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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2020-12-03 Thu 18:00 -->
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<!-- 2020-12-24 Thu 16:49 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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@ -261,67 +261,67 @@ for the JavaScript code in this tag.
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<h2>Table of Contents</h2>
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||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org335b8ad">1. Introduction</a>
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||||
<li><a href="#org1a11f07">1. Introduction</a>
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||||
<ul>
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||||
<li><a href="#org975c069">1.1. Language used</a></li>
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||||
<li><a href="#orgd9a3d74">1.2. Source code editing</a></li>
|
||||
<li><a href="#org7fa05fe">1.3. Writing in Fortran</a></li>
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||||
<li><a href="#org1b3441f">1.4. Coding style</a></li>
|
||||
<li><a href="#org37ab598">1.5. Design of the library</a>
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||||
<li><a href="#orgaa95527">1.1. Language used</a></li>
|
||||
<li><a href="#orgec065a0">1.2. Source code editing</a></li>
|
||||
<li><a href="#org6674200">1.3. Writing in Fortran</a></li>
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||||
<li><a href="#org747ffe6">1.4. Coding style</a></li>
|
||||
<li><a href="#org95ae3a4">1.5. Design of the library</a>
|
||||
<ul>
|
||||
<li><a href="#org040bea0">1.5.1. Naming conventions</a></li>
|
||||
<li><a href="#orgd24dcc0">1.5.2. Application programming interface</a></li>
|
||||
<li><a href="#org4fbc31d">1.5.3. Global state</a></li>
|
||||
<li><a href="#orgb33c82b">1.5.4. Low-level functions</a></li>
|
||||
<li><a href="#org7636c25">1.5.5. High-level functions</a></li>
|
||||
<li><a href="#org503220e">1.5.6. Numerical precision</a></li>
|
||||
<li><a href="#org3d63fe7">1.5.1. Naming conventions</a></li>
|
||||
<li><a href="#org09a26e2">1.5.2. Application programming interface</a></li>
|
||||
<li><a href="#org9cb846d">1.5.3. Global state</a></li>
|
||||
<li><a href="#orgbebc564">1.5.4. Low-level functions</a></li>
|
||||
<li><a href="#orga406420">1.5.5. High-level functions</a></li>
|
||||
<li><a href="#orga348fe7">1.5.6. Numerical precision</a></li>
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||||
</ul>
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||||
</li>
|
||||
<li><a href="#org240c3cd">1.6. Algorithms</a></li>
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||||
<li><a href="#org43d8314">1.7. Rules for the API</a></li>
|
||||
<li><a href="#org9912504">1.6. Algorithms</a></li>
|
||||
<li><a href="#orgc45eb8e">1.7. Rules for the API</a></li>
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||||
</ul>
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||||
</li>
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||||
<li><a href="#orgf6cb0a7">2. Documentation</a>
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||||
<li><a href="#orgab5b9e3">2. Documentation</a>
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||||
<ul>
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||||
<li><a href="#orgbb43cd1">2.1. <code>qmckl.h</code> header file</a>
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||||
<li><a href="#org471dc73">2.1. <code>qmckl.h</code> header file</a>
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||||
<ul>
|
||||
<li><a href="#org482c5f0">2.1.1. Constants</a></li>
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||||
<li><a href="#org63c0707">2.1.1. Constants</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb3794b5">2.2. Memory management</a>
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||||
<li><a href="#org789d3f6">2.2. Memory management</a>
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||||
<ul>
|
||||
<li><a href="#org1501ebd">2.2.1. <code>qmckl_malloc</code></a></li>
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||||
<li><a href="#orga7d25af">2.2.2. <code>qmckl_free</code></a></li>
|
||||
<li><a href="#org17dc670">2.2.1. <code>qmckl_malloc</code></a></li>
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||||
<li><a href="#orgb65def3">2.2.2. <code>qmckl_free</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb4bf6c5">2.3. Context</a>
|
||||
<li><a href="#org39b6a80">2.3. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgdd38676">2.3.1. Context</a></li>
|
||||
<li><a href="#org354ee46">2.3.2. Basis set</a></li>
|
||||
<li><a href="#orgcc5fd18">2.3.3. Precision</a></li>
|
||||
<li><a href="#org26276df">2.3.1. Context</a></li>
|
||||
<li><a href="#org7addd70">2.3.2. Basis set</a></li>
|
||||
<li><a href="#orgebeb47f">2.3.3. Precision</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga3e42f5">2.4. Computation of distances</a>
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||||
<li><a href="#org830f6ad">2.4. Computation of distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgcab1734">2.4.1. Squared distance</a></li>
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||||
<li><a href="#org2d779fe">2.4.1. Squared distance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org031a382">2.5. Atomic Orbitals</a>
|
||||
<li><a href="#orge6b719d">2.5. Atomic Orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org8371761">2.5.1. Polynomials</a></li>
|
||||
<li><a href="#org859d9a6">2.5.2. Gaussian basis functions</a></li>
|
||||
<li><a href="#org00a5e37">2.5.3. <span class="todo TODO">TODO</span> Slater basis functions</a></li>
|
||||
<li><a href="#org62fbec6">2.5.1. Polynomials</a></li>
|
||||
<li><a href="#org17d150a">2.5.2. Gaussian basis functions</a></li>
|
||||
<li><a href="#org74b5d54">2.5.3. <span class="todo TODO">TODO</span> Slater basis functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3732fa8">3. Acknowledgments</a></li>
|
||||
<li><a href="#orgbc6672f">3. Acknowledgments</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org335b8ad" class="outline-2">
|
||||
<h2 id="org335b8ad"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org1a11f07" class="outline-2">
|
||||
<h2 id="org1a11f07"><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
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||||
@ -348,8 +348,8 @@ compiled.
