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<title>QMCkl source code documentation</title>
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/*
|
||||
@licstart The following is the entire license notice for the
|
||||
@ -261,67 +261,67 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org89c71a2">1. Introduction</a>
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||||
<li><a href="#org788dcf2">1. Introduction</a>
|
||||
<ul>
|
||||
<li><a href="#org6e9c835">1.1. Language used</a></li>
|
||||
<li><a href="#org6f39aba">1.2. Source code editing</a></li>
|
||||
<li><a href="#org2667da8">1.3. Writing in Fortran</a></li>
|
||||
<li><a href="#org597f661">1.4. Coding style</a></li>
|
||||
<li><a href="#org0cbf283">1.5. Design of the library</a>
|
||||
<li><a href="#org45357f0">1.1. Language used</a></li>
|
||||
<li><a href="#org859acab">1.2. Source code editing</a></li>
|
||||
<li><a href="#orgf56634d">1.3. Writing in Fortran</a></li>
|
||||
<li><a href="#orgdcf3770">1.4. Coding style</a></li>
|
||||
<li><a href="#orge1e8414">1.5. Design of the library</a>
|
||||
<ul>
|
||||
<li><a href="#org16ac05f">1.5.1. Naming conventions</a></li>
|
||||
<li><a href="#orgb570e71">1.5.2. Application programming interface</a></li>
|
||||
<li><a href="#orgd292387">1.5.3. Global state</a></li>
|
||||
<li><a href="#org094a350">1.5.4. Low-level functions</a></li>
|
||||
<li><a href="#orgf44107e">1.5.5. High-level functions</a></li>
|
||||
<li><a href="#orgfd77ed2">1.5.6. Numerical precision</a></li>
|
||||
<li><a href="#orgd79bd34">1.5.1. Naming conventions</a></li>
|
||||
<li><a href="#org1a1c883">1.5.2. Application programming interface</a></li>
|
||||
<li><a href="#orgda573e2">1.5.3. Global state</a></li>
|
||||
<li><a href="#org60b8278">1.5.4. Low-level functions</a></li>
|
||||
<li><a href="#org64b09d4">1.5.5. High-level functions</a></li>
|
||||
<li><a href="#orgcf539d6">1.5.6. Numerical precision</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3386078">1.6. Algorithms</a></li>
|
||||
<li><a href="#orge9087b6">1.7. Rules for the API</a></li>
|
||||
<li><a href="#org053eeaa">1.6. Algorithms</a></li>
|
||||
<li><a href="#org46c45b7">1.7. Rules for the API</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org10ec344">2. Documentation</a>
|
||||
<li><a href="#orgbfbee16">2. Documentation</a>
|
||||
<ul>
|
||||
<li><a href="#org483186d">2.1. <code>qmckl.h</code> header file</a>
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||||
<li><a href="#org7c45883">2.1. <code>qmckl.h</code> header file</a>
|
||||
<ul>
|
||||
<li><a href="#org5d4abbc">2.1.1. Constants</a></li>
|
||||
<li><a href="#org990754d">2.1.1. Constants</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb572fee">2.2. Memory management</a>
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||||
<li><a href="#org0cd6c1f">2.2. Memory management</a>
|
||||
<ul>
|
||||
<li><a href="#org185dbb5">2.2.1. <code>qmckl_malloc</code></a></li>
|
||||
<li><a href="#org91b32fc">2.2.2. <code>qmckl_free</code></a></li>
|
||||
<li><a href="#org0efc7b5">2.2.1. <code>qmckl_malloc</code></a></li>
|
||||
<li><a href="#orgd034755">2.2.2. <code>qmckl_free</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3daf581">2.3. Context</a>
|
||||
<li><a href="#orga29b490">2.3. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org1a467cc">2.3.1. Context</a></li>
|
||||
<li><a href="#org5afad9e">2.3.2. Basis set</a></li>
|
||||
<li><a href="#org2afd298">2.3.3. Precision</a></li>
|
||||
<li><a href="#org6406aea">2.3.1. Context</a></li>
|
||||
<li><a href="#org4c112e9">2.3.2. Basis set</a></li>
|
||||
<li><a href="#orgcf5fc58">2.3.3. Precision</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org53ec5d1">2.4. Computation of distances</a>
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||||
<li><a href="#orgac4710b">2.4. Computation of distances</a>
|
||||
<ul>
|
||||
<li><a href="#org68cc2f9">2.4.1. Squared distance</a></li>
|
||||
<li><a href="#org593c0a1">2.4.1. Squared distance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7b755f0">2.5. Atomic Orbitals</a>
|
||||
<li><a href="#org60f63fa">2.5. Atomic Orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org82aef4e">2.5.1. Polynomials</a></li>
|
||||
<li><a href="#org12de930">2.5.2. Gaussian basis functions</a></li>
|
||||
<li><a href="#org8775363">2.5.3. <span class="todo TODO">TODO</span> Slater basis functions</a></li>
|
||||
<li><a href="#orgeaad0a9">2.5.1. Polynomials</a></li>
|
||||
<li><a href="#org63ffc6b">2.5.2. Gaussian basis functions</a></li>
|
||||
<li><a href="#org220c96d">2.5.3. <span class="todo TODO">TODO</span> Slater basis functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org990ca0a">3. Acknowledgments</a></li>
|
||||
<li><a href="#orgb37411b">3. Acknowledgments</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org89c71a2" class="outline-2">
|
||||
<h2 id="org89c71a2"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org788dcf2" class="outline-2">
|
||||
<h2 id="org788dcf2"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The ultimate goal of QMCkl is to provide a high-performance
|
||||
@ -348,8 +348,8 @@ compiled.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6e9c835" class="outline-3">
|
||||
<h3 id="org6e9c835"><span class="section-number-3">1.1</span> Language used</h3>
|
||||
<div id="outline-container-org45357f0" class="outline-3">
|
||||
<h3 id="org45357f0"><span class="section-number-3">1.1</span> Language used</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
Fortran is one of the most common languages used by the community,
|
||||
@ -373,8 +373,8 @@ justified.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6f39aba" class="outline-3">
|
||||
<h3 id="org6f39aba"><span class="section-number-3">1.2</span> Source code editing</h3>
|
||||
<div id="outline-container-org859acab" class="outline-3">
|
||||
<h3 id="org859acab"><span class="section-number-3">1.2</span> Source code editing</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Any text editor can be used to edit org-mode files. For a better
|
||||
@ -409,8 +409,8 @@ And pandoc can convert multiple markdown formats into org-mode.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2667da8" class="outline-3">
|
||||
<h3 id="org2667da8"><span class="section-number-3">1.3</span> Writing in Fortran</h3>
|
||||
<div id="outline-container-orgf56634d" class="outline-3">
|
||||
<h3 id="orgf56634d"><span class="section-number-3">1.3</span> Writing in Fortran</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
The Fortran source files should provide a C interface using
|
||||
@ -428,8 +428,8 @@ For more guidelines on using Fortran to generate a C interface, see
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org597f661" class="outline-3">
|
||||
<h3 id="org597f661"><span class="section-number-3">1.4</span> Coding style</h3>
|
||||
<div id="outline-container-orgdcf3770" class="outline-3">
|
||||
