a></li>
|
||||
<li><a href="#org244952a">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgecc4db2">1.3. Access functions</a>
|
||||
<li><a href="#org9a53b41">1.1. Data structure</a></li>
|
||||
<li><a href="#org8668641">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org3617ec1">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org4f64bd9">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org2b6a5f4">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orgaa80745">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#orge75a274">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org5478ecc">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org02b7e22">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0d9b3fc">1.4. Test</a></li>
|
||||
<li><a href="#org8e31a27">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org02a4029">2. Computation</a>
|
||||
<li><a href="#org4d1d147">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org6df9120">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org7c0e058">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org8a1ed51">2.1.1. Get</a></li>
|
||||
<li><a href="#orgb5d0841">2.1.2. Compute</a></li>
|
||||
<li><a href="#org2f0cbb2">2.1.3. Test</a></li>
|
||||
<li><a href="#orge1d4a95">2.1.1. Get</a></li>
|
||||
<li><a href="#org4162ed0">2.1.2. Compute</a></li>
|
||||
<li><a href="#org76f9a51">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org07bd4b3">2.2. Electron-electron potential</a>
|
||||
<li><a href="#org5b4d95a">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org41db4a7">2.2.1. Get</a></li>
|
||||
<li><a href="#orga6eff1d">2.2.2. Compute</a></li>
|
||||
<li><a href="#org70c42b0">2.2.3. Test</a></li>
|
||||
<li><a href="#org360a771">2.2.1. Get</a></li>
|
||||
<li><a href="#org0664d79">2.2.2. Compute</a></li>
|
||||
<li><a href="#org544543f">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd1fa201">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#orgedd8d12">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgcaedb6b">2.3.1. Get</a></li>
|
||||
<li><a href="#org8a0e650">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgfd39c93">2.3.3. Test</a></li>
|
||||
<li><a href="#org6aa88bb">2.3.1. Get</a></li>
|
||||
<li><a href="#orgae163b8">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgc243f55">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0280895">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#org0b41d6c">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org92c6e80">2.4.1. Get</a></li>
|
||||
<li><a href="#org40219e4">2.4.2. Compute</a></li>
|
||||
<li><a href="#org9e5a096">2.4.3. Test</a></li>
|
||||
<li><a href="#orgdadc3ca">2.4.1. Get</a></li>
|
||||
<li><a href="#org7e76571">2.4.2. Compute</a></li>
|
||||
<li><a href="#org836acf0">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc7d2641">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#orga70b7f7">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org55dbe0e" class="outline-2">
|
||||
<h2 id="org55dbe0e"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orge5e3aaa" class="outline-2">
|
||||
<h2 id="orge5e3aaa"><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:
|
||||
@ -539,8 +539,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org93004c9" class="outline-3">
|
||||
<h3 id="org93004c9"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org9a53b41" class="outline-3">
|
||||
<h3 id="org9a53b41"><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">
|
||||
@ -609,8 +609,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org244952a" class="outline-3">
|
||||
<h3 id="org244952a"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org8668641" class="outline-3">
|
||||
<h3 id="org8668641"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To set the data relative to the electrons in the context, the
|
||||
@ -683,8 +683,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgecc4db2" class="outline-3">
|
||||
<h3 id="orgecc4db2"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org3617ec1" class="outline-3">
|
||||
<h3 id="org3617ec1"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
||||
@ -696,12 +696,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4f64bd9" class="outline-4">
|
||||
<h4 id="org4f64bd9"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-orge75a274" class="outline-4">
|
||||
<h4 id="orge75a274"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2b6a5f4" class="outline-4">
|
||||
<h4 id="org2b6a5f4"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org5478ecc" class="outline-4">
|
||||
<h4 id="org5478ecc"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div class="outline-text-4" id="text-1-3-2">
|
||||
<p>
|
||||
A walker is a set of electron coordinates that are arguments of
|
||||
@ -710,8 +710,8 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaa80745" class="outline-4">
|
||||
<h4 id="orgaa80745"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org02b7e22" class="outline-4">
|
||||
<h4 id="org02b7e22"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-3-3">
|
||||
<p>
|
||||
Returns the current electron coordinates. The pointer is assumed
|
||||
@ -776,8 +776,8 @@ current points.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0d9b3fc" class="outline-3">
|
||||
<h3 id="org0d9b3fc"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org8e31a27" class="outline-3">
|
||||
<h3 id="org8e31a27"><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> */
|
||||
@ -856,8 +856,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org02a4029" class="outline-2">
|
||||
<h2 id="org02a4029"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org4d1d147" class="outline-2">
|
||||
<h2 id="org4d1d147"><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
|
||||
@ -870,12 +870,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6df9120" class="outline-3">
|
||||
<h3 id="org6df9120"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org7c0e058" class="outline-3">
|
||||
<h3 id="org7c0e058"><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-org8a1ed51" class="outline-4">
|
||||
<h4 id="org8a1ed51"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orge1d4a95" class="outline-4">
|
||||
<h4 id="orge1d4a95"><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>);
|
||||
@ -884,10 +884,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb5d0841" class="outline-4">
|
||||
<h4 id="orgb5d0841"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org4162ed0" class="outline-4">
|
||||
<h4 id="org4162ed0"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgcfc094a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd6214f9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -992,8 +992,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f0cbb2" class="outline-4">
|
||||
<h4 id="org2f0cbb2"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org76f9a51" class="outline-4">
|
||||
<h4 id="org76f9a51"><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>));
|
||||
@ -1027,8 +1027,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org07bd4b3" class="outline-3">
|
||||
<h3 id="org07bd4b3"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org5b4d95a" class="outline-3">
|
||||
<h3 id="org5b4d95a"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
<code>ee_potential</code> is given by
|
||||
@ -1046,8 +1046,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org41db4a7" class="outline-4">
|
||||
<h4 id="org41db4a7"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org360a771" class="outline-4">
|
||||
<h4 id="org360a771"><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_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_potential</span>);
|
||||
@ -1056,10 +1056,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga6eff1d" class="outline-4">
|
||||
<h4 id="orga6eff1d"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org0664d79" class="outline-4">
|
||||
<h4 id="org0664d79"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org506b762" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org00c6911" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1175,8 +1175,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org70c42b0" class="outline-4">
|
||||
<h4 id="org70c42b0"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org544543f" class="outline-4">
|
||||
<h4 id="org544543f"><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: #228b22;">double</span> <span style="color: #a0522d;">ee_potential</span>[walk_num];
|
||||
@ -1188,12 +1188,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgd1fa201" class="outline-3">
|
||||
<h3 id="orgd1fa201"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-orgedd8d12" class="outline-3">
|
||||
<h3 id="orgedd8d12"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
</div>
|
||||
<div id="outline-container-orgcaedb6b" class="outline-4">
|
||||
<h4 id="orgcaedb6b"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org6aa88bb" class="outline-4">
|
||||
<h4 id="org6aa88bb"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>);
|
||||
@ -1202,10 +1202,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8a0e650" class="outline-4">
|
||||
<h4 id="org8a0e650"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgae163b8" class="outline-4">
|
||||
<h4 id="orgae163b8"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org55f87eb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org40abe2a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1312,8 +1312,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfd39c93" class="outline-4">
|
||||
<h4 id="orgfd39c93"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgc243f55" class="outline-4">
|
||||
<h4 id="orgc243f55"><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">
|
||||
@ -1361,8 +1361,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0280895" class="outline-3">
|
||||
<h3 id="org0280895"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org0b41d6c" class="outline-3">
|
||||
<h3 id="org0b41d6c"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
<code>en_potential</code> stores the <code>en</code> potential energy
|
||||
@ -1380,8 +1380,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org92c6e80" class="outline-4">
|
||||
<h4 id="org92c6e80"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgdadc3ca" class="outline-4">
|
||||
<h4 id="orgdadc3ca"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_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_potential</span>);
|
||||
@ -1390,10 +1390,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org40219e4" class="outline-4">
|
||||
<h4 id="org40219e4"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org7e76571" class="outline-4">
|
||||
<h4 id="org7e76571"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="orgf13564e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org86d6c67" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1527,8 +1527,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9e5a096" class="outline-4">
|
||||
<h4 id="org9e5a096"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org836acf0" class="outline-4">
|
||||
<h4 id="org836acf0"><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;">en_potential</span>[walk_num];
|
||||
@ -1541,14 +1541,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc7d2641" class="outline-3">
|
||||
<h3 id="orgc7d2641"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-orga70b7f7" class="outline-3">
|
||||
<h3 id="orga70b7f7"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-15 Wed 12:21</p>
|
||||
<p class="date">Created: 2023-11-28 Tue 16:09</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-15 Wed 12:21 -->
|
||||
<!-- 2023-11-28 Tue 16:09 -->
|
||||
<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>
|
||||
@ -324,29 +324,29 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org8aa3133">-</a></li>
|
||||
<li><a href="#org2ee01fb">1. Decoding errors</a></li>
|
||||
<li><a href="#org7bcad7d">2. Data structure in context</a></li>
|
||||
<li><a href="#org51a38a7">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org46506c0">4. Get the error</a></li>
|
||||
<li><a href="#org18ad5af">5. Failing</a></li>
|
||||
<li><a href="#org7628b6e">6. Last error</a>
|
||||
<li><a href="#org7cd18a9">-</a></li>
|
||||
<li><a href="#org2cdc85d">1. Decoding errors</a></li>
|
||||
<li><a href="#orgb6079ad">2. Data structure in context</a></li>
|
||||
<li><a href="#org2d5f5de">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgfb809f3">4. Get the error</a></li>
|
||||
<li><a href="#org7f45995">5. Failing</a></li>
|
||||
<li><a href="#org48547dd">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#orge4ed973">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org9c5de3e">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org60c6ae5">7. Helper functions for debugging</a>
|
||||
<li><a href="#org213effa">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#org09ec5a2">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#org034e558">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8aa3133" class="outline-2">
|
||||
<h2 id="org8aa3133">-</h2>
|
||||
<div class="outline-text-2" id="text-org8aa3133">
|
||||
<div id="outline-container-org7cd18a9" class="outline-2">
|
||||
<h2 id="org7cd18a9">-</h2>
|
||||
<div class="outline-text-2" id="text-org7cd18a9">
|
||||
<p>
|
||||
The library should never make the calling programs abort, nor
|
||||
perform any input/output operations. This decision has to be taken
|
||||
@ -357,7 +357,7 @@ 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="orge15101e"><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="orge88f005"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -374,7 +374,7 @@ error code is returned to the program.
|
||||
Here is the complete list of exit codes.
|
||||
</p>
|
||||
|
||||
<table id="org97b874a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd6d6190" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -582,8 +582,8 @@ string is assumed to be large enough to contain the error message
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2ee01fb" class="outline-2">
|
||||
<h2 id="org2ee01fb"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org2cdc85d" class="outline-2">
|
||||
<h2 id="org2cdc85d"><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
|
||||
@ -601,8 +601,8 @@ The text strings are extracted from the previous table.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org7bcad7d" class="outline-2">
|
||||
<h2 id="org7bcad7d"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orgb6079ad" class="outline-2">
|
||||
<h2 id="orgb6079ad"><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
|
||||
@ -625,8 +625,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org51a38a7" class="outline-2">
|
||||
<h2 id="org51a38a7"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org2d5f5de" class="outline-2">
|
||||
<h2 id="org2d5f5de"><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>.