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||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org975c069" class="outline-3">
|
||||
<h3 id="org975c069"><span class="section-number-3">1.1</span> Language used</h3>
|
||||
<div id="outline-container-orgaa95527" class="outline-3">
|
||||
<h3 id="orgaa95527"><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-orgd9a3d74" class="outline-3">
|
||||
<h3 id="orgd9a3d74"><span class="section-number-3">1.2</span> Source code editing</h3>
|
||||
<div id="outline-container-orgec065a0" class="outline-3">
|
||||
<h3 id="orgec065a0"><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-org7fa05fe" class="outline-3">
|
||||
<h3 id="org7fa05fe"><span class="section-number-3">1.3</span> Writing in Fortran</h3>
|
||||
<div id="outline-container-org6674200" class="outline-3">
|
||||
<h3 id="org6674200"><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-org1b3441f" class="outline-3">
|
||||
<h3 id="org1b3441f"><span class="section-number-3">1.4</span> Coding style</h3>
|
||||
<div id="outline-container-org747ffe6" class="outline-3">
|
||||
<h3 id="org747ffe6"><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-org37ab598" class="outline-3">
|
||||
<h3 id="org37ab598"><span class="section-number-3">1.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org95ae3a4" class="outline-3">
|
||||
<h3 id="org95ae3a4"><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-org040bea0" class="outline-4">
|
||||
<h4 id="org040bea0"><span class="section-number-4">1.5.1</span> Naming conventions</h4>
|
||||
<div id="outline-container-org3d63fe7" class="outline-4">
|
||||
<h4 id="org3d63fe7"><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-orgd24dcc0" class="outline-4">
|
||||
<h4 id="orgd24dcc0"><span class="section-number-4">1.5.2</span> Application programming interface</h4>
|
||||
<div id="outline-container-org09a26e2" class="outline-4">
|
||||
<h4 id="org09a26e2"><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-org4fbc31d" class="outline-4">
|
||||
<h4 id="org4fbc31d"><span class="section-number-4">1.5.3</span> Global state</h4>
|
||||
<div id="outline-container-org9cb846d" class="outline-4">
|
||||
<h4 id="org9cb846d"><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-orgb33c82b" class="outline-4">
|
||||
<h4 id="orgb33c82b"><span class="section-number-4">1.5.4</span> Low-level functions</h4>
|
||||
<div id="outline-container-orgbebc564" class="outline-4">
|
||||
<h4 id="orgbebc564"><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-org7636c25" class="outline-4">
|
||||
<h4 id="org7636c25"><span class="section-number-4">1.5.5</span> High-level functions</h4>
|
||||
<div id="outline-container-orga406420" class="outline-4">
|
||||
<h4 id="orga406420"><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-org503220e" class="outline-4">
|
||||
<h4 id="org503220e"><span class="section-number-4">1.5.6</span> Numerical precision</h4>
|
||||
<div id="outline-container-orga348fe7" class="outline-4">
|
||||
<h4 id="orga348fe7"><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-org240c3cd" class="outline-3">
|
||||
<h3 id="org240c3cd"><span class="section-number-3">1.6</span> Algorithms</h3>
|
||||
<div id="outline-container-org9912504" class="outline-3">
|
||||
<h3 id="org9912504"><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-org43d8314" class="outline-3">
|
||||
<h3 id="org43d8314"><span class="section-number-3">1.7</span> Rules for the API</h3>
|
||||
<div id="outline-container-orgc45eb8e" class="outline-3">
|
||||
<h3 id="orgc45eb8e"><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-orgf6cb0a7" class="outline-2">
|
||||
<h2 id="orgf6cb0a7"><span class="section-number-2">2</span> Documentation</h2>
|
||||
<div id="outline-container-orgab5b9e3" class="outline-2">
|
||||
<h2 id="orgab5b9e3"><span class="section-number-2">2</span> Documentation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgbb43cd1" class="outline-3">
|
||||
<h3 id="orgbb43cd1"><span class="section-number-3">2.1</span> <code>qmckl.h</code> header file</h3>
|
||||
<div id="outline-container-org471dc73" class="outline-3">
|
||||
<h3 id="org471dc73"><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-org482c5f0" class="outline-4">
|
||||
<h4 id="org482c5f0"><span class="section-number-4">2.1.1</span> Constants</h4>
|
||||
<div id="outline-container-org63c0707" class="outline-4">
|
||||
<h4 id="org63c0707"><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="org14c012b"></a>Success/failure<br />
|
||||