<h3 id="orgdcf3770"><span class="section-number-3">1.4</span> Coding style</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
To improve readability, we maintain a consistent coding style in
|
||||
@ -448,8 +448,8 @@ Coding style can be automatically checked with <a href="https://clang.llvm.org/d
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0cbf283" class="outline-3">
|
||||
<h3 id="org0cbf283"><span class="section-number-3">1.5</span> Design of the library</h3>
|
||||
<div id="outline-container-orge1e8414" class="outline-3">
|
||||
<h3 id="orge1e8414"><span class="section-number-3">1.5</span> Design of the library</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
The proposed API should allow the library to:
|
||||
@ -465,8 +465,8 @@ functions (see below).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org16ac05f" class="outline-4">
|
||||
<h4 id="org16ac05f"><span class="section-number-4">1.5.1</span> Naming conventions</h4>
|
||||
<div id="outline-container-orgd79bd34" class="outline-4">
|
||||
<h4 id="orgd79bd34"><span class="section-number-4">1.5.1</span> Naming conventions</h4>
|
||||
<div class="outline-text-4" id="text-1-5-1">
|
||||
<p>
|
||||
Use <code>qmckl_</code> as a prefix for all exported functions and variables.
|
||||
@ -491,8 +491,8 @@ form is allowed.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb570e71" class="outline-4">
|
||||
<h4 id="orgb570e71"><span class="section-number-4">1.5.2</span> Application programming interface</h4>
|
||||
<div id="outline-container-org1a1c883" class="outline-4">
|
||||
<h4 id="org1a1c883"><span class="section-number-4">1.5.2</span> Application programming interface</h4>
|
||||
<div class="outline-text-4" id="text-1-5-2">
|
||||
<p>
|
||||
The application programming interface (API) is designed to be
|
||||
@ -521,8 +521,8 @@ bindings in other languages in other repositories.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd292387" class="outline-4">
|
||||
<h4 id="orgd292387"><span class="section-number-4">1.5.3</span> Global state</h4>
|
||||
<div id="outline-container-orgda573e2" class="outline-4">
|
||||
<h4 id="orgda573e2"><span class="section-number-4">1.5.3</span> Global state</h4>
|
||||
<div class="outline-text-4" id="text-1-5-3">
|
||||
<p>
|
||||
Global variables should be avoided in the library, because it is
|
||||
@ -549,8 +549,8 @@ versions can be destroyed with <code>qmckl_context_destroy</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org094a350" class="outline-4">
|
||||
<h4 id="org094a350"><span class="section-number-4">1.5.4</span> Low-level functions</h4>
|
||||
<div id="outline-container-org60b8278" class="outline-4">
|
||||
<h4 id="org60b8278"><span class="section-number-4">1.5.4</span> Low-level functions</h4>
|
||||
<div class="outline-text-4" id="text-1-5-4">
|
||||
<p>
|
||||
Low-level functions are very simple functions which are leaves of
|
||||
@ -565,8 +565,8 @@ if they need temporary memory it should be provided in input.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf44107e" class="outline-4">
|
||||
<h4 id="orgf44107e"><span class="section-number-4">1.5.5</span> High-level functions</h4>
|
||||
<div id="outline-container-org64b09d4" class="outline-4">
|
||||
<h4 id="org64b09d4"><span class="section-number-4">1.5.5</span> High-level functions</h4>
|
||||
<div class="outline-text-4" id="text-1-5-5">
|
||||
<p>
|
||||
High-level functions are at the top of the function call tree.
|
||||
@ -584,8 +584,8 @@ the <code>context</code> variable.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfd77ed2" class="outline-4">
|
||||
<h4 id="orgfd77ed2"><span class="section-number-4">1.5.6</span> Numerical precision</h4>
|
||||
<div id="outline-container-orgcf539d6" class="outline-4">
|
||||
<h4 id="orgcf539d6"><span class="section-number-4">1.5.6</span> Numerical precision</h4>
|
||||
<div class="outline-text-4" id="text-1-5-6">
|
||||
<p>
|
||||
The number of bits of precision required for a function should be
|
||||
@ -599,8 +599,8 @@ variable.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3386078" class="outline-3">
|
||||
<h3 id="org3386078"><span class="section-number-3">1.6</span> Algorithms</h3>
|
||||
<div id="outline-container-org053eeaa" class="outline-3">
|
||||
<h3 id="org053eeaa"><span class="section-number-3">1.6</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-1-6">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -613,8 +613,8 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge9087b6" class="outline-3">
|
||||
<h3 id="orge9087b6"><span class="section-number-3">1.7</span> Rules for the API</h3>
|
||||
<div id="outline-container-org46c45b7" class="outline-3">
|
||||
<h3 id="org46c45b7"><span class="section-number-3">1.7</span> Rules for the API</h3>
|
||||
<div class="outline-text-3" id="text-1-7">
|
||||
<ul class="org-ul">
|
||||
<li><code>stdint</code> should be used for integers (<code>int32_t</code>, <code>int64_t</code>)</li>
|
||||
@ -626,12 +626,12 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org10ec344" class="outline-2">
|
||||
<h2 id="org10ec344"><span class="section-number-2">2</span> Documentation</h2>
|
||||
<div id="outline-container-orgbfbee16" class="outline-2">
|
||||
<h2 id="orgbfbee16"><span class="section-number-2">2</span> Documentation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org483186d" class="outline-3">
|
||||
<h3 id="org483186d"><span class="section-number-3">2.1</span> <code>qmckl.h</code> header file</h3>
|
||||
<div id="outline-container-org7c45883" class="outline-3">
|
||||
<h3 id="org7c45883"><span class="section-number-3">2.1</span> <code>qmckl.h</code> header file</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
This file produces the <code>qmckl.h</code> header file, which is to be included
|
||||
@ -643,12 +643,12 @@ We also create here the <code>qmckl_f.f90</code> which is the Fortran interface
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5d4abbc" class="outline-4">
|
||||
<h4 id="org5d4abbc"><span class="section-number-4">2.1.1</span> Constants</h4>
|
||||
<div id="outline-container-org990754d" class="outline-4">
|
||||
<h4 id="org990754d"><span class="section-number-4">2.1.1</span> Constants</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
</div>
|
||||
<ol class="org-ol">
|
||||
<li><a id="orgc94d633"></a>Success/failure<br />
|
||||
<li><a id="org56169de"></a>Success/failure<br />
|
||||
<div class="outline-text-5" id="text-2-1-1-1">
|
||||
<p>
|
||||
These are the codes returned by the functions to indicate success
|
||||
@ -673,7 +673,7 @@ or failure. All such functions should have as a return type <code>qmckl_exit_cod
|
||||
</div>
|
||||
</li>
|
||||
|
||||
<li><a id="org2dc37c9"></a>Precision-related constants<br />
|
||||
<li><a id="org4078692"></a>Precision-related constants<br />
|
||||
<div class="outline-text-5" id="text-2-1-1-2">
|
||||
<p>
|
||||
Controlling numerical precision enables optimizations. Here, the
|
||||
@ -697,8 +697,8 @@ range are defined.
