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1862 lines
95 KiB
HTML
1862 lines
95 KiB
HTML
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</head>
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<body>
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<div id="org-div-home-and-up">
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<a accesskey="h" href=""> UP </a>
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<a accesskey="H" href="index.html"> HOME </a>
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</div><div id="content">
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<h1 class="title">Context</h1>
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<div id="table-of-contents">
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<h2>Table of Contents</h2>
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<div id="text-table-of-contents">
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<ul>
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<li><a href="#org1f8bb26">1. Context handling</a>
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<ul>
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<li><a href="#org1bd1546">1.1. Data structure</a></li>
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<li><a href="#org547611c">1.2. Creation</a></li>
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<li><a href="#orgab98e7e">1.3. Access to the previous context</a></li>
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<li><a href="#orgce17ec2">1.4. Locking</a></li>
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<li><a href="#org54cd706">1.5. Copy</a></li>
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<li><a href="#org96d5107">1.6. Destroy</a></li>
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</ul>
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</li>
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<li><a href="#org7dfa449">2. Memory allocation handling</a>
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<ul>
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<li><a href="#org7f68145">2.1. Data structure</a></li>
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<li><a href="#orgfe2faa6">2.2. Append memory</a></li>
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<li><a href="#org6673d49">2.3. Remove memory</a></li>
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</ul>
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</li>
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<li><a href="#org8ced40f">3. Error handling</a>
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<ul>
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<li><a href="#orge0001cb">3.1. Data structure</a></li>
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<li><a href="#org73c6984">3.2. Updating errors</a></li>
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</ul>
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</li>
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<li><a href="#orgb5bac03">4. Control of the numerical precision</a>
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<ul>
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<li><a href="#org14623c0">4.1. Precision</a></li>
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<li><a href="#org63c3be2">4.2. Range</a></li>
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<li><a href="#org7e8d441">4.3. Helper functions</a></li>
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</ul>
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</li>
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<li><a href="#org726b951">5. <span class="todo TODO">TODO</span> Basis set</a>
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<ul>
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<li><a href="#org8ce7135">5.1. Data structure</a></li>
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<li><a href="#org03947a0">5.2. <code>qmckl_context_update_ao_basis</code></a>
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<ul>
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<li><a href="#orgc421adc">5.2.1. Source</a></li>
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<li><a href="#orge6b3490">5.2.2. Fortran interface</a></li>
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<li><a href="#org2e8acd6">5.2.3. <span class="todo TODO">TODO</span> Test</a></li>
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</ul>
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</li>
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<li><a href="#org8a4e904">5.3. <code>qmckl_context_set_ao_basis</code></a>
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<ul>
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<li><a href="#orgf7bcf78">5.3.1. Source</a></li>
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<li><a href="#org35cd041">5.3.2. Fortran interface</a></li>
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<li><a href="#org970a631">5.3.3. <span class="todo TODO">TODO</span> Test</a></li>
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</ul>
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</li>
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</ul>
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</li>
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</ul>
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</div>
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</div>
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<p>
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The context variable is a handle for the state of the library,
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and is stored in a data structure which can't be seen outside of
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the library. To simplify compatibility with other languages, the
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pointer to the internal data structure is converted into a 64-bit
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signed integer, defined in the <code>qmckl_context</code> type.
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A value of <code>QMCKL_NULL_CONTEXT</code> for the context is equivalent to a
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<code>NULL</code> pointer.
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</p>
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<div class="org-src-container">
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<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int64_t</span> <span style="color: #228b22;">qmckl_context</span> ;
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<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">QMCKL_NULL_CONTEXT</span> (qmckl_context) 0
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</pre>
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</div>
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<div id="outline-container-org1f8bb26" class="outline-2">
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<h2 id="org1f8bb26"><span class="section-number-2">1</span> Context handling</h2>
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<div class="outline-text-2" id="text-1">
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<p>
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The context appears as an immutable data structure: modifying a
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context returns a new context with the modifications. Therefore, it
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is necessary to store a pointer to the old version of context so
|
|
that it can be freed when necessary.
|
|
Note that we also provide a possibility to mutate the context, but
|
|
this should be done with caution, only when it is justified.
|
|
</p>
|
|
|
|
<p>
|
|
By convention, in this file <code>context</code> is a <code>qmckl_context</code> variable
|
|
and <code>ctx</code> is a <code>qmckl_context_struct*</code> pointer.
|
|
</p>
|
|
</div>
|
|
|
|
<div id="outline-container-org1bd1546" class="outline-3">
|
|
<h3 id="org1bd1546"><span class="section-number-3">1.1</span> Data structure</h3>
|
|
<div class="outline-text-3" id="text-1-1">
|
|
<p>
|
|
The main data structure contains pointers to other data structures,
|
|
containing the data specific to each given domain, such that the
|
|
modified contexts don't need to duplicate the data but only the
|
|
pointers.
|
|
</p>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c" id="org529e80c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_context_struct</span> {
|
|
|
|
/* <span style="color: #b22222;">Pointer to the previous context, before modification </span>*/
|
|
<span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_context_struct</span> * <span style="color: #a0522d;">prev</span>;
|
|
|
|
/* <span style="color: #b22222;">Molecular system </span>*/
|
|
<span style="color: #228b22;">qmckl_ao_basis_struct</span> * <span style="color: #a0522d;">ao_basis</span>;
|
|
|
|
/* <span style="color: #b22222;">To be implemented:</span>
|
|
<span style="color: #b22222;"> qmckl_nucleus_struct * nucleus;</span>
|
|
<span style="color: #b22222;"> qmckl_electron_struct * electron;</span>
|
|
<span style="color: #b22222;"> qmckl_mo_struct * mo;</span>
|
|
<span style="color: #b22222;"> qmckl_determinant_struct * det;</span>
|
|
<span style="color: #b22222;"> </span>*/
|
|
|
|
/* <span style="color: #b22222;">Numerical precision </span>*/
|
|
<span style="color: #228b22;">qmckl_precision_struct</span> * <span style="color: #a0522d;">fp</span>;
|
|
|
|
/* <span style="color: #b22222;">Error handling </span>*/
|
|
<span style="color: #228b22;">qmckl_error_struct</span> * <span style="color: #a0522d;">error</span>;
|
|
|
|
/* <span style="color: #b22222;">Memory allocation </span>*/
|
|
<span style="color: #228b22;">qmckl_memory_struct</span> * <span style="color: #a0522d;">alloc</span>;
|
|
|
|
/* <span style="color: #b22222;">Thread lock </span>*/
|
|
<span style="color: #228b22;">int</span> <span style="color: #a0522d;">lock_count</span>;
|
|
<span style="color: #228b22;">pthread_mutex_t</span> <span style="color: #a0522d;">mutex</span>;
|
|
|
|
/* <span style="color: #b22222;">Validity checking </span>*/
|
|
<span style="color: #228b22;">uint32_t</span> <span style="color: #a0522d;">tag</span>;
|
|
|
|
} <span style="color: #228b22;">qmckl_context_struct</span>;
|
|
</pre>
|
|
</div>
|
|
|
|
|
|
<p>
|
|
A tag is used internally to check if the memory domain pointed
|
|
by a pointer is a valid context. This allows to check that even if
|
|
the pointer associated with a context is non-null, we can still
|
|
verify that it points to the expected data structure.
|
|
</p>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">VALID_TAG</span> 0xBEEFFACE
|
|
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">INVALID_TAG</span> 0xDEADBEEF
|
|
</pre>
|
|
</div>
|
|
|
|
<p>
|
|
The <code>qmckl_context_check</code> function checks if the domain pointed by
|
|
the pointer is a valid context. It returns the input <code>qmckl_context</code>
|
|
if the context is valid, <code>QMCKL_NULL_CONTEXT</code> otherwise.
|
|
</p>
|
|
|
|
<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>) ;
|
|
</pre>
|
|
</div>
|
|
|
|
<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>) {
|
|
|
|
<span style="color: #a020f0;">if</span> (context == QMCKL_NULL_CONTEXT)
|
|
<span style="color: #a020f0;">return</span> QMCKL_NULL_CONTEXT;
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>*) context;
|
|
|
|
/* <span style="color: #b22222;">Try to access memory </span>*/
|
|
<span style="color: #a020f0;">if</span> (ctx->tag != VALID_TAG) {
|
|
<span style="color: #a020f0;">return</span> QMCKL_NULL_CONTEXT;
|
|
}
|
|
|
|
<span style="color: #a020f0;">return</span> context;
|
|
}
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org547611c" class="outline-3">
|
|
<h3 id="org547611c"><span class="section-number-3">1.2</span> Creation</h3>
|
|
<div class="outline-text-3" id="text-1-2">
|
|
<p>
|
|
To create a new context, <code>qmckl_context_create()</code> should be used.