<li><a id="org12fc9ec"></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="orgbe1cb71"></a>Precision-related constants<br />
|
||||
<li><a id="org5b2c5a6"></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-orgb3794b5" class="outline-3">
|
||||
<h3 id="orgb3794b5"><span class="section-number-3">2.2</span> Memory management</h3>
|
||||
<div id="outline-container-org789d3f6" class="outline-3">
|
||||
<h3 id="org789d3f6"><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-org1501ebd" class="outline-4">
|
||||
<h4 id="org1501ebd"><span class="section-number-4">2.2.1</span> <code>qmckl_malloc</code></h4>
|
||||
<div id="outline-container-org17dc670" class="outline-4">
|
||||
<h4 id="org17dc670"><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="org59a2956"></a>Source<br />
|
||||
<li><a id="orgfbe5334"></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-orga7d25af" class="outline-4">
|
||||
<h4 id="orga7d25af"><span class="section-number-4">2.2.2</span> <code>qmckl_free</code></h4>
|
||||
<div id="outline-container-orgb65def3" class="outline-4">
|
||||
<h4 id="orgb65def3"><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="orgcd777db"></a>Source<br />
|
||||
<li><a id="orgf44e2c8"></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-orgb4bf6c5" class="outline-3">
|
||||
<h3 id="orgb4bf6c5"><span class="section-number-3">2.3</span> Context</h3>
|
||||
<div id="outline-container-org39b6a80" class="outline-3">
|
||||
<h3 id="org39b6a80"><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-orgdd38676" class="outline-4">
|
||||
<h4 id="orgdd38676"><span class="section-number-4">2.3.1</span> Context</h4>
|
||||
<div id="outline-container-org26276df" class="outline-4">
|
||||
<h4 id="org26276df"><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="orgb38c7b4"></a>Basis set data structure<br />
|
||||
<li><a id="orga9c949a"></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="org2f75436"></a>Source<br />
|
||||
<li><a id="org441b009"></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="orgaee32b5"></a><code>qmckl_context_check</code><br />
|
||||
<li><a id="org849df12"></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="org7eca44b"></a>Source<br />
|
||||
<li><a id="orgddaabb8"></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="org949aa80"></a><code>qmckl_context_create</code><br />
|
||||
<li><a id="orgb29e285"></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 <code>0</code> upon failure to allocate the internal data structure
|
||||
</div>
|
||||
|
||||
<ol class="org-ol">
|
||||
<li><a id="orgaeebce9"></a>Source<br />
|
||||
<li><a id="org178f69c"></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 <code>0</code> upon failure to allocate the internal data structure
|
||||
</div>
|
||||
</li>
|
||||
|
||||
<li><a id="org3b55931"></a>Fortran interface<br />
|
||||
<li><a id="org4230101"></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 <code>0</code> upon failure to allocate the internal data structure
|
||||
</ol>
|
||||
</li>
|
||||
|
||||
<li><a id="org4ed37de"></a><code>qmckl_context_copy</code><br />
|
||||
<li><a id="org62afd42"></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="org0b33fb3"></a>Source<br />
|
||||
<li><a id="org1bc50e3"></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="orgaad248e"></a>Fortran interface<br />
|
||||
<li><a id="org9d1df79"></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="org80da7b3"></a><code>qmckl_context_previous</code><br />
|
||||
<li><a id="orgb4f1c1f"></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="orgbc3ad1a"></a>Source<br />
|
||||
<li><a id="orga1e438a"></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="org304605b"></a>Fortran interface<br />
|
||||
<li><a id="org340596d"></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="org1bc8a39"></a><code>qmckl_context_destroy</code><br />
|
||||
<li><a id="org8c2a30c"></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="orgd8f8704"></a>Source<br />
|
||||
<li><a id="org718c0ca"></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="org1a7b794"></a>Fortran interface<br />
|
||||
<li><a id="org9f258e8"></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-org354ee46" class="outline-4">
|
||||
<h4 id="org354ee46"><span class="section-number-4">2.3.2</span> Basis set</h4>
|
||||
<div id="outline-container-org7addd70" class="outline-4">
|
||||
<h4 id="org7addd70"><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="org76121f7"></a><code>qmckl_context_update_ao_basis</code><br />
|
||||