|
||||
</ol>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb572fee" class="outline-3">
|
||||
<h3 id="orgb572fee"><span class="section-number-3">2.2</span> Memory management</h3>
|
||||
<div id="outline-container-org0cd6c1f" class="outline-3">
|
||||
<h3 id="org0cd6c1f"><span class="section-number-3">2.2</span> Memory management</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
We override the allocation functions to enable the possibility of
|
||||
@ -714,8 +714,8 @@ optimized libraries to fine-tune the memory allocation.
|
||||
</ul>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org185dbb5" class="outline-4">
|
||||
<h4 id="org185dbb5"><span class="section-number-4">2.2.1</span> <code>qmckl_malloc</code></h4>
|
||||
<div id="outline-container-org0efc7b5" class="outline-4">
|
||||
<h4 id="org0efc7b5"><span class="section-number-4">2.2.1</span> <code>qmckl_malloc</code></h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<p>
|
||||
Memory allocation function, letting the library choose how the
|
||||
@ -740,7 +740,7 @@ memory will be allocated, and a pointer is returned to the user.
|
||||
</div>
|
||||
|
||||
<ol class="org-ol">
|
||||
<li><a id="org53d05e5"></a>Source<br />
|
||||
<li><a id="orge695179"></a>Source<br />
|
||||
<div class="outline-text-5" id="text-2-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C"><span style="color: #228b22;">void</span>* <span style="color: #0000ff;">qmckl_malloc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">ctx</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">size_t</span> <span style="color: #a0522d;">size</span>) {
|
||||
@ -758,8 +758,8 @@ memory will be allocated, and a pointer is returned to the user.
|
||||
</ol>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org91b32fc" class="outline-4">
|
||||
<h4 id="org91b32fc"><span class="section-number-4">2.2.2</span> <code>qmckl_free</code></h4>
|
||||
<div id="outline-container-orgd034755" class="outline-4">
|
||||
<h4 id="orgd034755"><span class="section-number-4">2.2.2</span> <code>qmckl_free</code></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;">void</span> <span style="color: #0000ff;">qmckl_free</span>(<span style="color: #228b22;">void</span> *<span style="color: #a0522d;">ptr</span>);
|
||||
@ -777,7 +777,7 @@ memory will be allocated, and a pointer is returned to the user.
|
||||
</div>
|
||||
</div>
|
||||
<ol class="org-ol">
|
||||
<li><a id="org2c1c015"></a>Source<br />
|
||||
<li><a id="org81e882d"></a>Source<br />
|
||||
<div class="outline-text-5" id="text-2-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C"><span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_free</span>(<span style="color: #228b22;">void</span> *<span style="color: #a0522d;">ptr</span>) {
|
||||
@ -790,8 +790,8 @@ memory will be allocated, and a pointer is returned to the user.
|
||||
</ol>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org3daf581" class="outline-3">
|
||||
<h3 id="org3daf581"><span class="section-number-3">2.3</span> Context</h3>
|
||||
<div id="outline-container-orga29b490" class="outline-3">
|
||||
<h3 id="orga29b490"><span class="section-number-3">2.3</span> Context</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
This file is written in C because it is more natural to express the
|
||||
@ -807,8 +807,8 @@ context in C than in Fortran.
|
||||
</ul>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1a467cc" class="outline-4">
|
||||
<h4 id="org1a467cc"><span class="section-number-4">2.3.1</span> Context</h4>
|
||||
<div id="outline-container-org6406aea" class="outline-4">
|
||||
<h4 id="org6406aea"><span class="section-number-4">2.3.1</span> Context</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<p>
|
||||
The context variable is a handle for the state of the library, and
|
||||
@ -826,7 +826,7 @@ A value of 0 for the context is equivalent to a <code>NULL</code> pointer.
|
||||
</div>
|
||||
|
||||
<ol class="org-ol">
|
||||
<li><a id="orgd332529"></a>Basis set data structure<br />
|
||||
<li><a id="org6233300"></a>Basis set data structure<br />
|
||||
<div class="outline-text-5" id="text-2-3-1-1">
|
||||
<p>
|
||||
Data structure for the info related to the atomic orbitals
|
||||
@ -852,7 +852,7 @@ basis set.
|
||||
</div>
|
||||
</li>
|
||||
|
||||
<li><a id="org93e8fb2"></a>Source<br />
|
||||
<li><a id="org7069b2f"></a>Source<br />
|
||||
<div class="outline-text-5" id="text-2-3-1-2">
|
||||
<p>
|
||||
The tag is used internally to check if the memory domain pointed
|
||||
@ -885,7 +885,7 @@ by a pointer is a valid context.