|
||||
@ -645,8 +645,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org46506c0" class="outline-2">
|
||||
<h2 id="org46506c0"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-orgfb809f3" class="outline-2">
|
||||
<h2 id="orgfb809f3"><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
|
||||
@ -665,8 +665,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org18ad5af" class="outline-2">
|
||||
<h2 id="org18ad5af"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org7f45995" class="outline-2">
|
||||
<h2 id="org7f45995"><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
|
||||
@ -703,8 +703,8 @@ For example, this function can be used as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7628b6e" class="outline-2">
|
||||
<h2 id="org7628b6e"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-org48547dd" class="outline-2">
|
||||
<h2 id="org48547dd"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
<p>
|
||||
Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
||||
@ -716,13 +716,13 @@ Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge4ed973" class="outline-3">
|
||||
<h3 id="orge4ed973"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org9c5de3e" class="outline-3">
|
||||
<h3 id="org9c5de3e"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org60c6ae5" class="outline-2">
|
||||
<h2 id="org60c6ae5"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-org213effa" class="outline-2">
|
||||
<h2 id="org213effa"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<p>
|
||||
The following function prints to <code>stderr</code> an error message is the return code is
|
||||
@ -748,14 +748,14 @@ It should be used as:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org09ec5a2" class="outline-3">
|
||||
<h3 id="org09ec5a2"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org034e558" class="outline-3">
|
||||
<h3 id="org034e558"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-15 Wed 12:21</p>
|
||||
<p class="date">Created: 2023-11-28 Tue 16:09</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-15 Wed 12:21 -->
|
||||
<!-- 2023-11-28 Tue 16:09 -->
|
||||
<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>
|
||||
@ -346,25 +346,25 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org9c44283">1. Overlap matrix in the MO basis</a>
|
||||
<li><a href="#org6d64e8a">1. Overlap matrix in the MO basis</a>
|
||||
<ul>
|
||||
<li><a href="#org86ffc91">1.1. Python</a></li>
|
||||
<li><a href="#org6f333a4">1.2. C</a></li>
|
||||
<li><a href="#org17a5446">1.3. Fortran</a></li>
|
||||
<li><a href="#orga73ddd8">1.1. Python</a></li>
|
||||
<li><a href="#org9e87a19">1.2. C</a></li>
|
||||
<li><a href="#org5bc3249">1.3. Fortran</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org34c7278">2. Fortran</a>
|
||||
<li><a href="#org51172c8">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org7e1d4d7">2.1. Checking errors</a></li>
|
||||
<li><a href="#org02db24a">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org1bbceea">2.1. Checking errors</a></li>
|
||||
<li><a href="#org041e703">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c44283" class="outline-2">
|
||||
<h2 id="org9c44283"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||
<div id="outline-container-org6d64e8a" class="outline-2">
|
||||
<h2 id="org6d64e8a"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The focal point of this example is the numerical evaluation of the overlap
|
||||
@ -417,8 +417,8 @@ code.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org86ffc91" class="outline-3">
|
||||
<h3 id="org86ffc91"><span class="section-number-3">1.1</span> Python</h3>
|
||||
<div id="outline-container-orga73ddd8" class="outline-3">
|
||||
<h3 id="orga73ddd8"><span class="section-number-3">1.1</span> Python</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
In this example, we will compute numerically the overlap
|
||||
@ -593,8 +593,8 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6f333a4" class="outline-3">
|
||||
<h3 id="org6f333a4"><span class="section-number-3">1.2</span> C</h3>
|
||||
<div id="outline-container-org9e87a19" class="outline-3">
|
||||
<h3 id="org9e87a19"><span class="section-number-3">1.2</span> C</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
In this example, electron-nucleus cusp fitting is added.
|
||||
@ -922,8 +922,8 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org17a5446" class="outline-3">
|
||||
<h3 id="org17a5446"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||
<div id="outline-container-org5bc3249" class="outline-3">
|
||||
<h3 id="org5bc3249"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
Here is the same piece of code translated in Fortran
|
||||
@ -1099,12 +1099,12 @@ Here is the same piece of code translated in Fortran
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org34c7278" class="outline-2">
|
||||
<h2 id="org34c7278"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org51172c8" class="outline-2">
|
||||
<h2 id="org51172c8"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org7e1d4d7" class="outline-3">
|
||||
<h3 id="org7e1d4d7"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org1bbceea" class="outline-3">
|
||||
<h3 id="org1bbceea"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
All QMCkl functions return an error code. A convenient way to handle
|
||||
@ -1113,7 +1113,7 @@ error in text format and exits the program.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90" id="org714a2bc"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="org6883ad0"><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>
|
||||
@ -1131,8 +1131,8 @@ error in text format and exits the program.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org02db24a" class="outline-3">
|
||||
<h3 id="org02db24a"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org041e703" class="outline-3">
|
||||
<h3 id="org041e703"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following program, in Fortran, computes the values of an atomic
|
||||
@ -1351,7 +1351,7 @@ We finally print the value and Laplacian of the AO:
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-15 Wed 12:21</p>
|
||||
<p class="date">Created: 2023-11-28 Tue 16:09</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -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>
|
||||
<!-- 2023-11-15 Wed 12:21 -->
|
||||
<!-- 2023-11-28 Tue 16:09 -->
|
||||
<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>
|
||||
@ -346,44 +346,44 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org1fc1f11">1. Context</a>
|
||||
<li><a href="#org6196e27">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org21b895d">1.1. Data structure</a></li>
|
||||
<li><a href="#org580b7c8">1.2. Access functions</a></li>
|
||||
<li><a href="#orgb264acb">1.1. Data structure</a></li>
|
||||
<li><a href="#org4e2ea70">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org44fcd99">2. Computation</a>
|
||||
<li><a href="#org85aae23">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgdc58c7c">2.1. Kinetic energy</a>
|
||||
<li><a href="#org983144d">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org1c88427">2.1.1. Get</a></li>
|
||||
<li><a href="#orgbba53a2">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgc28e840">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org0e2fad1">2.1.4. Test</a></li>
|
||||
<li><a href="#orga3293c2">2.1.1. Get</a></li>
|
||||
<li><a href="#orgc93ae30">2.1.2. Provide</a></li>
|
||||
<li><a href="#org9bd9146">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org350de73">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga8581be">2.2. Potential energy</a>
|
||||
<li><a href="#org5ff2869">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org6d927aa">2.2.1. Get</a></li>
|
||||
<li><a href="#org269a946">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgbb14d28">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org1e154ed">2.2.4. Test</a></li>
|
||||
<li><a href="#orgbd92645">2.2.1. Get</a></li>
|
||||
<li><a href="#orgc98fbd3">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgc4b95c6">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org7ab9564">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org02b5472">2.3. Local energy</a>
|
||||
<li><a href="#org2620104">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgb5a19c2">2.3.1. Get</a></li>
|
||||
<li><a href="#org155dce3">2.3.2. Provide</a></li>
|
||||
<li><a href="#org6f40f56">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org696c7cf">2.3.4. Test</a></li>
|
||||
<li><a href="#org0f4893b">2.3.1. Get</a></li>
|
||||
<li><a href="#org1ceaafe">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgbed06e8">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orga22d654">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org31b77dd">2.4. Drift vector</a>
|
||||
<li><a href="#orgaaff8ff">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org39e346e">2.4.1. Get</a></li>
|
||||
<li><a href="#orgb62ecc0">2.4.2. Provide</a></li>
|
||||
<li><a href="#orge94cce2">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgce8ba40">2.4.4. Test</a></li>
|
||||
<li><a href="#org2acc4c3">2.4.1. Get</a></li>
|
||||
<li><a href="#org707e039">2.4.2. Provide</a></li>
|
||||
<li><a href="#org51bfdb7">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org69efc4b">2.4.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -392,8 +392,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1fc1f11" class="outline-2">
|
||||
<h2 id="org1fc1f11"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org6196e27" class="outline-2">
|
||||
<h2 id="org6196e27"><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:
|
||||
@ -466,8 +466,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org21b895d" class="outline-3">
|
||||
<h3 id="org21b895d"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgb264acb" class="outline-3">
|
||||
<h3 id="orgb264acb"><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> {
|
||||
@ -501,8 +501,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org580b7c8" class="outline-3">
|
||||
<h3 id="org580b7c8"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org4e2ea70" class="outline-3">
|
||||
<h3 id="org4e2ea70"><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 local energy have been provided, the following
|
||||
@ -517,12 +517,12 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org44fcd99" class="outline-2">
|
||||
<h2 id="org44fcd99"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org85aae23" class="outline-2">
|
||||
<h2 id="org85aae23"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgdc58c7c" class="outline-3">
|
||||
<h3 id="orgdc58c7c"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org983144d" class="outline-3">
|
||||
<h3 id="org983144d"><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:
|
||||
@ -546,8 +546,8 @@ case is given as follows:
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1c88427" class="outline-4">
|
||||
<h4 id="org1c88427"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orga3293c2" class="outline-4">
|
||||
<h4 id="orga3293c2"><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>);
|
||||
@ -556,14 +556,14 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbba53a2" class="outline-4">
|
||||
<h4 id="orgbba53a2"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgc93ae30" class="outline-4">
|
||||
<h4 id="orgc93ae30"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc28e840" class="outline-4">
|
||||
<h4 id="orgc28e840"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org9bd9146" class="outline-4">
|
||||
<h4 id="org9bd9146"><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="orgbaee771" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org79fdba0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -792,12 +792,12 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e2fad1" class="outline-4">
|
||||
<h4 id="org0e2fad1"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org350de73" class="outline-4">
|
||||
<h4 id="org350de73"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orga8581be" class="outline-3">
|
||||
<h3 id="orga8581be"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org5ff2869" class="outline-3">
|
||||
<h3 id="org5ff2869"><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
|
||||
@ -833,8 +833,8 @@ contributions.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6d927aa" class="outline-4">
|
||||
<h4 id="org6d927aa"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgbd92645" class="outline-4">
|
||||
<h4 id="orgbd92645"><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>);
|
||||
@ -843,14 +843,14 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org269a946" class="outline-4">
|
||||
<h4 id="org269a946"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgc98fbd3" class="outline-4">
|
||||
<h4 id="orgc98fbd3"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbb14d28" class="outline-4">
|
||||
<h4 id="orgbb14d28"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-orgc4b95c6" class="outline-4">
|
||||
<h4 id="orgc4b95c6"><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="org7aedef8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2515215" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e154ed" class="outline-4">
|
||||
<h4 id="org1e154ed"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org7ab9564" class="outline-4">
|
||||
<h4 id="org7ab9564"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org02b5472" class="outline-3">
|
||||
<h3 id="org02b5472"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org2620104" class="outline-3">
|
||||
<h3 id="org2620104"><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.