|
|
</p>
|
|
<ul class="org-ul">
|
|
<li>Upon success, it returns a pointer to a new context with the <code>qmckl_context</code> type</li>
|
|
<li>It returns <code>QMCKL_NULL_CONTEXT</code> upon failure to allocate the internal data structure</li>
|
|
</ul>
|
|
|
|
<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>() {
|
|
|
|
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a0522d;">ctx</span> =
|
|
(<span style="color: #228b22;">qmckl_context_struct</span>*) <span style="color: #0000ff;">qmckl_malloc</span> (QMCKL_NULL_CONTEXT, <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">qmckl_context_struct</span>));
|
|
|
|
<span style="color: #a020f0;">if</span> (ctx == <span style="color: #008b8b;">NULL</span>) {
|
|
<span style="color: #a020f0;">return</span> QMCKL_NULL_CONTEXT;
|
|
}
|
|
|
|
/* <span style="color: #b22222;">Set all pointers to NULL </span>*/
|
|
memset(ctx, 0, <span style="color: #a020f0;">sizeof</span>(qmckl_context_struct));
|
|
|
|
/* <span style="color: #b22222;">Initialize lock </span>*/
|
|
init_lock(&(ctx->mutex));
|
|
|
|
/* <span style="color: #b22222;">Initialize data </span>*/
|
|
ctx->tag = VALID_TAG;
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span> = (<span style="color: #228b22;">qmckl_context</span>) ctx;
|
|
assert ( qmckl_context_check(context) != QMCKL_NULL_CONTEXT );
|
|
|
|
<span style="color: #a020f0;">return</span> context;
|
|
}
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
<div id="outline-container-orgab98e7e" class="outline-3">
|
|
<h3 id="orgab98e7e"><span class="section-number-3">1.3</span> Access to the previous context</h3>
|
|
<div class="outline-text-3" id="text-1-3">
|
|
<p>
|
|
<code>qmckl_context_previous</code> returns the previous context. It returns
|
|
<code>QMCKL_NULL_CONTEXT</code> for the initial context and for the <code>NULL</code> context.
|
|
</p>
|
|
|
|
<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>) {
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">checked_context</span> = qmckl_context_check(context);
|
|
<span style="color: #a020f0;">if</span> (checked_context == (<span style="color: #228b22;">qmckl_context</span>) 0) {
|
|
<span style="color: #a020f0;">return</span> (<span style="color: #228b22;">qmckl_context</span>) 0;
|
|
}
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>*) checked_context;
|
|
<span style="color: #a020f0;">return</span> qmckl_context_check((<span style="color: #228b22;">qmckl_context</span>) ctx->prev);
|
|
}
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
<div id="outline-container-orgce17ec2" class="outline-3">
|
|
<h3 id="orgce17ec2"><span class="section-number-3">1.4</span> Locking</h3>
|
|
<div class="outline-text-3" id="text-1-4">
|
|
<p>
|
|
For thread safety, the context may be locked/unlocked. The lock is
|
|
initialized with the <code>PTHREAD_MUTEX_RECURSIVE</code> attribute, and the
|
|
number of times the thread has locked it is saved in the
|
|
<code>lock_count</code> attribute.
|
|
</p>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">void</span> <span style="color: #0000ff;">init_lock</span>(<span style="color: #228b22;">pthread_mutex_t</span>* <span style="color: #a0522d;">mutex</span>) {
|
|
<span style="color: #228b22;">pthread_mutexattr_t</span> <span style="color: #a0522d;">attr</span>;
|
|
<span style="color: #228b22;">int</span> <span style="color: #a0522d;">rc</span>;
|
|
|
|
rc = pthread_mutexattr_init(&attr);
|
|
assert (rc == 0);
|
|
|
|
(<span style="color: #228b22;">void</span>) pthread_mutexattr_settype(&attr, PTHREAD_MUTEX_RECURSIVE);
|
|
|
|
rc = pthread_mutex_init ( mutex, &attr);
|
|
assert (rc == 0);
|
|
|
|
(<span style="color: #228b22;">void</span>)pthread_mutexattr_destroy(&attr);
|
|
}
|
|
|
|
<span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_lock</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>) {
|
|
<span style="color: #a020f0;">if</span> (context == QMCKL_NULL_CONTEXT)
|
|
<span style="color: #a020f0;">return</span> ;
|
|
<span style="color: #228b22;">qmckl_context_struct</span> *<span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>*) context;
|
|
errno = 0;
|
|
<span style="color: #228b22;">int</span> <span style="color: #a0522d;">rc</span> = pthread_mutex_lock( &(ctx->mutex) );
|
|
<span style="color: #a020f0;">if</span> (rc != 0) {
|
|
fprintf(stderr, <span style="color: #8b2252;">"qmckl_lock:%s\n"</span>, strerror(rc) );
|
|
fflush(stderr);
|
|
}
|
|
assert (rc == 0);
|
|
ctx->lock_count++;
|
|
/*
|
|
<span style="color: #b22222;"> printf(" lock : %d\n", ctx->lock_count);</span>
|
|
*/
|
|
}
|
|
|
|
<span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_unlock</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>) {
|
|
<span style="color: #228b22;">qmckl_context_struct</span> *<span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>*) context;
|
|
<span style="color: #228b22;">int</span> <span style="color: #a0522d;">rc</span> = pthread_mutex_unlock( &(ctx->mutex) );
|
|
<span style="color: #a020f0;">if</span> (rc != 0) {
|
|
fprintf(stderr, <span style="color: #8b2252;">"qmckl_unlock:%s\n"</span>, strerror(rc) );
|
|
fflush(stderr);
|
|
}
|
|
assert (rc == 0);
|
|
ctx->lock_count--;
|
|
/*
|
|
<span style="color: #b22222;"> printf("unlock : %d\n", ctx->lock_count);</span>
|
|
*/
|
|
}
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org54cd706" class="outline-3">
|
|
<h3 id="org54cd706"><span class="section-number-3">1.5</span> Copy</h3>
|
|
<div class="outline-text-3" id="text-1-5">
|
|
<p>
|
|
<code>qmckl_context_copy</code> makes a shallow copy of a context. It returns
|
|
<code>QMCKL_NULL_CONTEXT</code> upon failure.
|
|
</p>
|
|
|
|
<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>) {
|
|
|
|
qmckl_lock(context);
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">checked_context</span> = qmckl_context_check(context);
|
|
|
|
<span style="color: #a020f0;">if</span> (checked_context == QMCKL_NULL_CONTEXT) {
|
|
qmckl_unlock(context);
|
|
<span style="color: #a020f0;">return</span> QMCKL_NULL_CONTEXT;
|
|
}
|
|
|
|
|
|
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a0522d;">old_ctx</span> =
|
|
(<span style="color: #228b22;">qmckl_context_struct</span>*) checked_context;
|
|
|
|
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a0522d;">new_ctx</span> =
|
|
(<span style="color: #228b22;">qmckl_context_struct</span>*) <span style="color: #0000ff;">qmckl_malloc</span> (context, <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">qmckl_context_struct</span>));
|
|
|
|
<span style="color: #a020f0;">if</span> (new_ctx == <span style="color: #008b8b;">NULL</span>) {
|
|
qmckl_unlock(context);
|
|
<span style="color: #a020f0;">return</span> QMCKL_NULL_CONTEXT;
|
|
}
|
|
|
|
/* <span style="color: #b22222;">Copy the old context on the new one </span>*/
|
|
memcpy(new_ctx, old_ctx, <span style="color: #a020f0;">sizeof</span>(qmckl_context_struct));
|
|
|
|
new_ctx->prev = old_ctx;
|
|
|
|
qmckl_unlock( (<span style="color: #228b22;">qmckl_context</span>) new_ctx );
|
|
qmckl_unlock( (<span style="color: #228b22;">qmckl_context</span>) old_ctx );
|
|
|
|
<span style="color: #a020f0;">return</span> (<span style="color: #228b22;">qmckl_context</span>) new_ctx;
|
|
}
|
|
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
<div id="outline-container-org96d5107" class="outline-3">
|
|
<h3 id="org96d5107"><span class="section-number-3">1.6</span> Destroy</h3>
|
|
<div class="outline-text-3" id="text-1-6">
|
|
<p>
|
|
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
|
It frees the context, and returns the previous context.