|
||||
</div>
|
||||
</li>
|
||||
|
||||
<li><a id="orgd0442c8"></a><code>qmckl_context_check</code><br />
|
||||
<li><a id="orgcc9aaab"></a><code>qmckl_context_check</code><br />
|
||||
<div class="outline-text-5" id="text-2-3-1-3">
|
||||
<p>
|
||||
Checks if the domain pointed by the pointer is a valid context.
|
||||
@ -900,7 +900,7 @@ otherwise.
|
||||
</div>
|
||||
|
||||
<ol class="org-ol">
|
||||
<li><a id="org82558a9"></a>Source<br />
|
||||
<li><a id="org17bb333"></a>Source<br />
|
||||
<div class="outline-text-6" id="text-2-3-1-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C"><span style="color: #228b22;">qmckl_context</span> <span style="color: #0000ff;">qmckl_context_check</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>) {
|
||||
@ -920,7 +920,7 @@ otherwise.
|
||||
</ol>
|
||||
</li>
|
||||
|
||||
<li><a id="orgde0c58f"></a><code>qmckl_context_create</code><br />
|
||||
<li><a id="orgf182e47"></a><code>qmckl_context_create</code><br />
|
||||
<div class="outline-text-5" id="text-2-3-1-4">
|
||||
<p>
|
||||
To create a new context, use <code>qmckl_context_create()</code>.
|
||||
@ -939,7 +939,7 @@ Returns 0 upon failure to allocate the internal data structure
|
||||
</div>
|
||||
|
||||
<ol class="org-ol">
|
||||
<li><a id="orgb50672e"></a>Source<br />
|
||||
<li><a id="org33c55c4"></a>Source<br />
|
||||
<div class="outline-text-6" id="text-2-3-1-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C"><span style="color: #228b22;">qmckl_context</span> <span style="color: #0000ff;">qmckl_context_create</span>() {
|
||||
@ -963,7 +963,7 @@ Returns 0 upon failure to allocate the internal data structure
|
||||
</div>
|
||||
</li>
|
||||
|
||||
<li><a id="orgca8ece2"></a>Fortran interface<br />
|
||||
<li><a id="org39e2434"></a>Fortran interface<br />
|
||||
<div class="outline-text-6" id="text-2-3-1-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -978,7 +978,7 @@ Returns 0 upon failure to allocate the internal data structure
|
||||
</ol>
|
||||
</li>
|
||||
|
||||
<li><a id="org036f472"></a><code>qmckl_context_copy</code><br />
|
||||
<li><a id="org8f5559d"></a><code>qmckl_context_copy</code><br />
|
||||
<div class="outline-text-5" id="text-2-3-1-5">
|
||||
<p>
|
||||
This function makes a shallow copy of the current context.
|
||||
@ -999,7 +999,7 @@ for the new context
|
||||
</div>
|
||||
|
||||
<ol class="org-ol">
|
||||
<li><a id="org06a748e"></a>Source<br />
|
||||
<li><a id="orgbafe4c7"></a>Source<br />
|
||||
<div class="outline-text-6" id="text-2-3-1-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C"><span style="color: #228b22;">qmckl_context</span> <span style="color: #0000ff;">qmckl_context_copy</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>) {
|
||||
@ -1032,7 +1032,7 @@ for the new context
|
||||
</div>
|
||||
</li>
|
||||
|
||||
<li><a id="orgd72da30"></a>Fortran interface<br />
|
||||
<li><a id="org111a1de"></a>Fortran interface<br />
|
||||
<div class="outline-text-6" id="text-2-3-1-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1048,7 +1048,7 @@ for the new context
|
||||
</ol>
|
||||
</li>
|
||||
|
||||
<li><a id="org3f5f105"></a><code>qmckl_context_previous</code><br />
|
||||
<li><a id="orgd8db9c4"></a><code>qmckl_context_previous</code><br />
|
||||
<div class="outline-text-5" id="text-2-3-1-6">
|
||||
<p>
|
||||
Returns the previous context
|
||||
@ -1068,7 +1068,7 @@ Returns 0 for the 0-valued context
|
||||
</div>
|
||||
|
||||
<ol class="org-ol">
|
||||
<li><a id="org8fed5b9"></a>Source<br />
|
||||
<li><a id="org14a3308"></a>Source<br />
|
||||
<div class="outline-text-6" id="text-2-3-1-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C"><span style="color: #228b22;">qmckl_context</span> <span style="color: #0000ff;">qmckl_context_previous</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>) {
|
||||
@ -1086,7 +1086,7 @@ Returns 0 for the 0-valued context
|
||||
</div>
|
||||
</li>
|
||||
|
||||
<li><a id="org307cbe1"></a>Fortran interface<br />
|
||||
<li><a id="orgb92aa3d"></a>Fortran interface<br />
|
||||
<div class="outline-text-6" id="text-2-3-1-6-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1102,7 +1102,7 @@ Returns 0 for the 0-valued context
|
||||
</ol>
|
||||
</li>
|
||||
|
||||
<li><a id="org2472e72"></a><code>qmckl_context_destroy</code><br />
|
||||
<li><a id="org0453d63"></a><code>qmckl_context_destroy</code><br />
|
||||
<div class="outline-text-5" id="text-2-3-1-7">
|
||||
<p>
|
||||
Destroys the current context, leaving the ancestors untouched.
|
||||
@ -1121,7 +1121,7 @@ Destroys the current context, leaving the ancestors untouched.
|
||||
</div>
|
||||
|
||||
<ol class="org-ol">
|
||||
<li><a id="org69b84f6"></a>Source<br />
|
||||
<li><a id="orgb0537f0"></a>Source<br />
|
||||
<div class="outline-text-6" id="text-2-3-1-7-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_context_destroy</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>) {
|
||||
@ -1141,7 +1141,7 @@ Destroys the current context, leaving the ancestors untouched.
|
||||
</div>
|
||||
</li>
|
||||
|
||||
<li><a id="org613278e"></a>Fortran interface<br />
|
||||
<li><a id="orgd9409d5"></a>Fortran interface<br />
|
||||
<div class="outline-text-6" id="text-2-3-1-7-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1159,8 +1159,8 @@ Destroys the current context, leaving the ancestors untouched.