|
||||
@ -996,8 +996,8 @@ E_L = KE + PE
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgb5a19c2" class="outline-4">
|
||||
<h4 id="orgb5a19c2"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org0f4893b" class="outline-4">
|
||||
<h4 id="org0f4893b"><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>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
@ -1006,14 +1006,14 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org155dce3" class="outline-4">
|
||||
<h4 id="org155dce3"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org1ceaafe" class="outline-4">
|
||||
<h4 id="org1ceaafe"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6f40f56" class="outline-4">
|
||||
<h4 id="org6f40f56"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-orgbed06e8" class="outline-4">
|
||||
<h4 id="orgbed06e8"><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="org4e4a635" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0d11507" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1109,12 +1109,12 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org696c7cf" class="outline-4">
|
||||
<h4 id="org696c7cf"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-orga22d654" class="outline-4">
|
||||
<h4 id="orga22d654"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org31b77dd" class="outline-3">
|
||||
<h3 id="org31b77dd"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-orgaaff8ff" class="outline-3">
|
||||
<h3 id="orgaaff8ff"><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
|
||||
@ -1128,8 +1128,8 @@ with the determinant of the wavefunction.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org39e346e" class="outline-4">
|
||||
<h4 id="org39e346e"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org2acc4c3" class="outline-4">
|
||||
<h4 id="org2acc4c3"><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>);
|
||||
@ -1138,14 +1138,14 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb62ecc0" class="outline-4">
|
||||
<h4 id="orgb62ecc0"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org707e039" class="outline-4">
|
||||
<h4 id="org707e039"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge94cce2" class="outline-4">
|
||||
<h4 id="orge94cce2"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org51bfdb7" class="outline-4">
|
||||
<h4 id="org51bfdb7"><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="org31ca5cc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org337e127" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1366,15 +1366,15 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgce8ba40" class="outline-4">
|
||||
<h4 id="orgce8ba40"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org69efc4b" class="outline-4">
|
||||
<h4 id="org69efc4b"><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: 2023-11-15 Wed 12:21</p>
|
||||
<p class="date">Created: 2023-11-28 Tue 16:09</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-15 Wed 12:21 -->
|
||||
<!-- 2023-11-28 Tue 16:09 -->
|
||||
<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>
|
||||
@ -324,16 +324,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgf343421">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orge2d2ad2">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org7769472">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org39570cb">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#orga5d2e16">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org8f64a0a">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org3d18bb5">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org2c0ce9c">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf343421" class="outline-2">
|
||||
<h2 id="orgf343421"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-orga5d2e16" class="outline-2">
|
||||
<h2 id="orga5d2e16"><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
|
||||
@ -375,8 +375,8 @@ array, and the number of allocated blocks.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge2d2ad2" class="outline-2">
|
||||
<h2 id="orge2d2ad2"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org8f64a0a" class="outline-2">
|
||||
<h2 id="org8f64a0a"><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
|
||||
@ -385,8 +385,8 @@ passing an instance of a <code>qmckl_memory_info_struct</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7769472" class="outline-2">
|
||||
<h2 id="org7769472"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org3d18bb5" class="outline-2">
|
||||
<h2 id="org3d18bb5"><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
|
||||
@ -645,8 +645,8 @@ successful deallocation of the memory block.</li>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org39570cb" class="outline-2">
|
||||
<h2 id="org39570cb"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-org2c0ce9c" class="outline-2">
|
||||
<h2 id="org2c0ce9c"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
All the blocks allocated with <code>qmckl_malloc</code> keep track of how many
|
||||
@ -741,7 +741,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-15 Wed 12:21</p>
|
||||
<p class="date">Created: 2023-11-28 Tue 16:09</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
211
qmckl_mo.html
211
qmckl_mo.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-15 Wed 12:21 -->
|
||||
<!-- 2023-11-28 Tue 16:09 -->
|
||||
<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>
|
||||
@ -346,68 +346,68 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org87b4a74">1. Context</a>
|
||||
<li><a href="#org252dc03">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org631c0cd">1.1. Data structure</a></li>
|
||||
<li><a href="#org23577dd">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgf8796f4">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#orgb6e3084">1.4. Access functions</a>
|
||||
<li><a href="#org73197fd">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd71e8a4">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org9329731">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org2bdd3d9">1.4. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org257f42b">1.4.1. Fortran interfaces</a></li>
|
||||
<li><a href="#orgebff7b6">1.4.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6ac4d52">1.5. Update</a>
|
||||
<li><a href="#org30b945c">1.5. Update</a>
|
||||
<ul>
|
||||
<li><a href="#orgfbfe21d">1.5.1. Fortran interface</a></li>
|
||||
<li><a href="#orgefb7af7">1.5.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd9fd5e7">2. Computation</a>
|
||||
<li><a href="#org6b93fca">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org3894b67">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#orgc8f9605">2.2. Computation of MOs: values only</a>
|
||||
<li><a href="#orgef8e03d">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#orge158ca0">2.2. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org6bc636b">2.2.1. Get</a></li>
|
||||
<li><a href="#org9e46583">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgba6ea4f">2.2.3. Compute</a></li>
|
||||
<li><a href="#org790dcfc">2.2.4. HPC version</a></li>
|
||||
<li><a href="#org9e1e7c4">2.2.1. Get</a></li>
|
||||
<li><a href="#org0dd33bb">2.2.2. Provide</a></li>
|
||||
<li><a href="#org87b97f5">2.2.3. Compute</a></li>
|
||||
<li><a href="#org2aff831">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org049b61e">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org668b025">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org2243f57">2.3.1. Get</a></li>
|
||||
<li><a href="#org796b768">2.3.2. Provide</a></li>
|
||||
<li><a href="#org9abfeea">2.3.3. Compute</a></li>
|
||||
<li><a href="#orgbe02b84">2.3.4. HPC version</a></li>
|
||||
<li><a href="#org0c28bfa">2.3.1. Get</a></li>
|
||||
<li><a href="#org2554555">2.3.2. Provide</a></li>
|
||||
<li><a href="#org09d19c2">2.3.3. Compute</a></li>
|
||||
<li><a href="#org656c0c3">2.3.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgeb7d4c2">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<li><a href="#org44e3226">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgaa99859">2.4.1. Compute</a></li>
|
||||
<li><a href="#org053fa30">2.4.2. HPC version</a></li>
|
||||
<li><a href="#org15cc452">2.4.1. Compute</a></li>
|
||||
<li><a href="#orgdc05dc8">2.4.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2e356eb">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org8d650e0">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgfed6d12">2.5.1. Compute</a></li>
|
||||
<li><a href="#orgec2b83a">2.5.2. HPC version</a></li>
|
||||
<li><a href="#orgb9463ac">2.5.1. Compute</a></li>
|
||||
<li><a href="#org6252cbf">2.5.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7ec6c02">2.6. Rescaling of MO coefficients</a>
|
||||
<li><a href="#orgb279365">2.6. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#orgee78cc6">2.6.1. Fortran interface</a></li>
|
||||
<li><a href="#orgdcebe3a">2.6.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org57fb62f">2.7. Test</a></li>
|
||||
<li><a href="#org0b9645b">2.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org87b4a74" class="outline-2">
|
||||
<h2 id="org87b4a74"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org252dc03" class="outline-2">
|
||||
<h2 id="org252dc03"><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:
|
||||
@ -486,8 +486,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org631c0cd" class="outline-3">
|
||||
<h3 id="org631c0cd"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org73197fd" class="outline-3">
|
||||
<h3 id="org73197fd"><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> {
|
||||
@ -544,8 +544,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org23577dd" class="outline-3">
|
||||
<h3 id="org23577dd"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgd71e8a4" class="outline-3">
|
||||
<h3 id="orgd71e8a4"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -566,8 +566,8 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf8796f4" class="outline-3">
|
||||
<h3 id="orgf8796f4"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div id="outline-container-org9329731" class="outline-3">
|
||||
<h3 id="org9329731"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To activate the cusp adjustment, the user must enter the radius of
|
||||
@ -582,8 +582,8 @@ of the non-\(s\) AOs at the center.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb6e3084" class="outline-3">
|
||||
<h3 id="orgb6e3084"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div id="outline-container-org2bdd3d9" class="outline-3">
|
||||
<h3 id="org2bdd3d9"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
When all the data for the AOs have been provided, the following
|
||||
@ -596,13 +596,13 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org257f42b" class="outline-4">
|
||||
<h4 id="org257f42b"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-orgebff7b6" class="outline-4">
|
||||
<h4 id="orgebff7b6"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6ac4d52" class="outline-3">
|
||||
<h3 id="org6ac4d52"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div id="outline-container-org30b945c" class="outline-3">
|
||||
<h3 id="org30b945c"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
It may be desirable to remove certain molecular orbitals (MOs) that
|
||||
@ -629,25 +629,25 @@ calculation. If the integer is non-zero, the MO will be kept.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfbfe21d" class="outline-4">
|
||||
<h4 id="orgfbfe21d"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgefb7af7" class="outline-4">
|
||||
<h4 id="orgefb7af7"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd9fd5e7" class="outline-2">
|
||||
<h2 id="orgd9fd5e7"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org6b93fca" class="outline-2">
|
||||
<h2 id="org6b93fca"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org3894b67" class="outline-3">
|
||||
<h3 id="org3894b67"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
<div id="outline-container-orgef8e03d" class="outline-3">
|
||||
<h3 id="orgef8e03d"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-orgc8f9605" class="outline-3">
|
||||
<h3 id="orgc8f9605"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-orge158ca0" class="outline-3">
|
||||
<h3 id="orge158ca0"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-org6bc636b" class="outline-4">
|
||||
<h4 id="org6bc636b"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org9e1e7c4" class="outline-4">
|
||||
<h4 id="org9e1e7c4"><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>
|
||||
@ -671,8 +671,8 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9e46583" class="outline-4">
|
||||
<h4 id="org9e46583"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org0dd33bb" class="outline-4">
|
||||
<h4 id="org0dd33bb"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_value</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -757,10 +757,10 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgba6ea4f" class="outline-4">
|
||||
<h4 id="orgba6ea4f"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org87b97f5" class="outline-4">
|
||||
<h4 id="org87b97f5"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org578dd72" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcfcd9c4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -915,8 +915,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org790dcfc" class="outline-4">
|
||||
<h4 id="org790dcfc"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org2aff831" class="outline-4">
|
||||
<h4 id="org2aff831"><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
|
||||
@ -1009,12 +1009,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org049b61e" class="outline-3">
|
||||
<h3 id="org049b61e"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org668b025" class="outline-3">
|
||||
<h3 id="org668b025"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
</div>
|
||||
<div id="outline-container-org2243f57" class="outline-4">
|
||||
<h4 id="org2243f57"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org0c28bfa" class="outline-4">
|
||||
<h4 id="org0c28bfa"><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>
|
||||
@ -1038,8 +1038,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org796b768" class="outline-4">
|
||||
<h4 id="org796b768"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org2554555" class="outline-4">
|
||||
<h4 id="org2554555"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -1123,10 +1123,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9abfeea" class="outline-4">
|
||||
<h4 id="org9abfeea"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div id="outline-container-org09d19c2" class="outline-4">
|
||||
<h4 id="org09d19c2"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="orgbfdcddc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9bf45ab" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1299,8 +1299,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbe02b84" class="outline-4">
|
||||
<h4 id="orgbe02b84"><span class="section-number-4">2.3.4</span> HPC version</h4>
|
||||
<div id="outline-container-org656c0c3" class="outline-4">
|
||||
<h4 id="org656c0c3"><span class="section-number-4">2.3.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-3-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1345,6 +1345,7 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">avgl4</span> = avgl1 + (ao_num << 1) + ao_num;