|
|
</p>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_context</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>) {
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">checked_context</span> = qmckl_context_check(context);
|
|
<span style="color: #a020f0;">if</span> (checked_context == QMCKL_NULL_CONTEXT) <span style="color: #a020f0;">return</span> QMCKL_NULL_CONTEXT;
|
|
|
|
qmckl_lock(context);
|
|
|
|
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>*) context;
|
|
assert (ctx != <span style="color: #008b8b;">NULL</span>); /* <span style="color: #b22222;">Shouldn't be true because the context is valid </span>*/
|
|
|
|
qmckl_unlock(context);
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">prev_context</span> = (<span style="color: #228b22;">qmckl_context</span>) ctx->prev;
|
|
<span style="color: #a020f0;">if</span> (prev_context == QMCKL_NULL_CONTEXT) {
|
|
/* <span style="color: #b22222;">This is the first context, free all memory. </span>*/
|
|
<span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_memory_struct</span>* <span style="color: #a0522d;">new</span> = <span style="color: #008b8b;">NULL</span>;
|
|
<span style="color: #a020f0;">while</span> (ctx->alloc != <span style="color: #008b8b;">NULL</span>) {
|
|
new = ctx->alloc->next;
|
|
free(ctx->alloc->pointer);
|
|
ctx->alloc->pointer = <span style="color: #008b8b;">NULL</span>;
|
|
free(ctx->alloc);
|
|
ctx->alloc = new;
|
|
}
|
|
}
|
|
|
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">rc</span>;
|
|
rc = qmckl_context_remove_memory(context,ctx);
|
|
/*
|
|
<span style="color: #b22222;"> assert (rc == QMCKL_SUCCESS);</span>
|
|
<span style="color: #b22222;"> </span>*/
|
|
|
|
ctx->tag = INVALID_TAG;
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int</span> <span style="color: #a0522d;">rc_destroy</span> = pthread_mutex_destroy( &(ctx->mutex) );
|
|
<span style="color: #a020f0;">if</span> (rc_destroy != 0) {
|
|
fprintf(stderr, <span style="color: #8b2252;">"qmckl_context_destroy: %s (count = %d)\n"</span>, strerror(rc_destroy), ctx->lock_count);
|
|
abort();
|
|
}
|
|
|
|
rc = qmckl_free(context,ctx);
|
|
assert (rc == QMCKL_SUCCESS);
|
|
|
|
//<span style="color: #b22222;">memset(ctx, 0, sizeof(qmckl_context_struct));</span>
|
|
|
|
|
|
<span style="color: #a020f0;">return</span> prev_context;
|
|
}
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
<div id="outline-container-org7dfa449" class="outline-2">
|
|
<h2 id="org7dfa449"><span class="section-number-2">2</span> Memory allocation handling</h2>
|
|
<div class="outline-text-2" id="text-2">
|
|
</div>
|
|
<div id="outline-container-org7f68145" class="outline-3">
|
|
<h3 id="org7f68145"><span class="section-number-3">2.1</span> Data structure</h3>
|
|
<div class="outline-text-3" id="text-2-1">
|
|
<p>
|
|
Pointers to all allocated memory domains are stored in the context,
|
|
in a linked list. The size is also stored, to enable the
|
|
computation of the amount of currently used memory by the library.
|
|
</p>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c" id="org44c9f15"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_memory_struct</span> {
|
|
<span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_memory_struct</span> * <span style="color: #a0522d;">next</span> ;
|
|
<span style="color: #228b22;">void</span> * <span style="color: #a0522d;">pointer</span> ;
|
|
<span style="color: #228b22;">size_t</span> <span style="color: #a0522d;">size</span> ;
|
|
} <span style="color: #228b22;">qmckl_memory_struct</span>;
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgfe2faa6" class="outline-3">
|
|
<h3 id="orgfe2faa6"><span class="section-number-3">2.2</span> Append memory</h3>
|
|
<div class="outline-text-3" id="text-2-2">
|
|
<p>
|
|
The following function, called in <a href="./qmckl_memory.html"><code>qmckl_memory.c</code></a>, appends a new
|
|
pair (pointer, size) to the data structure.
|
|
It is forbidden to pass the <code>NULL</code> pointer, or a zero size.
|
|
If the context is <code>QMCKL_NULL_CONTEXT</code>, the function returns
|
|
immediately with <code>QMCKL_SUCCESS</code>.
|
|
</p>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_context_append_memory</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
<span style="color: #228b22;">void</span>* <span style="color: #a0522d;">pointer</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">size_t</span> <span style="color: #a0522d;">size</span>) {
|
|
assert (pointer != <span style="color: #008b8b;">NULL</span>);
|
|
assert (size > 0L);
|
|
|
|
qmckl_lock(context);
|
|
|
|
<span style="color: #a020f0;">if</span> ( qmckl_context_check(context) == QMCKL_NULL_CONTEXT ) {
|
|
qmckl_unlock(context);
|
|
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
|
}
|
|
|
|
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>*) context;
|
|
|
|
<span style="color: #228b22;">qmckl_memory_struct</span>* <span style="color: #a0522d;">new_alloc</span> = (<span style="color: #228b22;">qmckl_memory_struct</span>*)
|
|
malloc(<span style="color: #a020f0;">sizeof</span>(qmckl_memory_struct));
|
|
|
|
<span style="color: #a020f0;">if</span> (new_alloc == <span style="color: #008b8b;">NULL</span>) {
|
|
qmckl_unlock(context);
|
|
<span style="color: #a020f0;">return</span> QMCKL_ALLOCATION_FAILED;
|
|
}
|
|
|
|
new_alloc->next = <span style="color: #008b8b;">NULL</span>;
|
|
new_alloc->pointer = pointer;
|
|
new_alloc->size = size;
|
|
|
|
<span style="color: #228b22;">qmckl_memory_struct</span>* <span style="color: #a0522d;">alloc</span> = ctx->alloc;
|
|
<span style="color: #a020f0;">if</span> (alloc == <span style="color: #008b8b;">NULL</span>) {
|
|
ctx->alloc = new_alloc;
|
|
} <span style="color: #a020f0;">else</span> {
|
|
<span style="color: #a020f0;">while</span> (alloc != <span style="color: #008b8b;">NULL</span>) {
|
|
alloc = alloc->next;
|
|
}
|
|
alloc->next = new_alloc;
|
|
}
|
|
|
|
qmckl_unlock(context);
|
|
|
|
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
|
|
|
}
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org6673d49" class="outline-3">
|
|
<h3 id="org6673d49"><span class="section-number-3">2.3</span> Remove memory</h3>
|
|
<div class="outline-text-3" id="text-2-3">
|
|
<p>
|
|
The following function, called in <a href="./qmckl_memory.html"><code>qmckl_memory.c</code></a>, removes a
|
|
pointer from the data structure.
|
|
It is forbidden to pass the <code>NULL</code> pointer.
|
|
If the context is <code>QMCKL_NULL_CONTEXT</code>, the function returns
|
|
immediately with <code>QMCKL_SUCCESS</code>.
|
|
</p>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_context_remove_memory</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">void</span>* <span style="color: #a0522d;">pointer</span>) {
|
|
assert (pointer != <span style="color: #008b8b;">NULL</span>);
|
|
|
|
qmckl_lock(context);
|
|
|
|
<span style="color: #a020f0;">if</span> ( qmckl_context_check(context) == QMCKL_NULL_CONTEXT ) {
|
|
qmckl_unlock(context);
|
|
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
|
}
|
|
|
|
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>*) context;
|
|
|
|
<span style="color: #228b22;">qmckl_memory_struct</span>* <span style="color: #a0522d;">alloc</span> = ctx->alloc;
|
|
<span style="color: #228b22;">qmckl_memory_struct</span>* <span style="color: #a0522d;">prev</span> = ctx->alloc;
|
|
|
|
<span style="color: #a020f0;">while</span> ( (alloc != <span style="color: #008b8b;">NULL</span>) && (alloc->pointer != pointer) ) {
|
|
prev = alloc;
|
|
alloc = alloc->next;
|
|
}
|
|
|
|
<span style="color: #a020f0;">if</span> (alloc != <span style="color: #008b8b;">NULL</span>) {
|
|
prev->next = alloc->next;
|
|
free(alloc);
|
|
}
|
|
|
|
qmckl_unlock(context);
|
|
|
|
<span style="color: #a020f0;">if</span> (alloc != <span style="color: #008b8b;">NULL</span>) {
|
|
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
|
} <span style="color: #a020f0;">else</span> {
|
|
<span style="color: #a020f0;">return</span> QMCKL_DEALLOCATION_FAILED;
|
|
}
|
|
}
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org8ced40f" class="outline-2">
|
|
<h2 id="org8ced40f"><span class="section-number-2">3</span> Error handling</h2>
|
|
<div class="outline-text-2" id="text-3">
|
|
</div>
|
|
<div id="outline-container-orge0001cb" class="outline-3">
|
|
<h3 id="orge0001cb"><span class="section-number-3">3.1</span> Data structure</h3>
|
|
<div class="outline-text-3" id="text-3-1">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c" id="org8d8d369"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">QMCKL_MAX_FUN_LEN</span> 256
|
|
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">QMCKL_MAX_MSG_LEN</span> 1024
|
|
|
|
<span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_error_struct</span> {
|
|
|
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">exit_code</span>;
|
|
<span style="color: #228b22;">char</span> <span style="color: #a0522d;">function</span>[QMCKL_MAX_FUN_LEN];
|
|
<span style="color: #228b22;">char</span> <span style="color: #a0522d;">message</span> [QMCKL_MAX_MSG_LEN];
|
|
|
|
} <span style="color: #228b22;">qmckl_error_struct</span>;
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org73c6984" class="outline-3">
|
|
<h3 id="org73c6984"><span class="section-number-3">3.2</span> Updating errors</h3>
|
|
<div class="outline-text-3" id="text-3-2">
|
|
<p>
|
|
The error is updated in the context using
|
|
<code>qmckl_context_update_error</code>, although it is recommended to use
|
|
<code>qmckl_context_set_error</code> for the immutable variant.