|
||||
</ol>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5afad9e" class="outline-4">
|
||||
<h4 id="org5afad9e"><span class="section-number-4">2.3.2</span> Basis set</h4>
|
||||
<div id="outline-container-org4c112e9" class="outline-4">
|
||||
<h4 id="org4c112e9"><span class="section-number-4">2.3.2</span> Basis set</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<p>
|
||||
For H<sub>2</sub> with the following basis set,
|
||||
@ -1208,7 +1208,7 @@ COEFFICIENT = [ 0.006068, 0.045308, 0.202822, 0.503903, 0.383421,
|
||||
</div>
|
||||
|
||||
<ol class="org-ol">
|
||||
<li><a id="org4b8a477"></a><code>qmckl_context_update_ao_basis</code><br />
|
||||
<li><a id="org51e3725"></a><code>qmckl_context_update_ao_basis</code><br />
|
||||
<div class="outline-text-5" id="text-2-3-2-1">
|
||||
<p>
|
||||
Updates the data describing the AO basis set into the context.
|
||||
@ -1288,7 +1288,7 @@ Updates the data describing the AO basis set into the context.
|
||||
</div>
|
||||
|
||||
<ol class="org-ol">
|
||||
<li><a id="org1e4193c"></a>Source<br />
|
||||
<li><a id="org1697fc1"></a>Source<br />
|
||||
<div class="outline-text-6" id="text-2-3-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1407,7 +1407,7 @@ Updates the data describing the AO basis set into the context.
|
||||
</div>
|
||||
</li>
|
||||
|
||||
<li><a id="org49e6d76"></a>Fortran interface<br />
|
||||
<li><a id="orge1ee807"></a>Fortran interface<br />
|
||||
<div class="outline-text-6" id="text-2-3-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1433,11 +1433,11 @@ Updates the data describing the AO basis set into the context.
|
||||
</div>
|
||||
</li>
|
||||
|
||||
<li><a id="org41e50c8"></a><span class="todo TODO">TODO</span> Test<br /></li>
|
||||
<li><a id="orgd0b4c9a"></a><span class="todo TODO">TODO</span> Test<br /></li>
|
||||
</ol>
|
||||
</li>
|
||||
|
||||
<li><a id="orgd3a74b5"></a><code>qmckl_context_set_ao_basis</code><br />
|
||||
<li><a id="org0b30925"></a><code>qmckl_context_set_ao_basis</code><br />
|
||||
<div class="outline-text-5" id="text-2-3-2-2">
|
||||
<p>
|
||||
Sets the data describing the AO basis set into the context.
|
||||
@ -1517,7 +1517,7 @@ Sets the data describing the AO basis set into the context.
|
||||
</div>
|
||||
|
||||
<ol class="org-ol">
|
||||
<li><a id="org917e154"></a>Source<br />
|
||||
<li><a id="org66f35e1"></a>Source<br />
|
||||
<div class="outline-text-6" id="text-2-3-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C"><span style="color: #228b22;">qmckl_context</span>
|
||||
@ -1546,7 +1546,7 @@ Sets the data describing the AO basis set into the context.
|
||||
</div>
|
||||
</li>
|
||||
|
||||
<li><a id="org1db5265"></a>Fortran interface<br />
|
||||
<li><a id="orgf26671c"></a>Fortran interface<br />
|
||||
<div class="outline-text-6" id="text-2-3-2-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1572,14 +1572,14 @@ Sets the data describing the AO basis set into the context.
|
||||
</div>
|
||||
</li>
|
||||
|
||||
<li><a id="orgd3c3390"></a><span class="todo TODO">TODO</span> Test<br /></li>
|
||||
<li><a id="org363ede6"></a><span class="todo TODO">TODO</span> Test<br /></li>
|
||||
</ol>
|
||||
</li>
|
||||
</ol>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2afd298" class="outline-4">
|
||||
<h4 id="org2afd298"><span class="section-number-4">2.3.3</span> Precision</h4>
|
||||
<div id="outline-container-orgcf5fc58" class="outline-4">
|
||||
<h4 id="orgcf5fc58"><span class="section-number-4">2.3.3</span> Precision</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<p>
|
||||
The following functions set and get the expected required
|
||||
@ -1596,7 +1596,7 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</div>
|
||||
|
||||
<ol class="org-ol">
|
||||
<li><a id="orgd61e14a"></a><code>qmckl_context_update_precision</code><br />
|
||||
<li><a id="org461ae62"></a><code>qmckl_context_update_precision</code><br />
|
||||
<div class="outline-text-5" id="text-2-3-3-1">
|
||||
<p>
|
||||
Modifies the parameter for the numerical precision in a given context.
|
||||
@ -1608,7 +1608,7 @@ Modifies the parameter for the numerical precision in a given context.
|
||||
</div>
|
||||
|
||||
<ol class="org-ol">
|
||||
<li><a id="org215de91"></a>Source<br />
|
||||
<li><a id="org7900fa9"></a>Source<br />
|
||||
<div class="outline-text-6" id="text-2-3-3-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_context_update_precision</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>) {
|
||||
@ -1627,7 +1627,7 @@ Modifies the parameter for the numerical precision in a given context.
|
||||
</div>
|
||||
</li>
|
||||
|
||||
<li><a id="orgdb2f177"></a>Fortran interface<br />
|
||||
<li><a id="org2a32e41"></a>Fortran interface<br />
|
||||
<div class="outline-text-6" id="text-2-3-3-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1643,7 +1643,7 @@ Modifies the parameter for the numerical precision in a given context.
|
||||
</li>
|
||||
</ol>
|
||||
</li>
|
||||
<li><a id="org4f17fd8"></a><code>qmckl_context_update_range</code><br />
|
||||
<li><a id="orgc9ce7cd"></a><code>qmckl_context_update_range</code><br />
|
||||
<div class="outline-text-5" id="text-2-3-3-2">
|
||||
<p>
|
||||
Modifies the parameter for the numerical range in a given context.
|
||||
@ -1655,7 +1655,7 @@ Modifies the parameter for the numerical range in a given context.
|
||||
</div>
|
||||
|
||||
<ol class="org-ol">
|
||||
<li><a id="org6debba3"></a>Source<br />
|
||||
<li><a id="orgeb8236f"></a>Source<br />
|
||||
<div class="outline-text-6" id="text-2-3-3-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_context_update_range</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;">range</span>) {
|
||||
@ -1674,7 +1674,7 @@ Modifies the parameter for the numerical range in a given context.
|
||||
</div>
|
||||
</li>
|
||||
|
||||
<li><a id="orgd0c2773"></a>Fortran interface<br />
|
||||
<li><a id="org468b02d"></a>Fortran interface<br />
|
||||
<div class="outline-text-6" id="text-2-3-3-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1690,7 +1690,7 @@ Modifies the parameter for the numerical range in a given context.