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">avgl5</span> = avgl1 + (ao_num << 2);
|
||||
|
||||
IVDEP
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
||||
vgl1[i] = 0.;
|
||||
vgl2[i] = 0.;
|
||||
@ -1405,15 +1406,16 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a35</span> = av5[n+2];
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a45</span> = av5[n+3];
|
||||
|
||||
IVDEP
|
||||
<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<mo_num ; ++i) {
|
||||
vgl1[i] = vgl1[i] + ck1[i] * a11 + ck2[i] * a21 + ck3[i] * a31 + ck4[i] * a41;
|
||||
vgl2[i] = vgl2[i] + ck1[i] * a12 + ck2[i] * a22 + ck3[i] * a32 + ck4[i] * a42;
|
||||
vgl3[i] = vgl3[i] + ck1[i] * a13 + ck2[i] * a23 + ck3[i] * a33 + ck4[i] * a43;
|
||||
vgl4[i] = vgl4[i] + ck1[i] * a14 + ck2[i] * a24 + ck3[i] * a34 + ck4[i] * a44;
|
||||
vgl5[i] = vgl5[i] + ck1[i] * a15 + ck2[i] * a25 + ck3[i] * a35 + ck4[i] * a45;
|
||||
vgl1[i] += ck1[i] * a11 + ck2[i] * a21 + ck3[i] * a31 + ck4[i] * a41;
|
||||
vgl2[i] += ck1[i] * a12 + ck2[i] * a22 + ck3[i] * a32 + ck4[i] * a42;
|
||||
vgl3[i] += ck1[i] * a13 + ck2[i] * a23 + ck3[i] * a33 + ck4[i] * a43;
|
||||
vgl4[i] += ck1[i] * a14 + ck2[i] * a24 + ck3[i] * a34 + ck4[i] * a44;
|
||||
vgl5[i] += ck1[i] * a15 + ck2[i] * a25 + ck3[i] * a35 + ck4[i] * a45;
|
||||
}
|
||||
}
|
||||
|
||||
@ -1425,6 +1427,7 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a4</span> = av4[m];
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a5</span> = av5[m];
|
||||
|
||||
IVDEP
|
||||
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
||||
<span style="color: #483d8b;"> #pragma</span> omp simd
|
||||
<span style="color: #483d8b;">#endif</span>
|
||||
@ -1446,14 +1449,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeb7d4c2" class="outline-3">
|
||||
<h3 id="orgeb7d4c2"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div id="outline-container-org44e3226" class="outline-3">
|
||||
<h3 id="org44e3226"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
</div>
|
||||
<div id="outline-container-orgaa99859" class="outline-4">
|
||||
<h4 id="orgaa99859"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div id="outline-container-org15cc452" class="outline-4">
|
||||
<h4 id="org15cc452"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<table id="org578e610" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3384af8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1692,8 +1695,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org053fa30" class="outline-4">
|
||||
<h4 id="org053fa30"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgdc05dc8" class="outline-4">
|
||||
<h4 id="orgdc05dc8"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1773,6 +1776,7 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
<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];
|
||||
|
||||
IVDEP
|
||||
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
||||
<span style="color: #483d8b;">#pragma</span> omp simd
|
||||
<span style="color: #483d8b;">#endif</span>
|
||||
@ -1785,6 +1789,7 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck</span> = coefficient_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];
|
||||
|
||||
IVDEP
|
||||
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
||||
<span style="color: #483d8b;">#pragma</span> omp simd
|
||||
<span style="color: #483d8b;">#endif</span>
|
||||
@ -1796,9 +1801,7 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">inucl</span>=0 ; inucl<nucl_num ; ++inucl) {
|
||||
<span style="color: #a020f0;">if</span> (ria[inucl] < r_cusp[inucl]) {
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">r</span> = ria[inucl];
|
||||
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
||||
<span style="color: #483d8b;">#pragma</span> omp simd
|
||||
<span style="color: #483d8b;">#endif</span>
|
||||
IVDEP
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
||||
vgl1[i] += qmckl_ten3(cusp_param,i,0,inucl) + r*(
|
||||
qmckl_ten3(cusp_param,i,1,inucl) + r*(
|
||||
@ -1818,14 +1821,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2e356eb" class="outline-3">
|
||||
<h3 id="org2e356eb"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org8d650e0" class="outline-3">
|
||||
<h3 id="org8d650e0"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
</div>
|
||||
<div id="outline-container-orgfed6d12" class="outline-4">
|
||||
<h4 id="orgfed6d12"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div id="outline-container-orgb9463ac" class="outline-4">
|
||||
<h4 id="orgb9463ac"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<table id="orgf9359b4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8d7d059" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2121,8 +2124,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgec2b83a" class="outline-4">
|
||||
<h4 id="orgec2b83a"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div id="outline-container-org6252cbf" class="outline-4">
|
||||
<h4 id="org6252cbf"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -2248,6 +2251,7 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a35</span> = av5[n+2];
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a45</span> = av5[n+3];
|
||||
|
||||
IVDEP
|
||||
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
||||
<span style="color: #483d8b;">#pragma</span> omp simd
|
||||
<span style="color: #483d8b;">#endif</span>
|
||||
@ -2268,6 +2272,7 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a4</span> = av4[m];
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a5</span> = av5[m];
|
||||
|
||||
IVDEP
|
||||
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
||||
<span style="color: #483d8b;"> #pragma</span> omp simd
|
||||
<span style="color: #483d8b;">#endif</span>
|
||||
@ -2290,9 +2295,7 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
qmckl_mat(point_coord,ipoint,2) - qmckl_mat(nucl_coord,inucl,2) };
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">r_inv</span> = 1./r;
|
||||
|
||||
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
||||
<span style="color: #483d8b;">#pragma</span> omp simd
|
||||
<span style="color: #483d8b;">#endif</span>
|
||||
IVDEP
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
||||
vgl1[i] += qmckl_ten3(cusp_param,i,0,inucl) + r*(
|
||||
qmckl_ten3(cusp_param,i,1,inucl) + r*(
|
||||
@ -2323,8 +2326,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7ec6c02" class="outline-3">
|
||||
<h3 id="org7ec6c02"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-orgb279365" class="outline-3">
|
||||
<h3 id="orgb279365"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
When evaluating Slater determinants, the value of the determinants
|
||||
@ -2341,19 +2344,19 @@ correct range.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgee78cc6" class="outline-4">
|
||||
<h4 id="orgee78cc6"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgdcebe3a" class="outline-4">
|
||||
<h4 id="orgdcebe3a"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org57fb62f" class="outline-3">
|
||||
<h3 id="org57fb62f"><span class="section-number-3">2.7</span> Test</h3>
|
||||
<div id="outline-container-org0b9645b" class="outline-3">
|
||||
<h3 id="org0b9645b"><span class="section-number-3">2.7</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-15 Wed 12:21</p>
|
||||
<p class="date">Created: 2023-11-28 Tue 16:09</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-15 Wed 12:21 -->
|
||||
<!-- 2023-11-28 Tue 16:09 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Nucleus</title>
|
||||
@ -346,28 +346,28 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgee0fd18">1. Context</a>
|
||||
<li><a href="#org0f91cdc">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org79eecb3">1.1. Data structure</a></li>
|
||||
<li><a href="#org4ca5f34">1.2. Access functions</a></li>
|
||||
<li><a href="#org329a598">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org9bbb17d">1.4. Test</a></li>
|
||||
<li><a href="#orgedb339f">1.1. Data structure</a></li>
|
||||
<li><a href="#org750df04">1.2. Access functions</a></li>
|
||||
<li><a href="#org4bd8505">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org21da5b4">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge467933">2. Computation</a>
|
||||
<li><a href="#orgb6b2b3d">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org8524909">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#orgb861a2a">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org1419957">2.1.1. Get</a></li>
|
||||
<li><a href="#orge882844">2.1.2. Compute</a></li>
|
||||
<li><a href="#orga964bc2">2.1.3. Test</a></li>
|
||||
<li><a href="#org2aeeda3">2.1.1. Get</a></li>
|
||||
<li><a href="#org965bebf">2.1.2. Compute</a></li>
|
||||
<li><a href="#org521c96a">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd35eab0">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#org32c8927">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgb4a2b5e">2.2.1. Get</a></li>
|
||||
<li><a href="#org2b95580">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgeac2742">2.2.3. Test</a></li>
|
||||
<li><a href="#orgceab0c1">2.2.1. Get</a></li>
|
||||
<li><a href="#org147139a">2.2.2. Compute</a></li>
|
||||
<li><a href="#org1533172">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -376,8 +376,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgee0fd18" class="outline-2">
|
||||
<h2 id="orgee0fd18"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org0f91cdc" class="outline-2">
|
||||
<h2 id="org0f91cdc"><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:
|
||||
@ -474,8 +474,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org79eecb3" class="outline-3">
|
||||
<h3 id="org79eecb3"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgedb339f" class="outline-3">
|
||||
<h3 id="orgedb339f"><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> {
|
||||
@ -529,8 +529,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4ca5f34" class="outline-3">
|
||||
<h3 id="org4ca5f34"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org750df04" class="outline-3">
|
||||
<h3 id="org750df04"><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
|
||||
@ -544,8 +544,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org329a598" class="outline-3">
|
||||
<h3 id="org329a598"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org4bd8505" class="outline-3">
|
||||
<h3 id="org4bd8505"><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
|
||||
@ -591,8 +591,8 @@ are be given in atomic units.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9bbb17d" class="outline-3">
|
||||
<h3 id="org9bbb17d"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org21da5b4" class="outline-3">
|
||||
<h3 id="org21da5b4"><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;
|
||||
@ -661,8 +661,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, chbrclf_nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge467933" class="outline-2">
|
||||
<h2 id="orge467933"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgb6b2b3d" class="outline-2">
|
||||
<h2 id="orgb6b2b3d"><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
|
||||
@ -675,12 +675,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8524909" class="outline-3">
|
||||
<h3 id="org8524909"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-orgb861a2a" class="outline-3">
|
||||
<h3 id="orgb861a2a"><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-org1419957" class="outline-4">
|
||||
<h4 id="org1419957"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org2aeeda3" class="outline-4">
|
||||
<h4 id="org2aeeda3"><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>
|
||||
@ -692,10 +692,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge882844" class="outline-4">
|
||||
<h4 id="orge882844"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org965bebf" class="outline-4">
|
||||
<h4 id="org965bebf"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgec4f943" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4d6f5de" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -773,8 +773,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga964bc2" class="outline-4">
|
||||
<h4 id="orga964bc2"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org521c96a" class="outline-4">
|
||||
<h4 id="org521c96a"><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> */
|
||||
@ -793,8 +793,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd35eab0" class="outline-3">
|
||||
<h3 id="orgd35eab0"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org32c8927" class="outline-3">
|
||||
<h3 id="org32c8927"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
\[
|
||||
@ -803,8 +803,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb4a2b5e" class="outline-4">
|
||||
<h4 id="orgb4a2b5e"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgceab0c1" class="outline-4">
|
||||
<h4 id="orgceab0c1"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_nucleus_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>);
|
||||
@ -813,10 +813,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2b95580" class="outline-4">
|
||||
<h4 id="org2b95580"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org147139a" class="outline-4">
|
||||
<h4 id="org147139a"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org8ad571c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfbdc1c8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -906,8 +906,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeac2742" class="outline-4">
|
||||
<h4 id="orgeac2742"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org1533172" class="outline-4">
|
||||
<h4 id="org1533172"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -927,7 +927,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-15 Wed 12:21</p>
|
||||
<p class="date">Created: 2023-11-28 Tue 16:09</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-15 Wed 12:21 -->
|
||||
<!-- 2023-11-28 Tue 16:09 -->
|
||||
<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>
|
||||
@ -346,27 +346,32 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org6eb01a1">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org491e355">2. Precision</a></li>
|
||||
<li><a href="#org116ca6d">3. Range</a></li>
|
||||
<li><a href="#org9d62aee">4. Helper functions</a></li>
|
||||
<li><a href="#orgfe1709a">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org22fa48b">2. Precision</a></li>
|
||||
<li><a href="#org5860ef0">3. Range</a></li>
|
||||
<li><a href="#orga318521">4. Helper functions</a></li>
|
||||
<li><a href="#org2723bf9">5. Approximate functions</a>
|
||||
<ul>
|
||||
<li><a href="#org596169e">5.1. Exponential</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6eb01a1" class="outline-2">
|
||||
<h2 id="org6eb01a1"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orgfe1709a" class="outline-2">
|
||||
<h2 id="orgfe1709a"><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
|
||||
default parameters determining the target numerical precision and
|
||||
range are defined. Following the IEEE Standard for Floating-Point
|
||||
Arithmetic (IEEE 754),
|
||||
<i>precision</i> refers to the number of significand bits and <i>range</i>
|
||||
refers to the number of exponent bits.