|
|
When the error is set in the context, it is mandatory to specify
|
|
from which function the error is triggered, and a message
|
|
explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
|
</p>
|
|
|
|
<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_error</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">exit_code</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span>* <span style="color: #a0522d;">function_name</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span>* <span style="color: #a0522d;">message</span>)
|
|
{
|
|
/* <span style="color: #b22222;">Passing a function name and a message is mandatory. </span>*/
|
|
assert (function_name != <span style="color: #008b8b;">NULL</span>);
|
|
assert (message != <span style="color: #008b8b;">NULL</span>);
|
|
|
|
/* <span style="color: #b22222;">Exit codes are assumed valid. </span>*/
|
|
assert (exit_code >= 0);
|
|
assert (exit_code != QMCKL_SUCCESS);
|
|
assert (exit_code < QMCKL_INVALID_EXIT_CODE);
|
|
|
|
qmckl_lock(context);
|
|
|
|
/* <span style="color: #b22222;">The context is assumed to exist. </span>*/
|
|
assert (qmckl_context_check(context) != QMCKL_NULL_CONTEXT);
|
|
|
|
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>*) context;
|
|
assert (ctx != <span style="color: #008b8b;">NULL</span>); /* <span style="color: #b22222;">Impossible because the context is valid. </span>*/
|
|
|
|
<span style="color: #a020f0;">if</span> (ctx->error != <span style="color: #008b8b;">NULL</span>) {
|
|
free(ctx->error);
|
|
ctx->error = <span style="color: #008b8b;">NULL</span>;
|
|
}
|
|
|
|
<span style="color: #228b22;">qmckl_error_struct</span>* <span style="color: #a0522d;">error</span> =
|
|
(<span style="color: #228b22;">qmckl_error_struct</span>*) <span style="color: #0000ff;">qmckl_malloc</span> (context, <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">qmckl_error_struct</span>));
|
|
error->exit_code = exit_code;
|
|
strcpy(error->function, function_name);
|
|
strcpy(error->message, message);
|
|
|
|
ctx->error = error;
|
|
|
|
qmckl_unlock(context);
|
|
|
|
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
|
}
|
|
</pre>
|
|
</div>
|
|
|
|
<p>
|
|
The <code>qmckl_context_set_error</code> function returns a new context with
|
|
the error domain updated.
|
|
</p>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_context</span>
|
|
<span style="color: #0000ff;">qmckl_context_set_error</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">exit_code</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span>* <span style="color: #a0522d;">function_name</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span>* <span style="color: #a0522d;">message</span>)
|
|
{
|
|
/* <span style="color: #b22222;">Passing a function name and a message is mandatory. </span>*/
|
|
assert (function_name != <span style="color: #008b8b;">NULL</span>);
|
|
assert (message != <span style="color: #008b8b;">NULL</span>);
|
|
|
|
/* <span style="color: #b22222;">Exit codes are assumed valid. </span>*/
|
|
assert (exit_code >= 0);
|
|
assert (exit_code != QMCKL_SUCCESS);
|
|
assert (exit_code < QMCKL_INVALID_EXIT_CODE);
|
|
|
|
/* <span style="color: #b22222;">The context is assumed to be valid </span>*/
|
|
<span style="color: #a020f0;">if</span> (qmckl_context_check(context) == QMCKL_NULL_CONTEXT)
|
|
<span style="color: #a020f0;">return</span> QMCKL_NULL_CONTEXT;
|
|
|
|
<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">new_context</span> = qmckl_context_copy(context);
|
|
|
|
/* <span style="color: #b22222;">Should be impossible because the context is valid </span>*/
|
|
assert (new_context != QMCKL_NULL_CONTEXT);
|
|
|
|
<span style="color: #a020f0;">if</span> (qmckl_context_update_error(new_context,
|
|
exit_code,
|
|
function_name,
|
|
message) != QMCKL_SUCCESS) {
|
|
<span style="color: #a020f0;">return</span> context;
|
|
}
|
|
|
|
<span style="color: #a020f0;">return</span> new_context;
|
|
}
|
|
</pre>
|
|
</div>
|
|
|
|
|
|
<p>
|
|
To make a function fail, the <code>qmckl_failwith</code> function should be
|
|
called, such that information about the failure is stored in
|
|
the context. The desired exit code is given as an argument, as
|
|
well as the name of the function and an error message. The return
|
|
code of the function is the desired return code.
|
|
</p>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_failwith</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">exit_code</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span>* <span style="color: #a0522d;">function</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span>* <span style="color: #a0522d;">message</span>) {
|
|
|
|
assert (exit_code > 0);
|
|
assert (exit_code < QMCKL_INVALID_EXIT_CODE);
|
|
assert (function != <span style="color: #008b8b;">NULL</span>);
|
|
assert (message != <span style="color: #008b8b;">NULL</span>);
|
|
assert (strlen(function) < QMCKL_MAX_FUN_LEN);
|
|
assert (strlen(message) < QMCKL_MAX_MSG_LEN);
|
|
|
|
<span style="color: #a020f0;">if</span> (qmckl_context_check(context) == QMCKL_NULL_CONTEXT)
|
|
<span style="color: #a020f0;">return</span> QMCKL_NULL_CONTEXT;
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">rc</span> =
|
|
qmckl_context_update_error(context, exit_code, function, message);
|
|
|
|
assert (rc == QMCKL_SUCCESS);
|
|
|
|
<span style="color: #a020f0;">return</span> exit_code;
|
|
}
|
|
|
|
</pre>
|
|
</div>
|
|
|
|
<p>
|
|
For example, this function can be used as
|
|
</p>
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #a020f0;">if</span> (x < 0) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith(context,
|
|
QMCKL_INVALID_ARG_2,
|
|
<span style="color: #8b2252;">"qmckl_function"</span>,
|
|
<span style="color: #8b2252;">"Expected x >= 0"</span>);
|
|
}
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgb5bac03" class="outline-2">
|
|
<h2 id="orgb5bac03"><span class="section-number-2">4</span> Control of the numerical precision</h2>
|
|
<div class="outline-text-2" id="text-4">
|
|
<p>
|
|
Controlling numerical precision enables optimizations. Here, the
|
|
default parameters determining the target numerical precision and
|
|
range are defined.
|
|
</p>
|
|
|
|
<table id="org6c6e25f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
<colgroup>
|
|
<col class="org-left" />
|
|
|
|
<col class="org-right" />
|
|
</colgroup>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"><code>QMCKL_DEFAULT_PRECISION</code></td>
|
|
<td class="org-right">53</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>QMCKL_DEFAULT_RANGE</code></td>
|
|
<td class="org-right">11</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-python"><span style="color: #8b2252;">""" This script generates the C and Fortran constants for the error</span>
|
|
<span style="color: #8b2252;"> codes from the org-mode table.</span>
|
|
<span style="color: #8b2252;">"""</span>
|
|
|
|
<span style="color: #a0522d;">result</span> = [ <span style="color: #8b2252;">"#+begin_src c :comments org :tangle (eval h)"</span> ]
|
|
<span style="color: #a020f0;">for</span> (text, code) <span style="color: #a020f0;">in</span> table:
|
|
<span style="color: #a0522d;">text</span>=text.replace(<span style="color: #8b2252;">"~"</span>,<span style="color: #8b2252;">""</span>)
|
|
<span style="color: #a0522d;">result</span> += [ f<span style="color: #8b2252;">"#define {text:30s} {code:d}"</span> ]
|
|
<span style="color: #a0522d;">result</span> += [ <span style="color: #8b2252;">"#+end_src"</span> ]
|
|
|
|
<span style="color: #a0522d;">result</span> += [ <span style="color: #8b2252;">""</span> ]
|
|
|
|
<span style="color: #a0522d;">result</span> += [ <span style="color: #8b2252;">"#+begin_src f90 :comments org :tangle (eval fh) :exports none"</span> ]
|
|
<span style="color: #a020f0;">for</span> (text, code) <span style="color: #a020f0;">in</span> table:
|
|
<span style="color: #a0522d;">text</span>=text.replace(<span style="color: #8b2252;">"~"</span>,<span style="color: #8b2252;">""</span>)
|
|
<span style="color: #a0522d;">result</span> += [ f<span style="color: #8b2252;">" integer, parameter :: {text:30s} = {code:d}"</span> ]
|
|
<span style="color: #a0522d;">result</span> += [ <span style="color: #8b2252;">"#+end_src"</span> ]
|
|
|
|
<span style="color: #a020f0;">return</span> <span style="color: #8b2252;">'\n'</span>.join(result)
|
|
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c" id="org4ec6b22"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_precision_struct</span> {
|
|
<span style="color: #228b22;">int</span> <span style="color: #a0522d;">precision</span>;
|
|
<span style="color: #228b22;">int</span> <span style="color: #a0522d;">range</span>;
|
|
} <span style="color: #228b22;">qmckl_precision_struct</span>;
|
|
</pre>
|
|
</div>
|
|
|
|
<p>
|
|
The following functions set and get the required precision and
|
|
range. <code>precision</code> is an integer between 2 and 53, and <code>range</code> is an
|
|
integer between 2 and 11.
