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<title>Context</title>
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<body>
<div id="content">
<h1 class="title">Context</h1>
<div id="table-of-contents">
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#sec-1">1. Context</a>
<ul>
<li>
<ul>
<li><a href="#sec-1-0-1">1.0.1. Source</a></li>
</ul>
</li>
<li><a href="#sec-1-1">1.1. <code>qmckl_context_check</code></a>
<ul>
<li><a href="#sec-1-1-1">1.1.1. Header</a></li>
<li><a href="#sec-1-1-2">1.1.2. Source</a></li>
</ul>
</li>
<li><a href="#sec-1-2">1.2. <code>qmckl_context_create</code></a>
<ul>
<li><a href="#sec-1-2-1">1.2.1. Header</a></li>
<li><a href="#sec-1-2-2">1.2.2. Source</a></li>
<li><a href="#sec-1-2-3">1.2.3. Fortran interface</a></li>
</ul>
</li>
<li><a href="#sec-1-3">1.3. <code>qmckl_context_copy</code></a>
<ul>
<li><a href="#sec-1-3-1">1.3.1. Header</a></li>
<li><a href="#sec-1-3-2">1.3.2. Source</a></li>
<li><a href="#sec-1-3-3">1.3.3. Fortran interface</a></li>
</ul>
</li>
<li><a href="#sec-1-4">1.4. <code>qmckl_context_previous</code></a>
<ul>
<li><a href="#sec-1-4-1">1.4.1. Header</a></li>
<li><a href="#sec-1-4-2">1.4.2. Source</a></li>
<li><a href="#sec-1-4-3">1.4.3. Fortran interface</a></li>
</ul>
</li>
<li><a href="#sec-1-5">1.5. <code>qmckl_context_destroy</code></a>
<ul>
<li><a href="#sec-1-5-1">1.5.1. Header</a></li>
<li><a href="#sec-1-5-2">1.5.2. Source</a></li>
<li><a href="#sec-1-5-3">1.5.3. Fortran interface</a></li>
</ul>
</li>
</ul>
</li>
<li><a href="#sec-2">2. Precision</a>
<ul>
<li><a href="#sec-2-1">2.1. <code>qmckl_context_update_precision</code></a>
<ul>
<li><a href="#sec-2-1-1">2.1.1. Header</a></li>
<li><a href="#sec-2-1-2">2.1.2. Source</a></li>
<li><a href="#sec-2-1-3">2.1.3. Fortran interface</a></li>
</ul>
</li>
<li><a href="#sec-2-2">2.2. <code>qmckl_context_update_range</code></a>
<ul>
<li><a href="#sec-2-2-1">2.2.1. Header</a></li>
<li><a href="#sec-2-2-2">2.2.2. Source</a></li>
<li><a href="#sec-2-2-3">2.2.3. Fortran interface</a></li>
</ul>
</li>
<li><a href="#sec-2-3">2.3. <code>qmckl_context_set_precision</code></a>
<ul>
<li><a href="#sec-2-3-1">2.3.1. Header</a></li>
<li><a href="#sec-2-3-2">2.3.2. Source</a></li>
<li><a href="#sec-2-3-3">2.3.3. Fortran interface</a></li>
</ul>
</li>
<li><a href="#sec-2-4">2.4. <code>qmckl_context_set_range</code></a>
<ul>
<li><a href="#sec-2-4-1">2.4.1. Header</a></li>
<li><a href="#sec-2-4-2">2.4.2. Source</a></li>
<li><a href="#sec-2-4-3">2.4.3. Fortran interface</a></li>
</ul>
</li>
<li><a href="#sec-2-5">2.5. <code>qmckl_context_get_precision</code></a>
<ul>
<li><a href="#sec-2-5-1">2.5.1. Header</a></li>
<li><a href="#sec-2-5-2">2.5.2. Source</a></li>
<li><a href="#sec-2-5-3">2.5.3. Fortran interface</a></li>
</ul>
</li>
<li><a href="#sec-2-6">2.6. <code>qmckl_context_get_range</code></a>
<ul>
<li><a href="#sec-2-6-1">2.6.1. Header</a></li>
<li><a href="#sec-2-6-2">2.6.2. Source</a></li>
<li><a href="#sec-2-6-3">2.6.3. Fortran interface</a></li>
</ul>
</li>
<li><a href="#sec-2-7">2.7. <code>qmckl_context_get_epsilon</code></a>
<ul>
<li><a href="#sec-2-7-1">2.7.1. Header</a></li>
<li><a href="#sec-2-7-2">2.7.2. Source</a></li>
<li><a href="#sec-2-7-3">2.7.3. Fortran interface</a></li>
</ul>
</li>
</ul>
</li>
<li><a href="#sec-3">3. Info about the molecular system</a>
<ul>