|
||||
<i>precision</i> refers to the number of significand bits (including the
|
||||
sign bit) and <i>range</i> refers to the number of exponent bits.
|
||||
</p>
|
||||
|
||||
<table id="orgec15cb5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf1f3126" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -410,8 +415,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org491e355" class="outline-2">
|
||||
<h2 id="org491e355"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org22fa48b" class="outline-2">
|
||||
<h2 id="org22fa48b"><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
|
||||
@ -498,8 +503,8 @@ numerical precision in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org116ca6d" class="outline-2">
|
||||
<h2 id="org116ca6d"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org5860ef0" class="outline-2">
|
||||
<h2 id="org5860ef0"><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
|
||||
@ -574,8 +579,8 @@ range in a given context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org9d62aee" class="outline-2">
|
||||
<h2 id="org9d62aee"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-orga318521" class="outline-2">
|
||||
<h2 id="orga318521"><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.
|
||||
@ -585,16 +590,73 @@ We need to remove the sign bit from the precision.
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #0000ff;">qmckl_get_numprec_epsilon</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;">int</span> <span style="color: #a0522d;">precision</span> = qmckl_get_numprec_precision(context);
|
||||
<span style="color: #a020f0;">return</span> 1. / (<span style="color: #228b22;">double</span>) (1L << (precision-2));
|
||||
<span style="color: #a020f0;">return</span> 1. / (<span style="color: #228b22;">double</span>) ( ((<span style="color: #228b22;">uint64_t</span>) 1) << (precision-2));
|
||||
}
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org2723bf9" class="outline-2">
|
||||
<h2 id="org2723bf9"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org596169e" class="outline-3">
|
||||
<h3 id="org596169e"><span class="section-number-3">5.1</span> Exponential</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
Fast exponential function, adapted from Johan Rade's implementation
|
||||
(<a href="https://gist.github.com/jrade/293a73f89dfef51da6522428c857802d">https://gist.github.com/jrade/293a73f89dfef51da6522428c857802d</a>). It
|
||||
is based on Schraudolph's paper:
|
||||
</p>
|
||||
|
||||
<p>
|
||||
N. Schraudolph, "A Fast, Compact Approximation of the Exponential Function",
|
||||
<i>Neural Computation</i> <b>11</b>, 853–862 (1999).
|
||||
(available at <a href="https://nic.schraudolph.org/pubs/Schraudolph99.pdf">https://nic.schraudolph.org/pubs/Schraudolph99.pdf</a>)
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">float</span> <span style="color: #0000ff;">fastExpf</span>(<span style="color: #228b22;">float</span> <span style="color: #a0522d;">x</span>)
|
||||
{
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">float</span> <span style="color: #a0522d;">a</span> = 12102203.0;
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">float</span> <span style="color: #a0522d;">b</span> = 1064986816.0;
|
||||
x = a * x + b;
|
||||
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">float</span> <span style="color: #a0522d;">c</span> = 8388608.0;
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">float</span> <span style="color: #a0522d;">d</span> = 2139095040.0;
|
||||
<span style="color: #a020f0;">if</span> (x < c || x > d)
|
||||
x = (x < c) ? 0.0f : d;
|
||||
|
||||
<span style="color: #228b22;">uint32_t</span> <span style="color: #a0522d;">n</span> = (<span style="color: #228b22;">uint32_t</span>) x;
|
||||
memcpy(&x, &n, 4);
|
||||
<span style="color: #a020f0;">return</span> x;
|
||||
}
|
||||
|
||||
|
||||
<span style="color: #228b22;">double</span> <span style="color: #0000ff;">fastExp</span>(<span style="color: #228b22;">double</span> <span style="color: #a0522d;">x</span>)
|
||||
{
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a</span> = 6497320848556798.0;
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">b</span> = 4606985713057410560.0;
|
||||
x = a * x + b;
|
||||
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">c</span> = 4503599627370496.0;
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">d</span> = 9218868437227405312.0;
|
||||
<span style="color: #a020f0;">if</span> (x < c || x > d)
|
||||
x = (x < c) ? 0.0 : d;
|
||||
|
||||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">n</span> = (<span style="color: #228b22;">uint64_t</span>) x;
|
||||
memcpy(&x, &n, 8);
|
||||
<span style="color: #a020f0;">return</span> x;
|
||||
}
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-15 Wed 12:21</p>
|
||||
<p class="date">Created: 2023-11-28 Tue 16:09</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-15 Wed 12:21 -->
|
||||
<!-- 2023-11-28 Tue 16:09 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Point</title>
|
||||
@ -346,25 +346,25 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orga5c3af8">1. Context</a>
|
||||
<li><a href="#org6bac2d9">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org5187b3f">1.1. Data structure</a></li>
|
||||
<li><a href="#orgdcce8b3">1.2. Access functions</a>
|
||||
<li><a href="#org096b6d0">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd14ff51">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org6987803">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org92ce878">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org32bb4db">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgee6fb1a">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org669e7f3">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org37596cf">1.4. Test</a></li>
|
||||
<li><a href="#orgab0704f">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org7c2cdb9">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga5c3af8" class="outline-2">
|
||||
<h2 id="orga5c3af8"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org6bac2d9" class="outline-2">
|
||||
<h2 id="org6bac2d9"><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:
|
||||
@ -414,8 +414,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5187b3f" class="outline-3">
|
||||
<h3 id="org5187b3f"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org096b6d0" class="outline-3">
|
||||
<h3 id="org096b6d0"><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> {
|
||||
@ -451,8 +451,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdcce8b3" class="outline-3">
|
||||
<h3 id="orgdcce8b3"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgd14ff51" class="outline-3">
|
||||
<h3 id="orgd14ff51"><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
|
||||
@ -463,8 +463,8 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6987803" class="outline-4">
|
||||
<h4 id="org6987803"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org32bb4db" class="outline-4">
|
||||
<h4 id="org32bb4db"><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.
|
||||
@ -486,8 +486,8 @@ Returns the number of points stored in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org92ce878" class="outline-4">
|
||||
<h4 id="org92ce878"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-orgee6fb1a" class="outline-4">
|
||||
<h4 id="orgee6fb1a"><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).
|
||||
@ -515,8 +515,8 @@ The pointer is assumed to point on a memory block of size
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org669e7f3" class="outline-3">
|
||||
<h3 id="org669e7f3"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgab0704f" class="outline-3">
|
||||
<h3 id="orgab0704f"><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
|
||||
@ -655,8 +655,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org37596cf" class="outline-3">
|
||||
<h3 id="org37596cf"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org7c2cdb9" class="outline-3">
|
||||
<h3 id="org7c2cdb9"><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> */
|
||||
@ -715,7 +715,7 @@ 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: 2023-11-15 Wed 12:21</p>
|
||||
<p class="date">Created: 2023-11-28 Tue 16:09</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-15 Wed 12:21 -->
|
||||
<!-- 2023-11-28 Tue 16:09 -->
|
||||
<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>
|
||||
@ -346,118 +346,118 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgaad2713">1. Headers</a></li>
|
||||
<li><a href="#org1e6df97">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org2c689fc">1. Headers</a></li>
|
||||
<li><a href="#org1620e6b">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org8e4cef9">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<li><a href="#orga10a1d5">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgb48bc99">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org17848b6">2.1.2. API</a></li>
|
||||
<li><a href="#org27bdce9">2.1.3. Requirements</a></li>
|
||||
<li><a href="#orgce0d68a">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org9aa72a7">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org6ee0e46">2.1.2. API</a></li>
|
||||
<li><a href="#org8ef9ce4">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org2d438e7">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgb65beaf">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#orge184871">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org368bd5a">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org7c15438">2.1.6. C sources</a></li>
|
||||
<li><a href="#orgc439741">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org279c96d">2.1.8. Performance</a></li>
|
||||
<li><a href="#org3be06d4">2.1.9. Tests</a></li>
|
||||
<li><a href="#org6484da5">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orge2cc754">2.1.6. C sources</a></li>
|
||||
<li><a href="#org66b9c53">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orge813387">2.1.8. Performance</a></li>
|
||||
<li><a href="#orge5c7ada">2.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga8fdb82">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<li><a href="#orgde0f7a6">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<ul>
|
||||
<li><a href="#orgc9bec5d">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<li><a href="#orgade47cb">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgd46d49f">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org0f9c8e1">3.1.2. API</a></li>
|
||||
<li><a href="#orged5e08c">3.1.3. Requirements</a></li>
|
||||
<li><a href="#orgbc9b2ac">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgc4011d1">3.1.1. Introduction</a></li>
|
||||
<li><a href="#orgafe824c">3.1.2. API</a></li>
|
||||
<li><a href="#org478ba7c">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org2e09f6b">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org3b5cceb">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#orge497d03">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8ef3210">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orged8fb0e">3.1.6. C sources</a></li>
|
||||
<li><a href="#org9c1411e">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgd4e79cc">3.1.8. Performance</a></li>
|
||||
<li><a href="#orgd2ba917">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgd763f59">3.1.6. C sources</a></li>
|
||||
<li><a href="#orgb3d5ff1">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org840ffdd">3.1.8. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4f342d5">4. Woodbury 2x2</a>
|
||||
<li><a href="#org7a5b774">4. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#orgd15dcf8">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<li><a href="#orgbd42404">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org0575a2b">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org446061a">4.1.2. API</a></li>