|
|
</p>
|
|
|
|
<p>
|
|
The setter functions functions return a new context as a 64-bit
|
|
integer. The getter functions return the value, as a 32-bit
|
|
integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
|
<code>QMCKL_FAILURE</code>.
|
|
</p>
|
|
</div>
|
|
|
|
<div id="outline-container-org14623c0" class="outline-3">
|
|
<h3 id="org14623c0"><span class="section-number-3">4.1</span> Precision</h3>
|
|
<div class="outline-text-3" id="text-4-1">
|
|
<p>
|
|
<code>qmckl_context_update_precision</code> modifies the parameter for the
|
|
numerical precision in a context. If the context doesn't have any
|
|
precision set yet, the default values are used.
|
|
</p>
|
|
|
|
<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>) {
|
|
|
|
<span style="color: #a020f0;">if</span> (qmckl_context_check(context) == QMCKL_NULL_CONTEXT)
|
|
<span style="color: #a020f0;">return</span> QMCKL_INVALID_CONTEXT;
|
|
|
|
<span style="color: #a020f0;">if</span> (precision < 2) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith(context,
|
|
QMCKL_INVALID_ARG_2,
|
|
<span style="color: #8b2252;">"qmckl_context_update_precision"</span>,
|
|
<span style="color: #8b2252;">"precision < 2"</span>);
|
|
}
|
|
|
|
<span style="color: #a020f0;">if</span> (precision > 53) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith(context,
|
|
QMCKL_INVALID_ARG_2,
|
|
<span style="color: #8b2252;">"qmckl_context_update_precision"</span>,
|
|
<span style="color: #8b2252;">"precision > 53"</span>);
|
|
}
|
|
|
|
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>*) context;
|
|
|
|
/* <span style="color: #b22222;">This should be always true </span>*/
|
|
assert (ctx != <span style="color: #008b8b;">NULL</span>);
|
|
|
|
qmckl_lock(context);
|
|
|
|
<span style="color: #a020f0;">if</span> (ctx->fp == <span style="color: #008b8b;">NULL</span>) {
|
|
|
|
ctx->fp = (<span style="color: #228b22;">qmckl_precision_struct</span>*)
|
|
qmckl_malloc(context, <span style="color: #a020f0;">sizeof</span>(qmckl_precision_struct));
|
|
|
|
<span style="color: #a020f0;">if</span> (ctx->fp == <span style="color: #008b8b;">NULL</span>) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith(context,
|
|
QMCKL_ALLOCATION_FAILED,
|
|
<span style="color: #8b2252;">"qmckl_context_update_precision"</span>,
|
|
<span style="color: #8b2252;">"ctx->fp"</span>);
|
|
}
|
|
|
|
ctx->fp->precision = QMCKL_DEFAULT_PRECISION;
|
|
ctx->fp->range = QMCKL_DEFAULT_RANGE;
|
|
}
|
|
|
|
ctx->fp->precision = precision;
|
|
|
|
qmckl_unlock(context);
|
|
|
|
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
|
}
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int32_t</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_context_update_precision</span>(context, precision) <span style="color: #a020f0;">bind</span>(C)
|
|
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>), <span style="color: #a020f0;">intent</span>(in), <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int32_t</span>), <span style="color: #a020f0;">intent</span>(in), <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> precision</span>
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_context_update_precision</span>
|
|
<span style="color: #a020f0;">end interface</span>
|
|
</pre>
|
|
</div>
|
|
|
|
<p>
|
|
<code>qmckl_context_set_precision</code> returns a copy of the context with a
|
|
different precision parameter.
|
|
</p>
|
|
|
|
<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>) {
|
|
<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">new_context</span> = qmckl_context_copy(context);
|
|
<span style="color: #a020f0;">if</span> (new_context == 0) <span style="color: #a020f0;">return</span> 0;
|
|
|
|
<span style="color: #a020f0;">if</span> (qmckl_context_update_precision(new_context, precision) == QMCKL_FAILURE) <span style="color: #a020f0;">return</span> 0;
|
|
|
|
<span style="color: #a020f0;">return</span> new_context;
|
|
}
|
|
</pre>
|
|
</div>
|
|
|
|
<p>
|
|
<code>qmckl_context_get_precision</code> returns the value of the numerical precision in the context.
|
|
</p>
|
|
|
|
<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>) {
|
|
<span style="color: #a020f0;">if</span> (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith(context,
|
|
QMCKL_INVALID_CONTEXT,
|
|
<span style="color: #8b2252;">"qmckl_context_get_precision"</span>,
|
|
<span style="color: #8b2252;">""</span>);
|
|
}
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>*) context;
|
|
<span style="color: #a020f0;">if</span> (ctx->fp != <span style="color: #008b8b;">NULL</span>)
|
|
<span style="color: #a020f0;">return</span> ctx->fp->precision;
|
|
<span style="color: #a020f0;">else</span>
|
|
<span style="color: #a020f0;">return</span> QMCKL_DEFAULT_PRECISION;
|
|
}
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int32_t</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_context_get_precision</span>(context) <span style="color: #a020f0;">bind</span>(C)
|
|
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>), <span style="color: #a020f0;">intent</span>(in), <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_context_get_precision</span>
|
|
<span style="color: #a020f0;">end interface</span>
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org63c3be2" class="outline-3">
|
|
<h3 id="org63c3be2"><span class="section-number-3">4.2</span> Range</h3>
|
|
<div class="outline-text-3" id="text-4-2">
|
|
<p>
|
|
<code>qmckl_context_update_range</code> modifies the parameter for the numerical range in a given context.
|
|
</p>
|
|
|
|
<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>) {
|
|
|
|
<span style="color: #a020f0;">if</span> (qmckl_context_check(context) == QMCKL_NULL_CONTEXT)
|
|
<span style="color: #a020f0;">return</span> QMCKL_INVALID_CONTEXT;
|
|
|
|
<span style="color: #a020f0;">if</span> (range < 2) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith(context,
|
|
QMCKL_INVALID_ARG_2,
|
|
<span style="color: #8b2252;">"qmckl_context_update_range"</span>,
|
|
<span style="color: #8b2252;">"range < 2"</span>);
|
|
}
|
|
|
|
<span style="color: #a020f0;">if</span> (range > 11) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith(context,
|
|
QMCKL_INVALID_ARG_2,
|
|
<span style="color: #8b2252;">"qmckl_context_update_range"</span>,
|
|
<span style="color: #8b2252;">"range > 11"</span>);
|
|
}
|
|
|
|
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>*) context;
|
|
|
|
/* <span style="color: #b22222;">This should be always true </span>*/
|
|
assert (ctx != <span style="color: #008b8b;">NULL</span>);
|
|
|
|
qmckl_lock(context);
|
|
|
|
<span style="color: #a020f0;">if</span> (ctx->fp == <span style="color: #008b8b;">NULL</span>) {
|
|
|
|
ctx->fp = (<span style="color: #228b22;">qmckl_precision_struct</span>*)
|
|
qmckl_malloc(context, <span style="color: #a020f0;">sizeof</span>(qmckl_precision_struct));
|
|
|
|
<span style="color: #a020f0;">if</span> (ctx->fp == <span style="color: #008b8b;">NULL</span>) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith(context,
|
|
QMCKL_ALLOCATION_FAILED,
|
|
<span style="color: #8b2252;">"qmckl_context_update_range"</span>,
|
|
<span style="color: #8b2252;">"ctx->fp"</span>);
|
|
}
|
|
|
|
ctx->fp->precision = QMCKL_DEFAULT_PRECISION;
|
|
ctx->fp->range = QMCKL_DEFAULT_RANGE;
|
|
}
|
|
|
|
ctx->fp->range = range;
|
|
|
|
qmckl_unlock(context);
|
|
|
|
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
|
}
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int32_t</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_context_update_range</span>(context, range) <span style="color: #a020f0;">bind</span>(C)
|
|
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>), <span style="color: #a020f0;">intent</span>(in), <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int32_t</span>), <span style="color: #a020f0;">intent</span>(in), <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> range</span>
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_context_update_range</span>
|
|
<span style="color: #a020f0;">end interface</span>
|
|
</pre>
|
|
</div>
|
|
|
|
<p>
|
|
<code>qmckl_context_set_range</code> returns a copy of the context with a different precision parameter.