|
||||
</li>
|
||||
</ol>
|
||||
</li>
|
||||
<li><a id="orgdbf8569"></a><code>qmckl_context_set_precision</code><br />
|
||||
<li><a id="orgb15c1bb"></a><code>qmckl_context_set_precision</code><br />
|
||||
<div class="outline-text-5" id="text-2-3-3-3">
|
||||
<p>
|
||||
Returns a copy of the context with a different precision parameter.
|
||||
@ -1702,7 +1702,7 @@ Returns a copy of the context with a different precision parameter.
|
||||
</div>
|
||||
|
||||
<ol class="org-ol">
|
||||
<li><a id="org90ecf96"></a>Source<br />
|
||||
<li><a id="org6319507"></a>Source<br />
|
||||
<div class="outline-text-6" id="text-2-3-3-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C"><span style="color: #228b22;">qmckl_context</span> <span style="color: #0000ff;">qmckl_context_set_precision</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>) {
|
||||
@ -1718,7 +1718,7 @@ Returns a copy of the context with a different precision parameter.
|
||||
</div>
|
||||
</li>
|
||||
|
||||
<li><a id="org6284eb6"></a>Fortran interface<br />
|
||||
<li><a id="org0e3b5e2"></a>Fortran interface<br />
|
||||
<div class="outline-text-6" id="text-2-3-3-3-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1734,7 +1734,7 @@ Returns a copy of the context with a different precision parameter.
|
||||
</li>
|
||||
</ol>
|
||||
</li>
|
||||
<li><a id="org924020d"></a><code>qmckl_context_set_range</code><br />
|
||||
<li><a id="org6205d22"></a><code>qmckl_context_set_range</code><br />
|
||||
<div class="outline-text-5" id="text-2-3-3-4">
|
||||
<p>
|
||||
Returns a copy of the context with a different precision parameter.
|
||||
@ -1746,7 +1746,7 @@ Returns a copy of the context with a different precision parameter.
|
||||
</div>
|
||||
|
||||
<ol class="org-ol">
|
||||
<li><a id="orgb7672a6"></a>Source<br />
|
||||
<li><a id="orgd31b1cd"></a>Source<br />
|
||||
<div class="outline-text-6" id="text-2-3-3-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C"><span style="color: #228b22;">qmckl_context</span> <span style="color: #0000ff;">qmckl_context_set_range</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;">range</span>) {
|
||||
@ -1762,7 +1762,7 @@ Returns a copy of the context with a different precision parameter.
|
||||
</div>
|
||||
</li>
|
||||
|
||||
<li><a id="orga64d6a2"></a>Fortran interface<br />
|
||||
<li><a id="org8ab200b"></a>Fortran interface<br />
|
||||
<div class="outline-text-6" id="text-2-3-3-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1779,7 +1779,7 @@ Returns a copy of the context with a different precision parameter.
|
||||
</ol>
|
||||
</li>
|
||||
|
||||
<li><a id="org56211a4"></a><code>qmckl_context_get_precision</code><br />
|
||||
<li><a id="orgc571801"></a><code>qmckl_context_get_precision</code><br />
|
||||
<div class="outline-text-5" id="text-2-3-3-5">
|
||||
<p>
|
||||
Returns the value of the numerical precision in the context
|
||||
@ -1791,7 +1791,7 @@ Returns the value of the numerical precision in the context
|
||||
</div>
|
||||
|
||||
<ol class="org-ol">
|
||||
<li><a id="org6ea459c"></a>Source<br />
|
||||
<li><a id="org72764fb"></a>Source<br />
|
||||
<div class="outline-text-6" id="text-2-3-3-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C"><span style="color: #228b22;">int</span> <span style="color: #0000ff;">qmckl_context_get_precision</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>) {
|
||||
@ -1803,7 +1803,7 @@ Returns the value of the numerical precision in the context
|
||||
</div>
|
||||
</li>
|
||||
|
||||
<li><a id="orgc44c5cb"></a>Fortran interface<br />
|
||||
<li><a id="org08d4ea0"></a>Fortran interface<br />
|
||||
<div class="outline-text-6" id="text-2-3-3-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1818,7 +1818,7 @@ Returns the value of the numerical precision in the context
|
||||
</li>
|
||||
</ol>
|
||||
</li>
|
||||
<li><a id="org86a4f9f"></a><code>qmckl_context_get_range</code><br />
|
||||
<li><a id="orgeaabc1d"></a><code>qmckl_context_get_range</code><br />
|
||||
<div class="outline-text-5" id="text-2-3-3-6">
|
||||
<p>
|
||||
Returns the value of the numerical range in the context
|
||||
@ -1830,7 +1830,7 @@ Returns the value of the numerical range in the context
|
||||
</div>
|
||||
|
||||
<ol class="org-ol">
|
||||
<li><a id="orgb5c79a6"></a>Source<br />
|
||||
<li><a id="org04185bc"></a>Source<br />
|
||||
<div class="outline-text-6" id="text-2-3-3-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C"><span style="color: #228b22;">int</span> <span style="color: #0000ff;">qmckl_context_get_range</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>) {
|
||||
@ -1842,7 +1842,7 @@ Returns the value of the numerical range in the context
|
||||
</div>
|
||||
</li>
|
||||
|
||||
<li><a id="org23b54fc"></a>Fortran interface<br />
|
||||
<li><a id="org1a2d559"></a>Fortran interface<br />
|
||||
<div class="outline-text-6" id="text-2-3-3-6-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1858,7 +1858,7 @@ Returns the value of the numerical range in the context
|
||||
</ol>
|
||||
</li>
|
||||
|
||||
<li><a id="org13a99ad"></a><code>qmckl_context_get_epsilon</code><br />
|
||||
<li><a id="orgb5f92d9"></a><code>qmckl_context_get_epsilon</code><br />
|
||||
<div class="outline-text-5" id="text-2-3-3-7">
|
||||
<p>
|
||||
Returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision
|
||||
@ -1870,7 +1870,7 @@ Returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision
|
||||
</div>
|
||||
|
||||
<ol class="org-ol">
|
||||
<li><a id="orgf13fa4e"></a>Source<br />
|
||||
<li><a id="org8842eea"></a>Source<br />
|
||||
<div class="outline-text-6" id="text-2-3-3-7-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C"><span style="color: #228b22;">double</span> <span style="color: #0000ff;">qmckl_context_get_epsilon</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>) {
|
||||
@ -1882,7 +1882,7 @@ Returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision
|
||||
</div>
|
||||
</li>
|
||||
|
||||
<li><a id="orga4b6a55"></a>Fortran interface<br />
|
||||
<li><a id="org6781acb"></a>Fortran interface<br />
|
||||
<div class="outline-text-6" id="text-2-3-3-7-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1900,8 +1900,8 @@ Returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision
|
||||
</ol>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org53ec5d1" class="outline-3">
|
||||
<h3 id="org53ec5d1"><span class="section-number-3">2.4</span> Computation of distances</h3>
|
||||
<div id="outline-container-orgac4710b" class="outline-3">
|
||||
<h3 id="orgac4710b"><span class="section-number-3">2.4</span> Computation of distances</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
Function for the computation of distances between particles.