<li><a href="#sec-3-1">3.1. <span class="todo TODO">TODO</span> <code>qmckl_context_set_nucl_coord</code></a></li>
<li><a href="#sec-3-2">3.2. <span class="todo TODO">TODO</span> <code>qmckl_context_set_nucl_charge</code></a></li>
<li><a href="#sec-3-3">3.3. <span class="todo TODO">TODO</span> <code>qmckl_context_set_elec_num</code></a></li>
</ul>
</li>
</ul>
</div>
</div>
<p>
This file is written in C because it is more natural to express the context in
C than in Fortran.
</p>
<p>
3 files are produced:
</p>
<ul class="org-ul">
<li>a header file : <code>qmckl_context.h</code>
</li>
<li>a source file : <code>qmckl_context.c</code>
</li>
<li>a test file : <code>test_qmckl_context.c</code>
</li>
</ul>
<div id="outline-container-sec-1" class="outline-2">
<h2 id="sec-1"><span class="section-number-2">1</span> Context</h2>
<div class="outline-text-2" id="text-1">
<p>
The context variable is a handle for the state of the library, and
is stored in the following data structure, which can't be seen
outside of the library. To simplify compatibility with other
languages, the pointer to the internal data structure is converted
into a 64-bit signed integer, defined in the <code>qmckl_context</code> type.
A value of 0 for the context is equivalent to a <code>NULL</code> pointer.
</p>
</div>
<div id="outline-container-sec-1-0-1" class="outline-4">
<h4 id="sec-1-0-1"><span class="section-number-4">1.0.1</span> Source</h4>
<div class="outline-text-4" id="text-1-0-1">
<div class="org-src-container">
<pre class="src src-C">typedef struct qmckl_context_struct {
struct qmckl_context_struct * prev;
uint32_t tag;
int32_t precision;
int32_t range;
} qmckl_context_struct;
#define VALID_TAG 0xBEEFFACE
#define INVALID_TAG 0xDEADBEEF
</pre>
</div>
<p>
The tag is used internally to check if the memory domain pointed by
a pointer is a valid context.
</p>
</div>
</div>
<div id="outline-container-sec-1-1" class="outline-3">
<h3 id="sec-1-1"><span class="section-number-3">1.1</span> <code>qmckl_context_check</code></h3>
<div class="outline-text-3" id="text-1-1">
<p>
Checks if the domain pointed by the pointer is a valid context.
Returns the input <code>qmckl_context</code> if the context is valid, 0 otherwise.
</p>
</div>
<div id="outline-container-sec-1-1-1" class="outline-4">
<h4 id="sec-1-1-1"><span class="section-number-4">1.1.1</span> Header</h4>
<div class="outline-text-4" id="text-1-1-1">
<div class="org-src-container">
<pre class="src src-C">qmckl_context qmckl_context_check(const qmckl_context context) ;
</pre>
</div>
</div>
</div>
<div id="outline-container-sec-1-1-2" class="outline-4">
<h4 id="sec-1-1-2"><span class="section-number-4">1.1.2</span> Source</h4>
<div class="outline-text-4" id="text-1-1-2">
<div class="org-src-container">
<pre class="src src-C">qmckl_context qmckl_context_check(const qmckl_context context) {
if (context == (qmckl_context) 0) return (qmckl_context) 0;
const qmckl_context_struct * ctx = (qmckl_context_struct*) context;
if (ctx-&gt;tag != VALID_TAG) return (qmckl_context) 0;
return context;
}
</pre>
</div>
</div>
</div>
</div>
<div id="outline-container-sec-1-2" class="outline-3">
<h3 id="sec-1-2"><span class="section-number-3">1.2</span> <code>qmckl_context_create</code></h3>
<div class="outline-text-3" id="text-1-2">
<p>
To create a new context, use <code>qmckl_context_create()</code>.