<li><a id="orgf50aed8"></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="org18a8eae"></a>Source<br />
|
||||
<li><a id="org5c75250"></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="org78a3ca6"></a>Fortran interface<br />
|
||||
<li><a id="org856e002"></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="orgd644733"></a><span class="todo TODO">TODO</span> Test<br /></li>
|
||||
<li><a id="org111ca95"></a><span class="todo TODO">TODO</span> Test<br /></li>
|
||||
</ol>
|
||||
</li>
|
||||
|
||||
<li><a id="org0b9f000"></a><code>qmckl_context_set_ao_basis</code><br />
|
||||
<li><a id="org02028e2"></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="orgeab5ed0"></a>Source<br />
|
||||
<li><a id="orgced9324"></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="org311906a"></a>Fortran interface<br />
|
||||
<li><a id="org8773ff0"></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="org612d721"></a><span class="todo TODO">TODO</span> Test<br /></li>
|
||||
<li><a id="orgcb278dd"></a><span class="todo TODO">TODO</span> Test<br /></li>
|
||||
</ol>
|
||||
</li>
|
||||
</ol>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcc5fd18" class="outline-4">
|
||||
<h4 id="orgcc5fd18"><span class="section-number-4">2.3.3</span> Precision</h4>
|
||||
<div id="outline-container-orgebeb47f" class="outline-4">
|
||||
<h4 id="orgebeb47f"><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="org931d529"></a><code>qmckl_context_update_precision</code><br />
|
||||
<li><a id="org9686d47"></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="orgdddbfb5"></a>Source<br />
|
||||
<li><a id="orgd4685d6"></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="org05e8ba0"></a>Fortran interface<br />
|
||||
<li><a id="org57a3d65"></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="org17bf1b7"></a><code>qmckl_context_update_range</code><br />
|
||||
<li><a id="org518e00d"></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="org0fa958f"></a>Source<br />
|
||||
<li><a id="org87c3819"></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="orgca10a74"></a>Fortran interface<br />
|
||||
<li><a id="org3926eea"></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="orgdf9f2e5"></a><code>qmckl_context_set_precision</code><br />
|
||||
<li><a id="org0724e96"></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="org073d783"></a>Source<br />
|
||||
<li><a id="org4962208"></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="orgba2a2d6"></a>Fortran interface<br />
|
||||
<li><a id="org91cce16"></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="org9675601"></a><code>qmckl_context_set_range</code><br />
|
||||
<li><a id="org30ad9b8"></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="org3796bbf"></a>Source<br />
|
||||
<li><a id="orgc0af088"></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="org2f5dda8"></a>Fortran interface<br />
|
||||
<li><a id="org31dc610"></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="orgb2f9fb6"></a><code>qmckl_context_get_precision</code><br />
|
||||
<li><a id="orga84e1bc"></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="orgc1ce9d6"></a>Source<br />
|
||||
<li><a id="orge5186e5"></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="orgae083be"></a>Fortran interface<br />
|
||||
<li><a id="orgf3738d8"></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="orgabec8a4"></a><code>qmckl_context_get_range</code><br />
|
||||
<li><a id="orge68300e"></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="orgc38a64d"></a>Source<br />
|
||||
<li><a id="org4611a35"></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="orga8de72f"></a>Fortran interface<br />
|
||||
<li><a id="orgb25886f"></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="orgaec57a3"></a><code>qmckl_context_get_epsilon</code><br />
|
||||
<li><a id="org307c535"></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="org9ee7432"></a>Source<br />
|
||||
<li><a id="org18c1f63"></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="org9493397"></a>Fortran interface<br />
|
||||
<li><a id="org7adf948"></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-orga3e42f5" class="outline-3">
|
||||
<h3 id="orga3e42f5"><span class="section-number-3">2.4</span> Computation of distances</h3>
|
||||
<div id="outline-container-org830f6ad" class="outline-3">
|
||||
<h3 id="org830f6ad"><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-orgcab1734" class="outline-4">
|
||||
<h4 id="orgcab1734"><span class="section-number-4">2.4.1</span> Squared distance</h4>
|