|
|
</p>
|
|
|
|
<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>) {
|
|
<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">new_context</span> = qmckl_context_copy(context);
|
|
<span style="color: #a020f0;">if</span> (new_context == 0) <span style="color: #a020f0;">return</span> 0;
|
|
|
|
<span style="color: #a020f0;">if</span> (qmckl_context_update_range(new_context, range) == QMCKL_FAILURE) <span style="color: #a020f0;">return</span> 0;
|
|
|
|
<span style="color: #a020f0;">return</span> new_context;
|
|
}
|
|
</pre>
|
|
</div>
|
|
|
|
<p>
|
|
<code>qmckl_context_get_range</code> returns the value of the numerical range in the context.
|
|
</p>
|
|
|
|
<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>) {
|
|
<span style="color: #a020f0;">if</span> (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith(context,
|
|
QMCKL_INVALID_CONTEXT,
|
|
<span style="color: #8b2252;">"qmckl_context_get_range"</span>,
|
|
<span style="color: #8b2252;">""</span>);
|
|
}
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>*) context;
|
|
<span style="color: #a020f0;">if</span> (ctx->fp != <span style="color: #008b8b;">NULL</span>)
|
|
<span style="color: #a020f0;">return</span> ctx->fp->range;
|
|
<span style="color: #a020f0;">else</span>
|
|
<span style="color: #a020f0;">return</span> QMCKL_DEFAULT_RANGE;
|
|
}
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
<div id="outline-container-org7e8d441" class="outline-3">
|
|
<h3 id="org7e8d441"><span class="section-number-3">4.3</span> Helper functions</h3>
|
|
<div class="outline-text-3" id="text-4-3">
|
|
<p>
|
|
<code>qmckl_context_get_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
|
</p>
|
|
|
|
<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>) {
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int</span> <span style="color: #a0522d;">precision</span> = qmckl_context_get_precision(context);
|
|
<span style="color: #a020f0;">return</span> 1. / (<span style="color: #228b22;">double</span>) (1L << (precision-1));
|
|
}
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
<div id="outline-container-org726b951" class="outline-2">
|
|
<h2 id="org726b951"><span class="section-number-2">5</span> <span class="todo TODO">TODO</span> Basis set</h2>
|
|
<div class="outline-text-2" id="text-5">
|
|
<p>
|
|
For H<sub>2</sub> with the following basis set,
|
|
</p>
|
|
|
|
<pre class="example">
|
|
HYDROGEN
|
|
S 5
|
|
1 3.387000E+01 6.068000E-03
|
|
2 5.095000E+00 4.530800E-02
|
|
3 1.159000E+00 2.028220E-01
|
|
4 3.258000E-01 5.039030E-01
|
|
5 1.027000E-01 3.834210E-01
|
|
S 1
|
|
1 3.258000E-01 1.000000E+00
|
|
S 1
|
|
1 1.027000E-01 1.000000E+00
|
|
P 1
|
|
1 1.407000E+00 1.000000E+00
|
|
P 1
|
|
1 3.880000E-01 1.000000E+00
|
|
D 1
|
|
1 1.057000E+00 1.0000000
|
|
</pre>
|
|
|
|
<p>
|
|
we have:
|
|
</p>
|
|
|
|
<pre class="example">
|
|
type = 'G'
|
|
shell_num = 12
|
|
prim_num = 20
|
|
SHELL_CENTER = [1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2]
|
|
SHELL_ANG_MOM = ['S', 'S', 'S', 'P', 'P', 'D', 'S', 'S', 'S', 'P', 'P', 'D']
|
|
SHELL_PRIM_NUM = [5, 1, 1, 1, 1, 1, 5, 1, 1, 1, 1, 1]
|
|
prim_index = [1, 6, 7, 8, 9, 10, 11, 16, 17, 18, 19, 20]
|
|
EXPONENT = [ 33.87, 5.095, 1.159, 0.3258, 0.1027, 0.3258, 0.1027,
|
|
1.407, 0.388, 1.057, 33.87, 5.095, 1.159, 0.3258, 0.1027,
|
|
0.3258, 0.1027, 1.407, 0.388, 1.057]
|
|
COEFFICIENT = [ 0.006068, 0.045308, 0.202822, 0.503903, 0.383421,
|
|
1.0, 1.0, 1.0, 1.0, 1.0, 0.006068, 0.045308, 0.202822,
|
|
0.503903, 0.383421, 1.0, 1.0, 1.0, 1.0, 1.0]
|
|
</pre>
|
|
</div>
|
|
|
|
<div id="outline-container-org8ce7135" class="outline-3">
|
|
<h3 id="org8ce7135"><span class="section-number-3">5.1</span> Data structure</h3>
|
|
<div class="outline-text-3" id="text-5-1">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c" id="orgd0c68c6"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_ao_basis_struct</span> {
|
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_num</span>;
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">prim_num</span>;
|
|
<span style="color: #228b22;">int64_t</span> * <span style="color: #a0522d;">shell_center</span>;
|
|
<span style="color: #228b22;">int32_t</span> * <span style="color: #a0522d;">shell_ang_mom</span>;
|
|
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">shell_factor</span>;
|
|
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">exponent</span> ;
|
|
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">coefficient</span> ;
|
|
<span style="color: #228b22;">int64_t</span> * <span style="color: #a0522d;">shell_prim_num</span>;
|
|
<span style="color: #228b22;">char</span> <span style="color: #a0522d;">type</span>;
|
|
|
|
} <span style="color: #228b22;">qmckl_ao_basis_struct</span>;
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org03947a0" class="outline-3">
|
|
<h3 id="org03947a0"><span class="section-number-3">5.2</span> <code>qmckl_context_update_ao_basis</code></h3>
|
|
<div class="outline-text-3" id="text-5-2">
|
|
<p>
|
|
Updates the data describing the AO basis set into the context.
|
|
</p>
|
|
|
|
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
<colgroup>
|
|
<col class="org-left" />
|
|
|
|
<col class="org-left" />
|
|
</colgroup>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"><code>type</code></td>
|
|
<td class="org-left">Gaussian or Slater</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>shell_num</code></td>
|
|
<td class="org-left">Number of shells</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>prim_num</code></td>
|
|
<td class="org-left">Total number of primitives</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>SHELL_CENTER(shell_num)</code></td>
|
|
<td class="org-left">Id of the nucleus on which the shell is centered</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>SHELL_ANG_MOM(shell_num)</code></td>
|
|
<td class="org-left">Id of the nucleus on which the shell is centered</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>SHELL_FACTOR(shell_num)</code></td>
|
|
<td class="org-left">Normalization factor for the shell</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>SHELL_PRIM_NUM(shell_num)</code></td>
|
|
<td class="org-left">Number of primitives in the shell</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>SHELL_PRIM_INDEX(shell_num)</code></td>
|
|
<td class="org-left">Address of the first primitive of the shelll in the <code>EXPONENT</code> array</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>EXPONENT(prim_num)</code></td>
|
|
<td class="org-left">Array of exponents</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>COEFFICIENT(prim_num)</code></td>
|
|
<td class="org-left">Array of coefficients</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
|
|
<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_ao_basis</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span> ,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span> <span style="color: #a0522d;">type</span> ,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_num</span> ,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">prim_num</span> ,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> * <span style="color: #a0522d;">SHELL_CENTER</span> ,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span> * <span style="color: #a0522d;">SHELL_ANG_MOM</span> ,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> * <span style="color: #a0522d;">SHELL_FACTOR</span> ,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> * <span style="color: #a0522d;">SHELL_PRIM_NUM</span> ,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> * <span style="color: #a0522d;">SHELL_PRIM_INDEX</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> * <span style="color: #a0522d;">EXPONENT</span> ,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> * <span style="color: #a0522d;">COEFFICIENT</span>);
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgc421adc" class="outline-4">
|
|
<h4 id="orgc421adc"><span class="section-number-4">5.2.1</span> Source</h4>
|
|
<div class="outline-text-4" id="text-5-2-1">
|
|
<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_ao_basis</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span> , <span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span> <span style="color: #a0522d;">type</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_num</span> , <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">prim_num</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> * <span style="color: #a0522d;">SHELL_CENTER</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span> * <span style="color: #a0522d;">SHELL_ANG_MOM</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> * <span style="color: #a0522d;">SHELL_FACTOR</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> * <span style="color: #a0522d;">SHELL_PRIM_NUM</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> * <span style="color: #a0522d;">SHELL_PRIM_INDEX</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> * <span style="color: #a0522d;">EXPONENT</span> , <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> * <span style="color: #a0522d;">COEFFICIENT</span>)