</p>
<ul class="org-ul">
<li>On success, returns a pointer to a context using the <code>qmckl_context</code> type
</li>
<li>Returns 0 upon failure to allocate the internal data structure
</li>
</ul>
</div>
<div id="outline-container-sec-1-2-1" class="outline-4">
<h4 id="sec-1-2-1"><span class="section-number-4">1.2.1</span> Header</h4>
<div class="outline-text-4" id="text-1-2-1">
<div class="org-src-container">
<pre class="src src-C">qmckl_context qmckl_context_create();
</pre>
</div>
</div>
</div>
<div id="outline-container-sec-1-2-2" class="outline-4">
<h4 id="sec-1-2-2"><span class="section-number-4">1.2.2</span> Source</h4>
<div class="outline-text-4" id="text-1-2-2">
<div class="org-src-container">
<pre class="src src-C">qmckl_context qmckl_context_create() {
qmckl_context_struct* context =
(qmckl_context_struct*) qmckl_malloc ((qmckl_context) 0, sizeof(qmckl_context_struct));
if (context == NULL) {
return (qmckl_context) 0;
}
context-&gt;prev = NULL;
context-&gt;precision = QMCKL_DEFAULT_PRECISION;
context-&gt;range = QMCKL_DEFAULT_RANGE;
context-&gt;tag = VALID_TAG;
return (qmckl_context) context;
}
</pre>
</div>
</div>
</div>
<div id="outline-container-sec-1-2-3" class="outline-4">
<h4 id="sec-1-2-3"><span class="section-number-4">1.2.3</span> Fortran interface</h4>
<div class="outline-text-4" id="text-1-2-3">
<div class="org-src-container">
<pre class="src src-f90">interface
integer (c_int64_t) function qmckl_context_create() bind(C)
use, intrinsic :: iso_c_binding
end function qmckl_context_create
end interface
</pre>
</div>
</div>
</div>
</div>
<div id="outline-container-sec-1-3" class="outline-3">
<h3 id="sec-1-3"><span class="section-number-3">1.3</span> <code>qmckl_context_copy</code></h3>
<div class="outline-text-3" id="text-1-3">
<p>
This function makes a shallow copy of the current context.