|
||||
@ -1917,12 +1917,12 @@ Function for the computation of distances between particles.
|
||||
</ul>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org68cc2f9" class="outline-4">
|
||||
<h4 id="org68cc2f9"><span class="section-number-4">2.4.1</span> Squared distance</h4>
|
||||
<div id="outline-container-org593c0a1" class="outline-4">
|
||||
<h4 id="org593c0a1"><span class="section-number-4">2.4.1</span> Squared distance</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
</div>
|
||||
<ol class="org-ol">
|
||||
<li><a id="org9c4a3b2"></a><code>qmckl_distance_sq</code><br />
|
||||
<li><a id="org54a24bf"></a><code>qmckl_distance_sq</code><br />
|
||||
<div class="outline-text-5" id="text-2-4-1-1">
|
||||
<p>
|
||||
Computes the matrix of the squared distances between all pairs of
|
||||
@ -1934,7 +1934,7 @@ points in two sets, one point within each set:
|
||||
</div>
|
||||
|
||||
<ol class="org-ol">
|
||||
<li><a id="org78893f7"></a>Arguments<br />
|
||||
<li><a id="org56ce477"></a>Arguments<br />
|
||||
<div class="outline-text-6" id="text-2-4-1-1-1">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -2017,7 +2017,7 @@ points in two sets, one point within each set:
|
||||
</div>
|
||||
</li>
|
||||
|
||||
<li><a id="orgadd1ede"></a>Requirements<br />
|
||||
<li><a id="org3b6c283"></a>Requirements<br />
|
||||
<div class="outline-text-6" id="text-2-4-1-1-2">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not 0</li>
|
||||
@ -2035,7 +2035,7 @@ points in two sets, one point within each set:
|
||||
</div>
|
||||
</li>
|
||||
|
||||
<li><a id="orgad95a4c"></a>Performance<br />
|
||||
<li><a id="org9137702"></a>Performance<br />
|
||||
<div class="outline-text-6" id="text-2-4-1-1-3">
|
||||
<p>
|
||||
This function might be more efficient when <code>A</code> and <code>B</code> are
|
||||
@ -2054,7 +2054,7 @@ transposed.
|
||||
</div>
|
||||
</li>
|
||||
|
||||
<li><a id="org5abf00f"></a>Source<br />
|
||||
<li><a id="org855b189"></a>Source<br />
|
||||
<div class="outline-text-6" id="text-2-4-1-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_distance_sq_f</span><span style="color: #000000; background-color: #ffffff;">(context, transa, transb, m, n, A, LDA, B, LDB, C, LDC) result(info)</span>
|
||||
@ -2190,8 +2190,8 @@ transposed.
|
||||
</ol>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org7b755f0" class="outline-3">
|
||||
<h3 id="org7b755f0"><span class="section-number-3">2.5</span> Atomic Orbitals</h3>
|
||||
<div id="outline-container-org60f63fa" class="outline-3">
|
||||
<h3 id="org60f63fa"><span class="section-number-3">2.5</span> Atomic Orbitals</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
<p>
|
||||
This files contains all the routines for the computation of the
|
||||
@ -2208,8 +2208,8 @@ values, gradients and Laplacian of the atomic basis functions.
|
||||
</ul>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org82aef4e" class="outline-4">
|
||||
<h4 id="org82aef4e"><span class="section-number-4">2.5.1</span> Polynomials</h4>
|
||||
<div id="outline-container-orgeaad0a9" class="outline-4">
|
||||
<h4 id="orgeaad0a9"><span class="section-number-4">2.5.1</span> Polynomials</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<p>
|
||||
\[
|
||||
@ -2236,7 +2236,7 @@ values, gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
|
||||
<ol class="org-ol">
|
||||
<li><a id="org06ced00"></a><code>qmckl_ao_power</code><br />
|
||||
<li><a id="org1098576"></a><code>qmckl_ao_power</code><br />
|
||||
<div class="outline-text-5" id="text-2-5-1-1">
|
||||
<p>
|
||||
Computes all the powers of the <code>n</code> input data up to the given
|
||||
@ -2249,7 +2249,7 @@ maximum value given in input for each of the \(n\) points:
|
||||
</div>
|
||||
|
||||
<ol class="org-ol">
|
||||
<li><a id="orgca28696"></a>Arguments<br />
|
||||
<li><a id="orge934aba"></a>Arguments<br />
|
||||
<div class="outline-text-6" id="text-2-5-1-1-1">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -2302,7 +2302,7 @@ maximum value given in input for each of the \(n\) points:
|
||||
</div>
|
||||
</li>
|
||||
|
||||
<li><a id="org6466e91"></a>Requirements<br />
|
||||
<li><a id="org4d46a5b"></a>Requirements<br />
|
||||
<div class="outline-text-6" id="text-2-5-1-1-2">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not 0</li>
|
||||
@ -2315,7 +2315,7 @@ maximum value given in input for each of the \(n\) points:
|
||||
</div>
|
||||
</li>
|
||||
|
||||
<li><a id="orga20c152"></a>Header<br />
|
||||
<li><a id="org9ee35d1"></a>Header<br />
|
||||
<div class="outline-text-6" id="text-2-5-1-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_ao_power</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -2327,7 +2327,7 @@ maximum value given in input for each of the \(n\) points:
|
||||
</div>
|
||||
</li>
|
||||
|
||||
<li><a id="orgb35cad1"></a>Source<br />
|
||||
<li><a id="org15f438f"></a>Source<br />
|
||||
<div class="outline-text-6" id="text-2-5-1-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_ao_power_f</span><span style="color: #000000; background-color: #ffffff;">(context, n, X, LMAX, P, ldp) result(info)</span>
|
||||
@ -2369,7 +2369,7 @@ maximum value given in input for each of the \(n\) points:
|
||||
</li>
|
||||
|
||||
|
||||
<li><a id="org727d729"></a><code>qmckl_ao_polynomial_vgl</code><br />
|
||||
<li><a id="org94a5bad"></a><code>qmckl_ao_polynomial_vgl</code><br />
|
||||
<div class="outline-text-5" id="text-2-5-1-2">
|
||||
<p>
|
||||
Computes the values, gradients and Laplacians at a given point of
|
||||
@ -2378,7 +2378,7 @@ all polynomials with an angular momentum up to <code>lmax</code>.