|
|
{
|
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>;
|
|
|
|
/* <span style="color: #b22222;">Check input </span>*/
|
|
|
|
<span style="color: #a020f0;">if</span> (type != <span style="color: #8b2252;">'G'</span> && type != <span style="color: #8b2252;">'S'</span>) <span style="color: #a020f0;">return</span> QMCKL_FAILURE;
|
|
<span style="color: #a020f0;">if</span> (shell_num <= 0) <span style="color: #a020f0;">return</span> QMCKL_FAILURE;
|
|
<span style="color: #a020f0;">if</span> (prim_num <= 0) <span style="color: #a020f0;">return</span> QMCKL_FAILURE;
|
|
<span style="color: #a020f0;">if</span> (prim_num < shell_num) <span style="color: #a020f0;">return</span> QMCKL_FAILURE;
|
|
|
|
<span style="color: #a020f0;">for</span> (i=0 ; i<shell_num ; i++) {
|
|
<span style="color: #a020f0;">if</span> (SHELL_CENTER[i] <= 0) <span style="color: #a020f0;">return</span> QMCKL_FAILURE;
|
|
<span style="color: #a020f0;">if</span> (SHELL_PRIM_NUM[i] <= 0) <span style="color: #a020f0;">return</span> QMCKL_FAILURE;
|
|
<span style="color: #a020f0;">if</span> (SHELL_ANG_MOM[i] < 0) <span style="color: #a020f0;">return</span> QMCKL_FAILURE;
|
|
<span style="color: #a020f0;">if</span> (SHELL_PRIM_INDEX[i] < 0) <span style="color: #a020f0;">return</span> QMCKL_FAILURE;
|
|
}
|
|
|
|
<span style="color: #a020f0;">for</span> (i=0 ; i<prim_num ; i++) {
|
|
<span style="color: #a020f0;">if</span> (EXPONENT[i] <= 0) <span style="color: #a020f0;">return</span> QMCKL_FAILURE;
|
|
}
|
|
|
|
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>*) context;
|
|
<span style="color: #a020f0;">if</span> (ctx == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> QMCKL_FAILURE;
|
|
|
|
<span style="color: #228b22;">qmckl_ao_basis_struct</span>* <span style="color: #a0522d;">basis</span> =
|
|
(<span style="color: #228b22;">qmckl_ao_basis_struct</span>*) <span style="color: #0000ff;">qmckl_malloc</span> (context, <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">qmckl_ao_basis_struct</span>));
|
|
<span style="color: #a020f0;">if</span> (basis == <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> QMCKL_ALLOCATION_FAILED;
|
|
|
|
|
|
/* <span style="color: #b22222;">Memory allocations </span>*/
|
|
|
|
assert (basis->shell_center == <span style="color: #008b8b;">NULL</span>);
|
|
basis->shell_center = (<span style="color: #228b22;">int64_t</span>*) qmckl_malloc (context, <span style="color: #228b22;">shell_num</span> * <span style="color: #a020f0;">sizeof</span>(int64_t));
|
|
<span style="color: #a020f0;">if</span> (basis->shell_center == <span style="color: #008b8b;">NULL</span>) {
|
|
qmckl_free(context, basis);
|
|
basis = <span style="color: #008b8b;">NULL</span>;
|
|
<span style="color: #a020f0;">return</span> QMCKL_FAILURE;
|
|
}
|
|
|
|
assert (basis->shell_ang_mom == <span style="color: #008b8b;">NULL</span>);
|
|
basis->shell_ang_mom = (<span style="color: #228b22;">int32_t</span>*) qmckl_malloc (context, <span style="color: #228b22;">shell_num</span> * <span style="color: #a020f0;">sizeof</span>(int32_t));
|
|
<span style="color: #a020f0;">if</span> (basis->shell_ang_mom == <span style="color: #008b8b;">NULL</span>) {
|
|
qmckl_free(context, basis->shell_center);
|
|
basis->shell_center = <span style="color: #008b8b;">NULL</span>;
|
|
qmckl_free(context, basis);
|
|
basis = <span style="color: #008b8b;">NULL</span>;
|
|
<span style="color: #a020f0;">return</span> QMCKL_FAILURE;
|
|
}
|
|
|
|
assert (basis->shell_prim_num == <span style="color: #008b8b;">NULL</span>);
|
|
basis->shell_prim_num= (<span style="color: #228b22;">int64_t</span>*) qmckl_malloc (context, <span style="color: #228b22;">shell_num</span> * <span style="color: #a020f0;">sizeof</span>(int64_t));
|
|
<span style="color: #a020f0;">if</span> (basis->shell_prim_num == <span style="color: #008b8b;">NULL</span>) {
|
|
qmckl_free(context, basis->shell_ang_mom);
|
|
basis->shell_ang_mom = <span style="color: #008b8b;">NULL</span>;
|
|
qmckl_free(context, basis->shell_center);
|
|
basis->shell_center = <span style="color: #008b8b;">NULL</span>;
|
|
qmckl_free(context, basis);
|
|
basis = <span style="color: #008b8b;">NULL</span>;
|
|
<span style="color: #a020f0;">return</span> QMCKL_FAILURE;
|
|
}
|
|
|
|
assert (basis->shell_factor == <span style="color: #008b8b;">NULL</span>);
|
|
basis->shell_factor = (<span style="color: #228b22;">double</span> *) qmckl_malloc (context, <span style="color: #228b22;">shell_num</span> * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span>));
|
|
<span style="color: #a020f0;">if</span> (basis->shell_factor == <span style="color: #008b8b;">NULL</span>) {
|
|
qmckl_free(context, basis->shell_prim_num);
|
|
basis->shell_prim_num = <span style="color: #008b8b;">NULL</span>;
|
|
qmckl_free(context, basis->shell_ang_mom);
|
|
basis->shell_ang_mom = <span style="color: #008b8b;">NULL</span>;
|
|
qmckl_free(context, basis->shell_center);
|
|
basis->shell_center = <span style="color: #008b8b;">NULL</span>;
|
|
qmckl_free(context, basis);
|
|
basis = <span style="color: #008b8b;">NULL</span>;
|
|
<span style="color: #a020f0;">return</span> QMCKL_FAILURE;
|
|
}
|
|
|
|
assert (basis->exponent == <span style="color: #008b8b;">NULL</span>);
|
|
basis->exponent = (<span style="color: #228b22;">double</span> *) qmckl_malloc (context, <span style="color: #228b22;">prim_num</span> * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span>));
|
|
<span style="color: #a020f0;">if</span> (basis->exponent == <span style="color: #008b8b;">NULL</span>) {
|
|
qmckl_free(context, basis->shell_factor);
|
|
basis->shell_factor = <span style="color: #008b8b;">NULL</span>;
|
|
qmckl_free(context, basis->shell_prim_num);
|
|
basis->shell_prim_num = <span style="color: #008b8b;">NULL</span>;
|
|
qmckl_free(context, basis->shell_ang_mom);
|
|
basis->shell_ang_mom = <span style="color: #008b8b;">NULL</span>;
|
|
qmckl_free(context, basis->shell_center);
|
|
basis->shell_center = <span style="color: #008b8b;">NULL</span>;
|
|
qmckl_free(context, basis);
|
|
basis = <span style="color: #008b8b;">NULL</span>;
|
|
<span style="color: #a020f0;">return</span> QMCKL_FAILURE;
|
|
}
|
|
|
|
assert (basis->coefficient == <span style="color: #008b8b;">NULL</span>);
|
|
basis->coefficient = (<span style="color: #228b22;">double</span> *) qmckl_malloc (context, <span style="color: #228b22;">prim_num</span> * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span>));
|
|
<span style="color: #a020f0;">if</span> (basis->coefficient == <span style="color: #008b8b;">NULL</span>) {
|
|
qmckl_free(context, basis->exponent);
|
|
basis->exponent = <span style="color: #008b8b;">NULL</span>;
|
|
qmckl_free(context, basis->shell_factor);
|
|
basis->shell_factor = <span style="color: #008b8b;">NULL</span>;
|
|
qmckl_free(context, basis->shell_prim_num);
|
|
basis->shell_prim_num = <span style="color: #008b8b;">NULL</span>;
|
|
qmckl_free(context, basis->shell_ang_mom);
|
|
basis->shell_ang_mom = <span style="color: #008b8b;">NULL</span>;
|
|
qmckl_free(context, basis->shell_center);
|
|
basis->shell_center = <span style="color: #008b8b;">NULL</span>;
|
|
qmckl_free(context, basis);
|
|
basis = <span style="color: #008b8b;">NULL</span>;
|
|
<span style="color: #a020f0;">return</span> QMCKL_FAILURE;
|
|
}
|
|
|
|
|
|
/* <span style="color: #b22222;">Assign data </span>*/
|
|
|
|
basis->type = type;
|
|
basis->shell_num = shell_num;
|
|
basis->prim_num = prim_num;
|
|
|
|
<span style="color: #a020f0;">for</span> (i=0 ; i<shell_num ; i++) {
|
|
basis->shell_center [i] = SHELL_CENTER [i];
|
|
basis->shell_ang_mom [i] = SHELL_ANG_MOM [i];
|
|
basis->shell_prim_num[i] = SHELL_PRIM_NUM[i];
|
|
basis->shell_factor [i] = SHELL_FACTOR [i];
|
|
}
|
|
|
|
<span style="color: #a020f0;">for</span> (i=0 ; i<prim_num ; i++) {
|
|
basis->exponent [i] = EXPONENT[i];
|
|
basis->coefficient[i] = COEFFICIENT[i];
|
|
}
|
|
|
|
ctx->ao_basis = basis;
|
|
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
|
}
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orge6b3490" class="outline-4">
|
|
<h4 id="orge6b3490"><span class="section-number-4">5.2.2</span> Fortran interface</h4>
|
|
<div class="outline-text-4" id="text-5-2-2">
|
|
<div class="org-src-container">
|
|
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int32_t</span>)<span style="color: #a0522d;"> function qmckl_context_update_ao_basis(context, </span><span style="color: #a020f0;">&</span>
|
|
typ, shell_num, prim_num, SHELL_CENTER, SHELL_ANG_MOM, SHELL_FACTOR, <span style="color: #a020f0;">&</span>
|
|
SHELL_PRIM_NUM, SHELL_PRIM_INDEX, EXPONENT, COEFFICIENT) <span style="color: #a020f0;">bind</span>(C)
|
|
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>), <span style="color: #a020f0;">intent</span>(in), <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
|
<span style="color: #228b22;">character</span>(<span style="color: #008b8b;">c_char</span>) , <span style="color: #a020f0;">intent</span>(in), <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> typ</span>