</p>
<ul class="org-ul">
<li>Copying the 0-valued context returns 0
</li>
<li>On success, returns a pointer to the new context using the <code>qmckl_context</code> type
</li>
<li>Returns 0 upon failure to allocate the internal data structure
for the new context
</li>
</ul>
</div>
<div id="outline-container-sec-1-3-1" class="outline-4">
<h4 id="sec-1-3-1"><span class="section-number-4">1.3.1</span> Header</h4>
<div class="outline-text-4" id="text-1-3-1">
<div class="org-src-container">
<pre class="src src-C">qmckl_context qmckl_context_copy(const qmckl_context context);
</pre>
</div>
</div>
</div>
<div id="outline-container-sec-1-3-2" class="outline-4">
<h4 id="sec-1-3-2"><span class="section-number-4">1.3.2</span> Source</h4>
<div class="outline-text-4" id="text-1-3-2">
<div class="org-src-container">
<pre class="src src-C">qmckl_context qmckl_context_copy(const qmckl_context context) {
const qmckl_context checked_context = qmckl_context_check(context);
if (checked_context == (qmckl_context) 0) {
return (qmckl_context) 0;
}
qmckl_context_struct* old_context = (qmckl_context_struct*) checked_context;
qmckl_context_struct* new_context =
(qmckl_context_struct*) qmckl_malloc (context, sizeof(qmckl_context_struct));
if (new_context == NULL) {
return (qmckl_context) 0;
}
new_context-&gt;prev = old_context;
new_context-&gt;precision = old_context-&gt;precision;
new_context-&gt;range = old_context-&gt;range;
new_context-&gt;tag = VALID_TAG;
return (qmckl_context) new_context;
}
</pre>
</div>
</div>
</div>
<div id="outline-container-sec-1-3-3" class="outline-4">
<h4 id="sec-1-3-3"><span class="section-number-4">1.3.3</span> Fortran interface</h4>
<div class="outline-text-4" id="text-1-3-3">
<div class="org-src-container">
<pre class="src src-f90">interface
integer (c_int64_t) function qmckl_context_copy(context) bind(C)
use, intrinsic :: iso_c_binding
integer (c_int64_t), intent(in), value :: context
end function qmckl_context_copy
end interface
</pre>
</div>
</div>
</div>
</div>
<div id="outline-container-sec-1-4" class="outline-3">
<h3 id="sec-1-4"><span class="section-number-3">1.4</span> <code>qmckl_context_previous</code></h3>
<div class="outline-text-3" id="text-1-4">
<p>
Returns the previous context
</p>
<ul class="org-ul">
<li>On success, returns the ancestor of the current context
</li>
<li>Returns 0 for the initial context
</li>
<li>Returns 0 for the 0-valued context
</li>
</ul>
</div>
<div id="outline-container-sec-1-4-1" class="outline-4">
<h4 id="sec-1-4-1"><span class="section-number-4">1.4.1</span> Header</h4>
<div class="outline-text-4" id="text-1-4-1">
<div class="org-src-container">
<pre class="src src-C">qmckl_context qmckl_context_previous(const qmckl_context context);
</pre>
</div>
</div>
</div>
<div id="outline-container-sec-1-4-2" class="outline-4">
<h4 id="sec-1-4-2"><span class="section-number-4">1.4.2</span> Source</h4>
<div class="outline-text-4" id="text-1-4-2">
<div class="org-src-container">
<pre class="src src-C">qmckl_context qmckl_context_previous(const qmckl_context context) {
const qmckl_context checked_context = qmckl_context_check(context);
if (checked_context == (qmckl_context) 0) {
return (qmckl_context) 0;
}
const qmckl_context_struct* ctx = (qmckl_context_struct*) checked_context;
return qmckl_context_check((qmckl_context) ctx-&gt;prev);
}
</pre>
</div>
</div>
</div>
<div id="outline-container-sec-1-4-3" class="outline-4">
<h4 id="sec-1-4-3"><span class="section-number-4">1.4.3</span> Fortran interface</h4>
<div class="outline-text-4" id="text-1-4-3">
<div class="org-src-container">
<pre class="src src-f90">interface
integer (c_int64_t) function qmckl_context_previous(context) bind(C)
use, intrinsic :: iso_c_binding
integer (c_int64_t), intent(in), value :: context
end function qmckl_context_previous
end interface
</pre>
</div>
</div>
</div>
</div>
<div id="outline-container-sec-1-5" class="outline-3">
<h3 id="sec-1-5"><span class="section-number-3">1.5</span> <code>qmckl_context_destroy</code></h3>
<div class="outline-text-3" id="text-1-5">
<p>
Destroys the current context, leaving the ancestors untouched.