||||
<div id="outline-container-org2d779fe" class="outline-4">
|
||||
<h4 id="org2d779fe"><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="org2945678"></a><code>qmckl_distance_sq</code><br />
|
||||
<li><a id="org7ad6f1b"></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="orga756bfd"></a>Arguments<br />
|
||||
<li><a id="org0dce147"></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="org36f2947"></a>Requirements<br />
|
||||
<li><a id="orgb665e4a"></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="orgfd638fe"></a>Performance<br />
|
||||
<li><a id="org33a3245"></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="org3cbdca8"></a>Source<br />
|
||||
<li><a id="org4749375"></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-org031a382" class="outline-3">
|
||||
<h3 id="org031a382"><span class="section-number-3">2.5</span> Atomic Orbitals</h3>
|
||||
<div id="outline-container-orge6b719d" class="outline-3">
|
||||
<h3 id="orge6b719d"><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-org8371761" class="outline-4">
|
||||
<h4 id="org8371761"><span class="section-number-4">2.5.1</span> Polynomials</h4>
|
||||
<div id="outline-container-org62fbec6" class="outline-4">
|
||||
<h4 id="org62fbec6"><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="org241ea72"></a><code>qmckl_ao_power</code><br />
|
||||
<li><a id="org7815762"></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="org378ed91"></a>Arguments<br />
|
||||
<li><a id="orgd931c8d"></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="org10cd8ef"></a>Requirements<br />
|
||||
<li><a id="orgf2c8f52"></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="org2448618"></a>Header<br />
|
||||
<li><a id="orgc05ef17"></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="org91eb46a"></a>Source<br />
|
||||
<li><a id="org5ee0117"></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="org5b60793"></a><code>qmckl_ao_polynomial_vgl</code><br />
|
||||
<li><a id="org59b4d7b"></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="org4f2dc8b"></a>Arguments<br />
|
||||
<li><a id="orgabe2196"></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="org7fd5a2b"></a>Requirements<br />
|
||||
<li><a id="org16db6a6"></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="orgbc83356"></a>Error codes<br />
|
||||
<li><a id="orga0a5bc0"></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="org9c9875e"></a>Header<br />
|
||||
<li><a id="orgc5ec722"></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="orgcc63e8f"></a>Source<br />
|
||||
<li><a id="org69de228"></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-org859d9a6" class="outline-4">
|
||||
<h4 id="org859d9a6"><span class="section-number-4">2.5.2</span> Gaussian basis functions</h4>
|
||||
<div id="outline-container-org17d150a" class="outline-4">
|
||||
<h4 id="org17d150a"><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="orgd8c71e4"></a><code>qmckl_ao_gaussian_vgl</code><br />
|
||||
<li><a id="orgbe3cba6"></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="orga0de829"></a>Arguments<br />
|
||||
<li><a id="org98879c6"></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="orge2f3715"></a>Requirements<br />
|
||||
<li><a id="orgc203e19"></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="org125eaac"></a>Header<br />
|
||||
<li><a id="org488c446"></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="org846db81"></a>Source<br />
|
||||
<li><a id="org5ba6bcd"></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>
|
||||
@ -2840,14 +2840,14 @@ Computes the values, gradients and Laplacians at a given point of
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org00a5e37" class="outline-4">
|
||||
<h4 id="org00a5e37"><span class="section-number-4">2.5.3</span> <span class="todo TODO">TODO</span> Slater basis functions</h4>
|
||||
<div id="outline-container-org74b5d54" class="outline-4">
|
||||
<h4 id="org74b5d54"><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-org3732fa8" class="outline-2">
|
||||
<h2 id="org3732fa8"><span class="section-number-2">3</span> Acknowledgments</h2>
|
||||
<div id="outline-container-orgbc6672f" class="outline-2">
|
||||
<h2 id="orgbc6672f"><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" />
|
||||
@ -2857,7 +2857,7 @@ Computes the values, gradients and Laplacians at a given point of
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2020-12-03 Thu 18:00</p>
|
||||
<p class="date">Created: 2020-12-24 Thu 16:49</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