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>), <span style="color: #a020f0;">intent</span>(in), <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> shell_num</span>
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>), <span style="color: #a020f0;">intent</span>(in), <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> prim_num</span>
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> SHELL_CENTER(shell_num)</span>
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int32_t</span>), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> SHELL_ANG_MOM(shell_num)</span>
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> SHELL_FACTOR(shell_num)</span>
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> SHELL_PRIM_NUM(shell_num)</span>
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> SHELL_PRIM_INDEX(shell_num)</span>
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> EXPONENT(prim_num)</span>
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> COEFFICIENT(prim_num)</span>
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_context_update_ao_basis</span>
|
|
<span style="color: #a020f0;">end interface</span>
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org2e8acd6" class="outline-4">
|
|
<h4 id="org2e8acd6"><span class="section-number-4">5.2.3</span> <span class="todo TODO">TODO</span> Test</h4>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org8a4e904" class="outline-3">
|
|
<h3 id="org8a4e904"><span class="section-number-3">5.3</span> <code>qmckl_context_set_ao_basis</code></h3>
|
|
<div class="outline-text-3" id="text-5-3">
|
|
<p>
|
|
Sets the data describing the AO basis set into the context.
|
|
</p>
|
|
|
|
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
<colgroup>
|
|
<col class="org-left" />
|
|
|
|
<col class="org-left" />
|
|
</colgroup>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"><code>type</code></td>
|
|
<td class="org-left">Gaussian or Slater</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>shell_num</code></td>
|
|
<td class="org-left">Number of shells</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>prim_num</code></td>
|
|
<td class="org-left">Total number of primitives</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>SHELL_CENTER(shell_num)</code></td>
|
|
<td class="org-left">Id of the nucleus on which the shell is centered</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>SHELL_ANG_MOM(shell_num)</code></td>
|
|
<td class="org-left">Id of the nucleus on which the shell is centered</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>SHELL_FACTOR(shell_num)</code></td>
|
|
<td class="org-left">Normalization factor for the shell</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>SHELL_PRIM_NUM(shell_num)</code></td>
|
|
<td class="org-left">Number of primitives in the shell</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>SHELL_PRIM_INDEX(shell_num)</code></td>
|
|
<td class="org-left">Address of the first primitive of the shelll in the <code>EXPONENT</code> array</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>EXPONENT(prim_num)</code></td>
|
|
<td class="org-left">Array of exponents</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>COEFFICIENT(prim_num)</code></td>
|
|
<td class="org-left">Array of coefficients</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_context</span>
|
|
<span style="color: #0000ff;">qmckl_context_set_ao_basis</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span> , <span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span> <span style="color: #a0522d;">type</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_num</span> , <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">prim_num</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> * <span style="color: #a0522d;">SHELL_CENTER</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span> * <span style="color: #a0522d;">SHELL_ANG_MOM</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> * <span style="color: #a0522d;">SHELL_FACTOR</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> * <span style="color: #a0522d;">SHELL_PRIM_NUM</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> * <span style="color: #a0522d;">SHELL_PRIM_INDEX</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> * <span style="color: #a0522d;">EXPONENT</span> , <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> * <span style="color: #a0522d;">COEFFICIENT</span>);
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgf7bcf78" class="outline-4">
|
|
<h4 id="orgf7bcf78"><span class="section-number-4">5.3.1</span> Source</h4>
|
|
<div class="outline-text-4" id="text-5-3-1">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_context</span>
|
|
<span style="color: #0000ff;">qmckl_context_set_ao_basis</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span> , <span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span> <span style="color: #a0522d;">type</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_num</span> , <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">prim_num</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> * <span style="color: #a0522d;">SHELL_CENTER</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span> * <span style="color: #a0522d;">SHELL_ANG_MOM</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> * <span style="color: #a0522d;">SHELL_FACTOR</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> * <span style="color: #a0522d;">SHELL_PRIM_NUM</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> * <span style="color: #a0522d;">SHELL_PRIM_INDEX</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> * <span style="color: #a0522d;">EXPONENT</span> , <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> * <span style="color: #a0522d;">COEFFICIENT</span>)
|
|
{
|
|
|
|
<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">new_context</span> = qmckl_context_copy(context);
|
|
<span style="color: #a020f0;">if</span> (new_context == 0) <span style="color: #a020f0;">return</span> 0;
|
|
|
|
<span style="color: #a020f0;">if</span> (qmckl_context_update_ao_basis(new_context, type, shell_num, prim_num,
|
|
SHELL_CENTER, SHELL_ANG_MOM, SHELL_FACTOR,
|
|
SHELL_PRIM_NUM, SHELL_PRIM_INDEX, EXPONENT,
|
|
COEFFICIENT
|
|
) == QMCKL_FAILURE)
|
|
<span style="color: #a020f0;">return</span> 0;
|
|
|
|
<span style="color: #a020f0;">return</span> new_context;
|
|
}
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org35cd041" class="outline-4">
|
|
<h4 id="org35cd041"><span class="section-number-4">5.3.2</span> Fortran interface</h4>
|
|
<div class="outline-text-4" id="text-5-3-2">
|
|
<div class="org-src-container">
|
|
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>)<span style="color: #a0522d;"> function qmckl_context_set_ao_basis(context, </span><span style="color: #a020f0;">&</span>
|
|
typ, shell_num, prim_num, SHELL_CENTER, SHELL_ANG_MOM, SHELL_FACTOR, <span style="color: #a020f0;">&</span>
|
|
SHELL_PRIM_NUM, SHELL_PRIM_INDEX, EXPONENT, COEFFICIENT) <span style="color: #a020f0;">bind</span>(C)
|
|
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>), <span style="color: #a020f0;">intent</span>(in), <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
|
<span style="color: #228b22;">character</span>(<span style="color: #008b8b;">c_char</span>) , <span style="color: #a020f0;">intent</span>(in), <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> typ</span>
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>), <span style="color: #a020f0;">intent</span>(in), <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> shell_num</span>
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>), <span style="color: #a020f0;">intent</span>(in), <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> prim_num</span>
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> SHELL_CENTER(shell_num)</span>
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int32_t</span>), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> SHELL_ANG_MOM(shell_num)</span>
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> SHELL_FACTOR(shell_num)</span>
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> SHELL_PRIM_NUM(shell_num)</span>
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> SHELL_PRIM_INDEX(shell_num)</span>
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> EXPONENT(prim_num)</span>
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> COEFFICIENT(prim_num)</span>
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_context_set_ao_basis</span>
|
|
<span style="color: #a020f0;">end interface</span>
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org970a631" class="outline-4">
|
|
<h4 id="org970a631"><span class="section-number-4">5.3.3</span> <span class="todo TODO">TODO</span> Test</h4>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
<div id="postamble" class="status">
|
|
<p class="author">Author: TREX CoE</p>
|
|
<p class="date">Created: 2021-03-23 Tue 21:25</p>
|
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
|
</div>
|
|
</body>
|
|
</html>
|