|
||||
<li><a href="#orgb2acdfe">4.1.3. Requirements</a></li>
|
||||
<li><a href="#orgb7c9dfa">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgd1f26df">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org1fb7dc2">4.1.2. API</a></li>
|
||||
<li><a href="#org2b0771b">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org736a1dc">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org1850ba0">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org6eec2b0">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7ada83f">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org676714c">4.1.6. C sources</a></li>
|
||||
<li><a href="#org855e269">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orge43c914">4.1.8. Performance</a></li>
|
||||
<li><a href="#org974d5ac">4.1.9. Tests</a></li>
|
||||
<li><a href="#org43a9abc">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org1f3752e">4.1.6. C sources</a></li>
|
||||
<li><a href="#orge097e2f">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgf637254">4.1.8. Performance</a></li>
|
||||
<li><a href="#org5d3b252">4.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgba56e1e">5. Woodbury 3x3</a>
|
||||
<li><a href="#orgc0bf025">5. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org6e3c6ca">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<li><a href="#orgd6bb10b">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org6ecc0cb">5.1.1. Introduction</a></li>
|
||||
<li><a href="#orgc09e125">5.1.2. API</a></li>
|
||||
<li><a href="#orge1f862c">5.1.3. Requirements</a></li>
|
||||
<li><a href="#orga4bd59e">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org24169ad">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org8fce9a1">5.1.2. API</a></li>
|
||||
<li><a href="#org5a7edab">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org972ab40">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org46f2f5d">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org91f1e74">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge7fd4e1">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orga829852">5.1.6. C sources</a></li>
|
||||
<li><a href="#org893551c">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orge208b28">5.1.8. Performance</a></li>
|
||||
<li><a href="#org338731b">5.1.9. Tests</a></li>
|
||||
<li><a href="#orgcc87e90">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orge94c117">5.1.6. C sources</a></li>
|
||||
<li><a href="#orge854ca2">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgdd856ed">5.1.8. Performance</a></li>
|
||||
<li><a href="#orgf8dec92">5.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb51ee2d">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<li><a href="#orgc345166">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org98e752f">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<li><a href="#org8c1c882">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org8a901f5">6.1.1. Introduction</a></li>
|
||||
<li><a href="#org49bf71d">6.1.2. API</a></li>
|
||||
<li><a href="#org56cdae0">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org865b910">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgb7e87fe">6.1.1. Introduction</a></li>
|
||||
<li><a href="#org41f0625">6.1.2. API</a></li>
|
||||
<li><a href="#org6f3d472">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org78705e0">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org38a2c2d">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org2e3117a">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org19d197d">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgefdeab6">6.1.6. C source</a></li>
|
||||
<li><a href="#org7af18fa">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgd533b40">6.1.8. Performance…</a></li>
|
||||
<li><a href="#orgd7f4b8e">6.1.9. Test</a></li>
|
||||
<li><a href="#org28b4df6">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org8f65a95">6.1.6. C source</a></li>
|
||||
<li><a href="#org6fc995a">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgf4e6bf7">6.1.8. Performance…</a></li>
|
||||
<li><a href="#org6d306f7">6.1.9. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge58720b">7. End of files</a></li>
|
||||
<li><a href="#org914a1dc">7. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaad2713" class="outline-2">
|
||||
<h2 id="orgaad2713"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org2c689fc" class="outline-2">
|
||||
<h2 id="org2c689fc"><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>
|
||||
@ -479,17 +479,17 @@ This is the range that determines the how many high performance kernel instantce
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org1e6df97" class="outline-2">
|
||||
<h2 id="org1e6df97"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org1620e6b" class="outline-2">
|
||||
<h2 id="org1620e6b"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org8e4cef9" class="outline-3">
|
||||
<h3 id="org8e4cef9"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div id="outline-container-orga10a1d5" class="outline-3">
|
||||
<h3 id="orga10a1d5"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb48bc99" class="outline-4">
|
||||
<h4 id="orgb48bc99"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org9aa72a7" class="outline-4">
|
||||
<h4 id="org9aa72a7"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<p>
|
||||
This is the simplest of the available Sherman-Morrison-Woodbury kernels. It applies rank-1 updates one by one in
|
||||
@ -539,10 +539,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org17848b6" class="outline-4">
|
||||
<h4 id="org17848b6"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div id="outline-container-org6ee0e46" class="outline-4">
|
||||
<h4 id="org6ee0e46"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgb52981d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org448395b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -630,8 +630,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org27bdce9" class="outline-4">
|
||||
<h4 id="org27bdce9"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org8ef9ce4" class="outline-4">
|
||||
<h4 id="org8ef9ce4"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -647,8 +647,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgce0d68a" class="outline-4">
|
||||
<h4 id="orgce0d68a"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org2d438e7" class="outline-4">
|
||||
<h4 id="org2d438e7"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -742,8 +742,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb65beaf" class="outline-5">
|
||||
<h5 id="orgb65beaf"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-orge184871" class="outline-5">
|
||||
<h5 id="orge184871"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-2-1-4-1">
|
||||
<p>
|
||||
The following Fortran function <code>qmckl_sm_naive_doc</code> makes sure
|
||||
@ -755,8 +755,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org368bd5a" class="outline-4">
|
||||
<h4 id="org368bd5a"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org6484da5" class="outline-4">
|
||||
<h4 id="org6484da5"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-2-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_naive</span> (
|
||||
@ -802,8 +802,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7c15438" class="outline-4">
|
||||
<h4 id="org7c15438"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orge2cc754" class="outline-4">
|
||||
<h4 id="orge2cc754"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-2-1-6">
|
||||
<p>
|
||||
Common includes and macros used by all the Sherman-Morrison-Woodbury kernels.
|
||||
@ -905,7 +905,7 @@ multiple of <code>SIMD_LENGTH</code>.
|
||||
<code>qmckl_exit_code qmckl_sm_naive_{Dim}</code> is a C function-template that is used to genereate instances of C fucntions based on the range given above. The advantage of this method is that for each of these instances all the dimensions and loop-bounds are known at compile time, allowing the compiler to optimize more aggressively.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org8ae73b8"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_naive_</span>{Dim}(
|
||||
<pre class="src src-c" id="orgcd58a2d"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_naive_</span>{Dim}(
|
||||
<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;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
@ -981,7 +981,7 @@ multiple of <code>SIMD_LENGTH</code>.
|
||||
This is the kernel generator written in Python. It uses the kernel generator range and templates defined above to generate the C kernel instances.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org98568b2"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgd5ac2df"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_naive_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
||||
<span style="color: #8b2252;"> const uint64_t N_updates,</span>
|
||||
@ -1065,7 +1065,7 @@ This is the kernel generator written in Python. It uses the kernel generator ran
|
||||
Python script that generated C switch cases that call individual kernel instances.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org01b584a"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgd15ed6e"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: </span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_naive_{Dim}(context,</span>
|
||||
<span style="color: #8b2252;"> N_updates,</span>
|
||||
@ -2705,14 +2705,14 @@ Python script that generated C switch cases that call individual kernel instance
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc439741" class="outline-4">
|
||||
<h4 id="orgc439741"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org66b9c53" class="outline-4">
|
||||
<h4 id="org66b9c53"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-2-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org279c96d" class="outline-4">
|
||||
<h4 id="org279c96d"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orge813387" class="outline-4">
|
||||
<h4 id="orge813387"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-8">
|
||||
<p>
|
||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is
|
||||
@ -2721,8 +2721,8 @@ can never resolve a situation where applying the update causes singular behaviou
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org3be06d4" class="outline-4">
|
||||
<h4 id="org3be06d4"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orge5c7ada" class="outline-4">
|
||||
<h4 id="orge5c7ada"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-2-1-9">
|
||||
<p>
|
||||
The tests for the kernels are executed on datasets that are extracted from a run of
|
||||
@ -2790,17 +2790,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orga8fdb82" class="outline-2">
|
||||
<h2 id="orga8fdb82"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div id="outline-container-orgde0f7a6" class="outline-2">
|
||||
<h2 id="orgde0f7a6"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgc9bec5d" class="outline-3">
|
||||
<h3 id="orgc9bec5d"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div id="outline-container-orgade47cb" class="outline-3">
|
||||
<h3 id="orgade47cb"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd46d49f" class="outline-4">
|
||||
<h4 id="orgd46d49f"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgc4011d1" class="outline-4">
|
||||
<h4 id="orgc4011d1"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<p>
|
||||
<code>qmckl_sm_splitting_core</code> is the inner core part of 'Sherman-Morrison with update splitting' in the next section.