</p>
<ul class="org-ul">
<li>Succeeds if the current context is properly destroyed
</li>
<li>Fails otherwise
</li>
<li>Fails if the 0-valued context is given in argument
</li>
<li>Fails if the the pointer is not a valid context
</li>
</ul>
</div>
<div id="outline-container-sec-1-5-1" class="outline-4">
<h4 id="sec-1-5-1"><span class="section-number-4">1.5.1</span> Header</h4>
<div class="outline-text-4" id="text-1-5-1">
<div class="org-src-container">
<pre class="src src-C">qmckl_exit_code qmckl_context_destroy(qmckl_context context);
</pre>
</div>
</div>
</div>
<div id="outline-container-sec-1-5-2" class="outline-4">
<h4 id="sec-1-5-2"><span class="section-number-4">1.5.2</span> Source</h4>
<div class="outline-text-4" id="text-1-5-2">
<div class="org-src-container">
<pre class="src src-C">qmckl_exit_code qmckl_context_destroy(const qmckl_context context) {
const qmckl_context checked_context = qmckl_context_check(context);
if (checked_context == (qmckl_context) 0) return QMCKL_FAILURE;
qmckl_context_struct* ctx = (qmckl_context_struct*) context;
if (ctx == NULL) return QMCKL_FAILURE;
ctx-&gt;tag = INVALID_TAG;
qmckl_free(ctx);
return QMCKL_SUCCESS;
}
</pre>
</div>
</div>
</div>
<div id="outline-container-sec-1-5-3" class="outline-4">
<h4 id="sec-1-5-3"><span class="section-number-4">1.5.3</span> Fortran interface</h4>
<div class="outline-text-4" id="text-1-5-3">
<div class="org-src-container">
<pre class="src src-f90">interface
integer (c_int32_t) function qmckl_context_destroy(context) bind(C)
use, intrinsic :: iso_c_binding
integer (c_int64_t), intent(in), value :: context
end function qmckl_context_destroy
end interface
</pre>
</div>
</div>
</div>
</div>
</div>
<div id="outline-container-sec-2" class="outline-2">
<h2 id="sec-2"><span class="section-number-2">2</span> Precision</h2>
<div class="outline-text-2" id="text-2">
<p>
The following functions set and get the expected required precision
and range. <code>precision</code> should be an integer between 2 and 53, and
<code>range</code> should be 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-sec-2-1" class="outline-3">
<h3 id="sec-2-1"><span class="section-number-3">2.1</span> <code>qmckl_context_update_precision</code></h3>
<div class="outline-text-3" id="text-2-1">
</div><div id="outline-container-sec-2-1-1" class="outline-4">
<h4 id="sec-2-1-1"><span class="section-number-4">2.1.1</span> Header</h4>
<div class="outline-text-4" id="text-2-1-1">
<div class="org-src-container">
<pre class="src src-C">qmckl_exit_code qmckl_context_update_precision(const qmckl_context context, const int precision);
</pre>
</div>
</div>
</div>
<div id="outline-container-sec-2-1-2" class="outline-4">
<h4 id="sec-2-1-2"><span class="section-number-4">2.1.2</span> Source</h4>
<div class="outline-text-4" id="text-2-1-2">
<div class="org-src-container">
<pre class="src src-C">qmckl_exit_code qmckl_context_update_precision(const qmckl_context context, const int precision) {
if (precision &lt; 2) return QMCKL_FAILURE;
if (precision &gt; 53) return QMCKL_FAILURE;
qmckl_context_struct* ctx = (qmckl_context_struct*) context;
if (ctx == NULL) return QMCKL_FAILURE;
ctx-&gt;precision = precision;
return QMCKL_SUCCESS;
}
</pre>
</div>
</div>
</div>
<div id="outline-container-sec-2-1-3" class="outline-4">
<h4 id="sec-2-1-3"><span class="section-number-4">2.1.3</span> Fortran interface</h4>
<div class="outline-text-4" id="text-2-1-3">
<div class="org-src-container">
<pre class="src src-f90">interface
integer (c_int32_t) function qmckl_context_update_precision(context, precision) bind(C)
use, intrinsic :: iso_c_binding