|
||||
</div>
|
||||
|
||||
<ol class="org-ol">
|
||||
<li><a id="org10e3989"></a>Arguments<br />
|
||||
<li><a id="org676082a"></a>Arguments<br />
|
||||
<div class="outline-text-6" id="text-2-5-1-2-1">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -2449,7 +2449,7 @@ all polynomials with an angular momentum up to <code>lmax</code>.
|
||||
</div>
|
||||
</li>
|
||||
|
||||
<li><a id="orgd19d851"></a>Requirements<br />
|
||||
<li><a id="orgfb70a3b"></a>Requirements<br />
|
||||
<div class="outline-text-6" id="text-2-5-1-2-2">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not 0</li>
|
||||
@ -2474,7 +2474,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</li>
|
||||
|
||||
<li><a id="orgb2b2dda"></a>Error codes<br />
|
||||
<li><a id="org494148f"></a>Error codes<br />
|
||||
<div class="outline-text-6" id="text-2-5-1-2-3">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -2509,7 +2509,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</li>
|
||||
|
||||
<li><a id="org248a46d"></a>Header<br />
|
||||
<li><a id="org56f74f8"></a>Header<br />
|
||||
<div class="outline-text-6" id="text-2-5-1-2-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_ao_polynomial_vgl</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -2522,7 +2522,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</li>
|
||||
|
||||
<li><a id="org710ae9b"></a>Source<br />
|
||||
<li><a id="org4f292a0"></a>Source<br />
|
||||
<div class="outline-text-6" id="text-2-5-1-2-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_ao_polynomial_vgl_f</span><span style="color: #000000; background-color: #ffffff;">(context, X, R, lmax, n, L, ldl, VGL, ldv) result(info)</span>
|
||||
@ -2660,12 +2660,12 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</ol>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org12de930" class="outline-4">
|
||||
<h4 id="org12de930"><span class="section-number-4">2.5.2</span> Gaussian basis functions</h4>
|
||||
<div id="outline-container-org63ffc6b" class="outline-4">
|
||||
<h4 id="org63ffc6b"><span class="section-number-4">2.5.2</span> Gaussian basis functions</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
</div>
|
||||
<ol class="org-ol">
|
||||
<li><a id="org8ea82e3"></a><code>qmckl_ao_gaussian_vgl</code><br />
|
||||
<li><a id="org7cb90c1"></a><code>qmckl_ao_gaussian_vgl</code><br />
|
||||
<div class="outline-text-5" id="text-2-5-2-1">
|
||||
<p>
|
||||
Computes the values, gradients and Laplacians at a given point of
|
||||
@ -2682,7 +2682,7 @@ Computes the values, gradients and Laplacians at a given point of
|
||||
</div>
|
||||
|
||||
<ol class="org-ol">
|
||||
<li><a id="orgac75527"></a>Arguments<br />
|
||||
<li><a id="orgd5c2ac4"></a>Arguments<br />
|
||||
<div class="outline-text-6" id="text-2-5-2-1-1">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -2741,7 +2741,7 @@ Computes the values, gradients and Laplacians at a given point of
|
||||
</div>
|
||||
</li>
|
||||
|
||||
<li><a id="orgd0b7799"></a>Requirements<br />
|
||||
<li><a id="org80076c6"></a>Requirements<br />
|
||||
<div class="outline-text-6" id="text-2-5-2-1-2">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not 0</li>
|
||||
@ -2756,7 +2756,7 @@ Computes the values, gradients and Laplacians at a given point of
|
||||
</div>
|
||||
</li>
|
||||
|
||||
<li><a id="orgc5368e0"></a>Header<br />
|
||||
<li><a id="org0ab4665"></a>Header<br />
|
||||
<div class="outline-text-6" id="text-2-5-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_ao_gaussian_vgl</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -2768,7 +2768,7 @@ Computes the values, gradients and Laplacians at a given point of
|
||||
</div>
|
||||
</li>
|
||||
|
||||
<li><a id="orgd14c1d8"></a>Source<br />
|
||||
<li><a id="org21ef086"></a>Source<br />
|
||||
<div class="outline-text-6" id="text-2-5-2-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_ao_gaussian_vgl_f</span><span style="color: #000000; background-color: #ffffff;">(context, X, R, n, A, VGL, ldv) result(info)</span>
|
||||
@ -2840,13 +2840,13 @@ Computes the values, gradients and Laplacians at a given point of
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org8775363" class="outline-4">
|
||||
<h4 id="org8775363"><span class="section-number-4">2.5.3</span> <span class="todo TODO">TODO</span> Slater basis functions</h4>
|
||||
<div id="outline-container-org220c96d" class="outline-4">
|
||||
<h4 id="org220c96d"><span class="section-number-4">2.5.3</span> <span class="todo TODO">TODO</span> Slater basis functions</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org990ca0a" class="outline-2">
|
||||
<h2 id="org990ca0a"><span class="section-number-2">3</span> Acknowledgments</h2>
|
||||
<div id="outline-container-orgb37411b" class="outline-2">
|
||||
<h2 id="orgb37411b"><span class="section-number-2">3</span> Acknowledgments</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
<img src="https://trex-coe.eu/sites/default/files/inline-images/euflag.jpg" alt="euflag.jpg" />
|
||||
@ -2856,7 +2856,7 @@ Computes the values, gradients and Laplacians at a given point of
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2020-11-14 Sat 17:49</p>
|
||||
<p class="date">Created: 2020-11-25 Wed 17:44</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