|
||||
@ -2828,10 +2828,10 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0f9c8e1" class="outline-4">
|
||||
<h4 id="org0f9c8e1"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div id="outline-container-orgafe824c" class="outline-4">
|
||||
<h4 id="orgafe824c"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="org47f2a99" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb900960" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2940,8 +2940,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged5e08c" class="outline-4">
|
||||
<h4 id="orged5e08c"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org478ba7c" class="outline-4">
|
||||
<h4 id="org478ba7c"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>LDS >= 2</code></li>
|
||||
@ -2958,8 +2958,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbc9b2ac" class="outline-4">
|
||||
<h4 id="orgbc9b2ac"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org2e09f6b" class="outline-4">
|
||||
<h4 id="org2e09f6b"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -3075,8 +3075,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3b5cceb" class="outline-5">
|
||||
<h5 id="org3b5cceb"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-orge497d03" class="outline-5">
|
||||
<h5 id="orge497d03"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-3-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -3089,8 +3089,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8ef3210" class="outline-4">
|
||||
<h4 id="org8ef3210"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgd2ba917" class="outline-4">
|
||||
<h4 id="orgd2ba917"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core</span> (
|
||||
@ -3145,8 +3145,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged8fb0e" class="outline-4">
|
||||
<h4 id="orged8fb0e"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgd763f59" class="outline-4">
|
||||
<h4 id="orgd763f59"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-3-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core_hpc</span>(
|
||||
@ -3235,7 +3235,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org7ef2973"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_splitting_core_</span>{Dim}(
|
||||
<pre class="src src-c" id="orgafbbc3e"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_splitting_core_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
@ -3319,7 +3319,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="orge746735"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org1158c10"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
||||
<span style="color: #8b2252;"> uint64_t N_updates,</span>
|
||||
@ -3411,7 +3411,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="orgccdddd5"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org52e0997"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -5379,14 +5379,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c1411e" class="outline-4">
|
||||
<h4 id="org9c1411e"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgb3d5ff1" class="outline-4">
|
||||
<h4 id="orgb3d5ff1"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd4e79cc" class="outline-4">
|
||||
<h4 id="orgd4e79cc"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org840ffdd" class="outline-4">
|
||||
<h4 id="org840ffdd"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-8">
|
||||
<p>
|
||||
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
||||
@ -5398,17 +5398,17 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org4f342d5" class="outline-2">
|
||||
<h2 id="org4f342d5"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org7a5b774" class="outline-2">
|
||||
<h2 id="org7a5b774"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgd15dcf8" class="outline-3">
|
||||
<h3 id="orgd15dcf8"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<div id="outline-container-orgbd42404" class="outline-3">
|
||||
<h3 id="orgbd42404"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0575a2b" class="outline-4">
|
||||
<h4 id="org0575a2b"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgd1f26df" class="outline-4">
|
||||
<h4 id="orgd1f26df"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-4-1-1">
|
||||
<p>
|
||||
The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -5432,10 +5432,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org446061a" class="outline-4">
|
||||
<h4 id="org446061a"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div id="outline-container-org1fb7dc2" class="outline-4">
|
||||
<h4 id="org1fb7dc2"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<table id="orgb90cb4c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc4b9a3e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5516,8 +5516,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb2acdfe" class="outline-4">
|
||||
<h4 id="orgb2acdfe"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org2b0771b" class="outline-4">
|
||||
<h4 id="org2b0771b"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-4-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -5531,8 +5531,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb7c9dfa" class="outline-4">
|
||||
<h4 id="orgb7c9dfa"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org736a1dc" class="outline-4">
|
||||
<h4 id="org736a1dc"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -5668,8 +5668,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1850ba0" class="outline-5">
|
||||
<h5 id="org1850ba0"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org6eec2b0" class="outline-5">
|
||||
<h5 id="org6eec2b0"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-4-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -5682,8 +5682,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7ada83f" class="outline-4">
|
||||
<h4 id="org7ada83f"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org43a9abc" class="outline-4">
|
||||
<h4 id="org43a9abc"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2x2</span> (
|
||||
@ -5726,8 +5726,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org676714c" class="outline-4">
|
||||
<h4 id="org676714c"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org1f3752e" class="outline-4">
|
||||
<h4 id="org1f3752e"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-4-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2x2_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -5817,7 +5817,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org4ec4cc1"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_2x2_</span>{Dim}(
|
||||
<pre class="src src-c" id="org574f967"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_2x2_</span>{Dim}(
|
||||
<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;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">__restrict</span> Updates_index,
|
||||
@ -7767,14 +7767,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org855e269" class="outline-4">
|
||||
<h4 id="org855e269"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orge097e2f" class="outline-4">
|
||||
<h4 id="orge097e2f"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge43c914" class="outline-4">
|
||||
<h4 id="orge43c914"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orgf637254" class="outline-4">
|
||||
<h4 id="orgf637254"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-4-1-8">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 2 rank-1 updates and
|
||||
@ -7783,8 +7783,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org974d5ac" class="outline-4">
|
||||
<h4 id="org974d5ac"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org5d3b252" class="outline-4">
|
||||
<h4 id="org5d3b252"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-4-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates2 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -7821,17 +7821,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgba56e1e" class="outline-2">
|
||||
<h2 id="orgba56e1e"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-orgc0bf025" class="outline-2">
|
||||
<h2 id="orgc0bf025"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org6e3c6ca" class="outline-3">
|
||||
<h3 id="org6e3c6ca"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<div id="outline-container-orgd6bb10b" class="outline-3">
|
||||
<h3 id="orgd6bb10b"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6ecc0cb" class="outline-4">
|
||||
<h4 id="org6ecc0cb"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org24169ad" class="outline-4">
|
||||
<h4 id="org24169ad"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<p>
|
||||
The Woodbury 3x3 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -7855,10 +7855,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc09e125" class="outline-4">
|
||||
<h4 id="orgc09e125"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div id="outline-container-org8fce9a1" class="outline-4">
|
||||
<h4 id="org8fce9a1"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org521109e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org879bc7d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -7939,8 +7939,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge1f862c" class="outline-4">
|
||||
<h4 id="orge1f862c"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org5a7edab" class="outline-4">
|
||||
<h4 id="org5a7edab"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -7954,8 +7954,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga4bd59e" class="outline-4">
|
||||
<h4 id="orga4bd59e"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org972ab40" class="outline-4">
|
||||
<h4 id="org972ab40"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -8100,8 +8100,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org46f2f5d" class="outline-5">
|
||||
<h5 id="org46f2f5d"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org91f1e74" class="outline-5">
|
||||
<h5 id="org91f1e74"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-5-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -8114,8 +8114,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge7fd4e1" class="outline-4">
|
||||
<h4 id="orge7fd4e1"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgcc87e90" class="outline-4">
|
||||
<h4 id="orgcc87e90"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3</span> (
|
||||
@ -8158,8 +8158,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga829852" class="outline-4">
|
||||
<h4 id="orga829852"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orge94c117" class="outline-4">
|
||||
<h4 id="orge94c117"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-5-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -8269,7 +8269,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org374da69"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_3x3_</span>{Dim}(
|
||||
<pre class="src src-c" id="org65c646b"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_3x3_</span>{Dim}(
|
||||
<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;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">__restrict</span> Updates_index,
|
||||
@ -10639,14 +10639,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org893551c" class="outline-4">
|
||||
<h4 id="org893551c"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orge854ca2" class="outline-4">
|
||||
<h4 id="orge854ca2"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge208b28" class="outline-4">
|
||||
<h4 id="orge208b28"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orgdd856ed" class="outline-4">
|
||||
<h4 id="orgdd856ed"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-5-1-8">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 3 rank-1 updates and
|
||||
@ -10655,8 +10655,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org338731b" class="outline-4">
|
||||
<h4 id="org338731b"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orgf8dec92" class="outline-4">
|
||||
<h4 id="orgf8dec92"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-5-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -10693,17 +10693,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgb51ee2d" class="outline-2">
|
||||
<h2 id="orgb51ee2d"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div id="outline-container-orgc345166" class="outline-2">
|
||||
<h2 id="orgc345166"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
</div>
|
||||
<div id="outline-container-org98e752f" class="outline-3">
|
||||
<h3 id="org98e752f"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div id="outline-container-org8c1c882" class="outline-3">
|
||||
<h3 id="org8c1c882"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-6-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8a901f5" class="outline-4">
|
||||
<h4 id="org8a901f5"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgb7e87fe" class="outline-4">
|
||||
<h4 id="orgb7e87fe"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-6-1-1">
|
||||
<p>
|
||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
||||
@ -10727,10 +10727,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org49bf71d" class="outline-4">
|
||||
<h4 id="org49bf71d"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div id="outline-container-org41f0625" class="outline-4">
|
||||
<h4 id="org41f0625"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<table id="org5d4065e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga5bfe35" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -10818,8 +10818,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org56cdae0" class="outline-4">
|
||||
<h4 id="org56cdae0"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org6f3d472" class="outline-4">
|
||||
<h4 id="org6f3d472"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-6-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -10834,8 +10834,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org865b910" class="outline-4">
|
||||
<h4 id="org865b910"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org78705e0" class="outline-4">
|
||||
<h4 id="org78705e0"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -10914,8 +10914,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org38a2c2d" class="outline-5">
|
||||
<h5 id="org38a2c2d"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org2e3117a" class="outline-5">
|
||||
<h5 id="org2e3117a"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-6-1-4-1">
|
||||
<p>
|
||||
The following Fortran function <code>qmckl_sm_splitting_core_doc</code> makes sure
|
||||
@ -10928,8 +10928,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org19d197d" class="outline-4">
|
||||
<h4 id="org19d197d"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org28b4df6" class="outline-4">
|
||||
<h4 id="org28b4df6"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting</span> (
|
||||
@ -10975,11 +10975,11 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgefdeab6" class="outline-4">
|
||||
<h4 id="orgefdeab6"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||
<div id="outline-container-org8f65a95" class="outline-4">
|
||||
<h4 id="org8f65a95"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-6-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="orgeb6dcf6"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org8d26941"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> rc = qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -11382,14 +11382,14 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7af18fa" class="outline-4">
|
||||
<h4 id="org7af18fa"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org6fc995a" class="outline-4">
|
||||
<h4 id="org6fc995a"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd533b40" class="outline-4">
|
||||
<h4 id="orgd533b40"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div id="outline-container-orgf4e6bf7" class="outline-4">
|
||||
<h4 id="orgf4e6bf7"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-6-1-8">
|
||||
<p>
|
||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
||||
@ -11397,8 +11397,8 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd7f4b8e" class="outline-4">
|
||||
<h4 id="orgd7f4b8e"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div id="outline-container-org6d306f7" class="outline-4">
|
||||
<h4 id="org6d306f7"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-6-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -11436,8 +11436,8 @@ rc = QMCKL_SUCCESS;
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-orge58720b" class="outline-2">
|
||||
<h2 id="orge58720b"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div id="outline-container-org914a1dc" class="outline-2">
|
||||
<h2 id="org914a1dc"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<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);
|
||||
@ -11451,7 +11451,7 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-15 Wed 12:21</p>
|
||||
<p class="date">Created: 2023-11-28 Tue 16:09</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-15 Wed 12:21 -->
|
||||
<!-- 2023-11-28 Tue 16:09 -->
|
||||
<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>
|
||||
@ -246,27 +246,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org096298e">1. CHBrClF</a>
|
||||
<li><a href="#orge56c646">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org6d5c74a">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgca4866e">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgc0277b6">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org4e86ed3">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org6656fd4">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgf4a8c93">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org1e40fcd">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org9f97193">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb9c7b96">2. N2</a>
|
||||
<li><a href="#org2d1a68d">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org0454d9b">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org81db9ab">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgb52932e">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#orgb2da276">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org6cabfde">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org92e01aa">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org096298e" class="outline-2">
|
||||
<h2 id="org096298e"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-orge56c646" class="outline-2">
|
||||
<h2 id="orge56c646"><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,
|
||||
@ -350,8 +350,8 @@ and with a high maximum angular momentum.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org6d5c74a" class="outline-3">
|
||||
<h3 id="org6d5c74a"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org6656fd4" class="outline-3">
|
||||
<h3 id="org6656fd4"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<pre class="example">
|
||||
5
|
||||
@ -381,8 +381,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgca4866e" class="outline-3">
|
||||
<h3 id="orgca4866e"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-orgf4a8c93" class="outline-3">
|
||||
<h3 id="orgf4a8c93"><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
|
||||
@ -1301,8 +1301,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc0277b6" class="outline-3">
|
||||
<h3 id="orgc0277b6"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org1e40fcd" class="outline-3">
|
||||
<h3 id="org1e40fcd"><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)
|
||||
@ -60226,8 +60226,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4e86ed3" class="outline-3">
|
||||
<h3 id="org4e86ed3"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org9f97193" class="outline-3">
|
||||
<h3 id="org9f97193"><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.
|
||||
@ -60386,8 +60386,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb9c7b96" class="outline-2">
|
||||
<h2 id="orgb9c7b96"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org2d1a68d" class="outline-2">
|
||||
<h2 id="org2d1a68d"><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
|
||||
@ -60428,8 +60428,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0454d9b" class="outline-3">
|
||||
<h3 id="org0454d9b"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgb2da276" class="outline-3">
|
||||
<h3 id="orgb2da276"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<pre class="example">
|
||||
2
|
||||
@ -60456,8 +60456,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org81db9ab" class="outline-3">
|
||||
<h3 id="org81db9ab"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org6cabfde" class="outline-3">
|
||||
<h3 id="org6cabfde"><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.