integer (c_int64_t), intent(in), value :: context
integer (c_int32_t), intent(in), value :: precision
end function qmckl_context_update_precision
end interface
</pre>
</div>
</div>
</div>
</div>
<div id="outline-container-sec-2-2" class="outline-3">
<h3 id="sec-2-2"><span class="section-number-3">2.2</span> <code>qmckl_context_update_range</code></h3>
<div class="outline-text-3" id="text-2-2">
</div><div id="outline-container-sec-2-2-1" class="outline-4">
<h4 id="sec-2-2-1"><span class="section-number-4">2.2.1</span> Header</h4>
<div class="outline-text-4" id="text-2-2-1">
<div class="org-src-container">
<pre class="src src-C">qmckl_exit_code qmckl_context_update_range(const qmckl_context context, const int range);
</pre>
</div>
</div>
</div>
<div id="outline-container-sec-2-2-2" class="outline-4">
<h4 id="sec-2-2-2"><span class="section-number-4">2.2.2</span> Source</h4>
<div class="outline-text-4" id="text-2-2-2">
<div class="org-src-container">
<pre class="src src-C">qmckl_exit_code qmckl_context_update_range(const qmckl_context context, const int range) {
if (range &lt; 2) return QMCKL_FAILURE;
if (range &gt; 11) return QMCKL_FAILURE;
qmckl_context_struct* ctx = (qmckl_context_struct*) context;
if (ctx == NULL) return QMCKL_FAILURE;
ctx-&gt;range = range;
return QMCKL_SUCCESS;
}
</pre>
</div>
</div>
</div>
<div id="outline-container-sec-2-2-3" class="outline-4">
<h4 id="sec-2-2-3"><span class="section-number-4">2.2.3</span> Fortran interface</h4>
<div class="outline-text-4" id="text-2-2-3">
<div class="org-src-container">
<pre class="src src-f90">interface
integer (c_int32_t) function qmckl_context_update_range(context, range) bind(C)
use, intrinsic :: iso_c_binding
integer (c_int64_t), intent(in), value :: context
integer (c_int32_t), intent(in), value :: range
end function qmckl_context_update_range
end interface
</pre>
</div>
</div>
</div>
</div>
<div id="outline-container-sec-2-3" class="outline-3">
<h3 id="sec-2-3"><span class="section-number-3">2.3</span> <code>qmckl_context_set_precision</code></h3>
<div class="outline-text-3" id="text-2-3">
</div><div id="outline-container-sec-2-3-1" class="outline-4">
<h4 id="sec-2-3-1"><span class="section-number-4">2.3.1</span> Header</h4>
<div class="outline-text-4" id="text-2-3-1">
<div class="org-src-container">
<pre class="src src-C">qmckl_context qmckl_context_set_precision(const qmckl_context context, const int precision);
</pre>
</div>
</div>
</div>
<div id="outline-container-sec-2-3-2" class="outline-4">
<h4 id="sec-2-3-2"><span class="section-number-4">2.3.2</span> Source</h4>
<div class="outline-text-4" id="text-2-3-2">
<div class="org-src-container">
<pre class="src src-C">qmckl_context qmckl_context_set_precision(const qmckl_context context, const int precision) {
qmckl_context new_context = qmckl_context_copy(context);
if (new_context == 0) return 0;
if (qmckl_context_update_precision(context, precision) == QMCKL_FAILURE) return 0;
return new_context;
}
</pre>
</div>
</div>
</div>
<div id="outline-container-sec-2-3-3" class="outline-4">
<h4 id="sec-2-3-3"><span class="section-number-4">2.3.3</span> Fortran interface</h4>
<div class="outline-text-4" id="text-2-3-3">
<div class="org-src-container">
<pre class="src src-f90">interface
integer (c_int32_t) function qmckl_context_set_precision(context, precision) bind(C)
use, intrinsic :: iso_c_binding
integer (c_int64_t), intent(in), value :: context
integer (c_int32_t), intent(in), value :: precision
end function qmckl_context_set_precision
end interface
</pre>
</div>
</div>
</div>
</div>
<div id="outline-container-sec-2-4" class="outline-3">