|
||||
@ -60486,8 +60486,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb52932e" class="outline-3">
|
||||
<h3 id="orgb52932e"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org92e01aa" class="outline-3">
|
||||
<h3 id="org92e01aa"><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
|
||||
@ -60586,7 +60586,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2023-11-15 Wed 12:21</p>
|
||||
<p class="date">Created: 2023-11-28 Tue 16:09</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-15 Wed 12:21 -->
|
||||
<!-- 2023-11-28 Tue 16:09 -->
|
||||
<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>
|
||||
@ -324,53 +324,53 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgbcef50e">1. Local functions</a>
|
||||
<li><a href="#org2a01c75">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#orge5d10d4">1.1. Open file</a></li>
|
||||
<li><a href="#orgc7d193c">1.2. Electron</a></li>
|
||||
<li><a href="#org58ea18c">1.3. Nucleus</a>
|
||||
<li><a href="#org40002df">1.1. Open file</a></li>
|
||||
<li><a href="#org9e86cab">1.2. Electron</a></li>
|
||||
<li><a href="#orge449c5f">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org0bae3c3">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgec8a178">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgbe5388e">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#orgb8f1648">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org986429e">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgae9e229">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8af28b4">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org3c0878a">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#orgdcd0c9e">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgdf82646">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orga30b1a2">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org4222485">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org8d9dfc7">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgebf3006">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org2ddd9bd">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org02c3273">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org790718d">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org1734e81">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org536d1b4">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org06c2bc5">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org5274ab5">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org386b650">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#orgb9597ff">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgb6780df">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org4e52f9d">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org72d84c0">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org149993c">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org3f5b2b0">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org70f6d53">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org5bbede8">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org4c94ee3">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org0ce32fb">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgde29775">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org89ab909">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org5a797fa">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org049b27c">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb6ccb47">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orge421125">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#orgfe14bc9">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orge39ec9a">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org2cc7dff">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org4e51e03">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf557845">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#orga3b2bb4">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf4e6485">2. Read everything</a></li>
|
||||
<li><a href="#org3b4f3bb">3. Test</a>
|
||||
<li><a href="#org04cd359">2. Read everything</a></li>
|
||||
<li><a href="#orgd35a9f5">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org6b53da7">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org8726dca">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgaa87e14">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org40481aa">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#orgb1ae4ba">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org06436f2">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orga741954">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org6a25ad7">3.0.4. MO Basis</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -379,8 +379,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbcef50e" class="outline-2">
|
||||
<h2 id="orgbcef50e"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org2a01c75" class="outline-2">
|
||||
<h2 id="org2a01c75"><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
|
||||
@ -403,8 +403,8 @@ In the functions defined in this section, we use as local variables
|
||||
</ul>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge5d10d4" class="outline-3">
|
||||
<h3 id="orge5d10d4"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org40002df" class="outline-3">
|
||||
<h3 id="org40002df"><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
|
||||
@ -442,8 +442,8 @@ groups of data by passing the <code>trexio_t</code> handle.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc7d193c" class="outline-3">
|
||||
<h3 id="orgc7d193c"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org9e86cab" class="outline-3">
|
||||
<h3 id="org9e86cab"><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.
|
||||
@ -494,8 +494,8 @@ We read the number of up-spin and down-spin electrons.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org58ea18c" class="outline-3">
|
||||
<h3 id="org58ea18c"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orge449c5f" class="outline-3">
|
||||
<h3 id="orge449c5f"><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.
|
||||
@ -515,8 +515,8 @@ In this section we read the number of nuclei, the molecular geometry and nuclear
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0bae3c3" class="outline-4">
|
||||
<h4 id="org0bae3c3"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-orgb8f1648" class="outline-4">
|
||||
<h4 id="orgb8f1648"><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;
|
||||
@ -539,8 +539,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgec8a178" class="outline-4">
|
||||
<h4 id="orgec8a178"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org986429e" class="outline-4">
|
||||
<h4 id="org986429e"><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">{
|
||||
@ -580,8 +580,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbe5388e" class="outline-4">
|
||||
<h4 id="orgbe5388e"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-orgae9e229" class="outline-4">
|
||||
<h4 id="orgae9e229"><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
|
||||
@ -636,8 +636,8 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8af28b4" class="outline-3">
|
||||
<h3 id="org8af28b4"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org3c0878a" class="outline-3">
|
||||
<h3 id="org3c0878a"><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.
|
||||
@ -663,8 +663,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdcd0c9e" class="outline-4">
|
||||
<h4 id="orgdcd0c9e"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-orgb9597ff" class="outline-4">
|
||||
<h4 id="orgb9597ff"><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
|
||||
@ -695,8 +695,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdf82646" class="outline-4">
|
||||
<h4 id="orgdf82646"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-orgb6780df" class="outline-4">
|
||||
<h4 id="orgb6780df"><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;
|
||||
@ -720,8 +720,8 @@ rc = qmckl_set_ao_basis_shell_num(context, shell_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga30b1a2" class="outline-4">
|
||||
<h4 id="orga30b1a2"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org4e52f9d" class="outline-4">
|
||||
<h4 id="org4e52f9d"><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;
|
||||
@ -745,8 +745,8 @@ rc = qmckl_set_ao_basis_prim_num(context, prim_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4222485" class="outline-4">
|
||||
<h4 id="org4222485"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org72d84c0" class="outline-4">
|
||||
<h4 id="org72d84c0"><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;
|
||||
@ -770,8 +770,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d9dfc7" class="outline-4">
|
||||
<h4 id="org8d9dfc7"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org149993c" class="outline-4">
|
||||
<h4 id="org149993c"><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">{
|
||||
@ -851,8 +851,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgebf3006" class="outline-4">
|
||||
<h4 id="orgebf3006"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org3f5b2b0" class="outline-4">
|
||||
<h4 id="org3f5b2b0"><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">{
|
||||
@ -937,8 +937,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2ddd9bd" class="outline-4">
|
||||
<h4 id="org2ddd9bd"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org70f6d53" class="outline-4">
|
||||
<h4 id="org70f6d53"><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">{
|
||||
@ -983,8 +983,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org02c3273" class="outline-4">
|
||||
<h4 id="org02c3273"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org5bbede8" class="outline-4">
|
||||
<h4 id="org5bbede8"><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">{
|
||||
@ -1070,8 +1070,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org790718d" class="outline-4">
|
||||
<h4 id="org790718d"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org4c94ee3" class="outline-4">
|
||||
<h4 id="org4c94ee3"><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">{
|
||||
@ -1151,8 +1151,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1734e81" class="outline-4">
|
||||
<h4 id="org1734e81"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org0ce32fb" class="outline-4">
|
||||
<h4 id="org0ce32fb"><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">{
|
||||
@ -1197,8 +1197,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org536d1b4" class="outline-4">
|
||||
<h4 id="org536d1b4"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orgde29775" class="outline-4">
|
||||
<h4 id="orgde29775"><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">{
|
||||
@ -1243,8 +1243,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org06c2bc5" class="outline-4">
|
||||
<h4 id="org06c2bc5"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org89ab909" class="outline-4">
|
||||
<h4 id="org89ab909"><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">{
|
||||
@ -1289,8 +1289,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5274ab5" class="outline-4">
|
||||
<h4 id="org5274ab5"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org5a797fa" class="outline-4">
|
||||
<h4 id="org5a797fa"><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">{
|
||||
@ -1335,8 +1335,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org386b650" class="outline-4">
|
||||
<h4 id="org386b650"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org049b27c" class="outline-4">
|
||||
<h4 id="org049b27c"><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">{
|
||||
@ -1391,8 +1391,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb6ccb47" class="outline-3">
|
||||
<h3 id="orgb6ccb47"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orge421125" class="outline-3">
|
||||
<h3 id="orge421125"><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.
|
||||
@ -1418,8 +1418,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfe14bc9" class="outline-4">
|
||||
<h4 id="orgfe14bc9"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org2cc7dff" class="outline-4">
|
||||
<h4 id="org2cc7dff"><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;
|
||||
@ -1442,8 +1442,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge39ec9a" class="outline-4">
|
||||
<h4 id="orge39ec9a"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org4e51e03" class="outline-4">
|
||||
<h4 id="org4e51e03"><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">{
|
||||
@ -1492,12 +1492,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf557845" class="outline-3">
|
||||
<h3 id="orgf557845"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-orga3b2bb4" class="outline-3">
|
||||
<h3 id="orga3b2bb4"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf4e6485" class="outline-2">
|
||||
<h2 id="orgf4e6485"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org04cd359" class="outline-2">
|
||||
<h2 id="org04cd359"><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>
|
||||
@ -1572,8 +1572,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3b4f3bb" class="outline-2">
|
||||
<h2 id="org3b4f3bb"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-orgd35a9f5" class="outline-2">
|
||||
<h2 id="orgd35a9f5"><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
|
||||
@ -1597,8 +1597,8 @@ rc = qmckl_trexio_read(context, filename, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6b53da7" class="outline-4">
|
||||
<h4 id="org6b53da7"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-orgb1ae4ba" class="outline-4">
|
||||
<h4 id="orgb1ae4ba"><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>);
|
||||
@ -1616,8 +1616,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8726dca" class="outline-4">
|
||||
<h4 id="org8726dca"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org06436f2" class="outline-4">
|
||||
<h4 id="org06436f2"><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>);
|
||||
@ -1657,8 +1657,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaa87e14" class="outline-4">
|
||||
<h4 id="orgaa87e14"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-orga741954" class="outline-4">
|
||||
<h4 id="orga741954"><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>);
|
||||
@ -1766,8 +1766,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org40481aa" class="outline-4">
|
||||
<h4 id="org40481aa"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org6a25ad7" class="outline-4">
|
||||
<h4 id="org6a25ad7"><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>);
|
||||
@ -1798,7 +1798,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-15 Wed 12:21</p>
|
||||
<p class="date">Created: 2023-11-28 Tue 16:09</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-15 Wed 12:21 -->
|
||||
<!-- 2023-11-28 Tue 16:09 -->
|
||||
<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>
|
||||
@ -324,22 +324,22 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org8f1f051">1. Verificarlo probes</a>
|
||||
<li><a href="#org5d6e9b1">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org4203117">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgb5b4ffe">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org1cdfa34">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgef602a0">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org2e2282a">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org2930163">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orga580f4c">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org03c6037">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org232f98c">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orge5ddd86">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="#org49e9e92">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org252701c">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f1f051" class="outline-2">
|
||||
<h2 id="org8f1f051"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org5d6e9b1" class="outline-2">
|
||||
<h2 id="org5d6e9b1"><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
|
||||
@ -390,8 +390,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org4203117" class="outline-3">
|
||||
<h3 id="org4203117"><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-org2930163" class="outline-3">
|
||||
<h3 id="org2930163"><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: #228b22;">void</span> <span style="color: #0000ff;">qmckl_init_probes</span>();
|
||||
@ -409,8 +409,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb5b4ffe" class="outline-3">
|
||||
<h3 id="orgb5b4ffe"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-orga580f4c" class="outline-3">
|
||||
<h3 id="orga580f4c"><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>
|
||||
@ -445,8 +445,8 @@ if <code>VFC_CI</code> is undefined, return <code>false</code> (no error)
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1cdfa34" class="outline-3">
|
||||
<h3 id="org1cdfa34"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org03c6037" class="outline-3">
|
||||
<h3 id="org03c6037"><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>
|
||||
@ -486,8 +486,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgef602a0" class="outline-3">
|
||||
<h3 id="orgef602a0"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org232f98c" class="outline-3">
|
||||
<h3 id="org232f98c"><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>
|
||||
@ -527,8 +527,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2e2282a" class="outline-3">
|
||||
<h3 id="org2e2282a"><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-orge5ddd86" class="outline-3">
|
||||
<h3 id="orge5ddd86"><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: #228b22;">void</span> <span style="color: #0000ff;">qmckl_dump_probes</span>();
|
||||
@ -547,8 +547,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org49e9e92" class="outline-2">
|
||||
<h2 id="org49e9e92"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org252701c" class="outline-2">
|
||||
<h2 id="org252701c"><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>(
|
||||
@ -672,7 +672,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-15 Wed 12:21</p>
|
||||
<p class="date">Created: 2023-11-28 Tue 16:09</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
Reference in New Issue
Block a user