<h3 id="sec-2-4"><span class="section-number-3">2.4</span> <code>qmckl_context_set_range</code></h3>
<div class="outline-text-3" id="text-2-4">
</div><div id="outline-container-sec-2-4-1" class="outline-4">
<h4 id="sec-2-4-1"><span class="section-number-4">2.4.1</span> Header</h4>
<div class="outline-text-4" id="text-2-4-1">
<div class="org-src-container">
<pre class="src src-C">qmckl_context qmckl_context_set_range(const qmckl_context context, const int range);
</pre>
</div>
</div>
</div>
<div id="outline-container-sec-2-4-2" class="outline-4">
<h4 id="sec-2-4-2"><span class="section-number-4">2.4.2</span> Source</h4>
<div class="outline-text-4" id="text-2-4-2">
<div class="org-src-container">
<pre class="src src-C">qmckl_context qmckl_context_set_range(const qmckl_context context, const int range) {
qmckl_context new_context = qmckl_context_copy(context);
if (new_context == 0) return 0;
if (qmckl_context_update_range(context, range) == QMCKL_FAILURE) return 0;
return new_context;
}
</pre>
</div>
</div>
</div>
<div id="outline-container-sec-2-4-3" class="outline-4">
<h4 id="sec-2-4-3"><span class="section-number-4">2.4.3</span> Fortran interface</h4>
<div class="outline-text-4" id="text-2-4-3">
<div class="org-src-container">
<pre class="src src-f90">interface
integer (c_int32_t) function qmckl_context_set_range(context, range) bind(C)
use, intrinsic :: iso_c_binding
integer (c_int64_t), intent(in), value :: context
integer (c_int32_t), intent(in), value :: range
end function qmckl_context_set_range
end interface
</pre>
</div>
</div>
</div>
</div>
<div id="outline-container-sec-2-5" class="outline-3">
<h3 id="sec-2-5"><span class="section-number-3">2.5</span> <code>qmckl_context_get_precision</code></h3>
<div class="outline-text-3" id="text-2-5">
</div><div id="outline-container-sec-2-5-1" class="outline-4">
<h4 id="sec-2-5-1"><span class="section-number-4">2.5.1</span> Header</h4>
<div class="outline-text-4" id="text-2-5-1">
<div class="org-src-container">
<pre class="src src-C">int32_t qmckl_context_get_precision(const qmckl_context context);
</pre>
</div>
</div>
</div>
<div id="outline-container-sec-2-5-2" class="outline-4">
<h4 id="sec-2-5-2"><span class="section-number-4">2.5.2</span> Source</h4>
<div class="outline-text-4" id="text-2-5-2">
<div class="org-src-container">
<pre class="src src-C">int qmckl_context_get_precision(const qmckl_context context) {
const qmckl_context_struct* ctx = (qmckl_context_struct*) context;
return ctx-&gt;precision;
}
</pre>
</div>
</div>
</div>
<div id="outline-container-sec-2-5-3" class="outline-4">
<h4 id="sec-2-5-3"><span class="section-number-4">2.5.3</span> Fortran interface</h4>
<div class="outline-text-4" id="text-2-5-3">
<div class="org-src-container">
<pre class="src src-f90">interface
integer (c_int32_t) function qmckl_context_get_precision(context) bind(C)
use, intrinsic :: iso_c_binding
integer (c_int64_t), intent(in), value :: context
end function qmckl_context_get_precision
end interface
</pre>
</div>
</div>
</div>
</div>
<div id="outline-container-sec-2-6" class="outline-3">
<h3 id="sec-2-6"><span class="section-number-3">2.6</span> <code>qmckl_context_get_range</code></h3>
<div class="outline-text-3" id="text-2-6">
</div><div id="outline-container-sec-2-6-1" class="outline-4">
<h4 id="sec-2-6-1"><span class="section-number-4">2.6.1</span> Header</h4>
<div class="outline-text-4" id="text-2-6-1">
<div class="org-src-container">
<pre class="src src-C">int32_t qmckl_context_get_range(const qmckl_context context);
</pre>
</div>
</div>
</div>
<div id="outline-container-sec-2-6-2" class="outline-4">
<h4 id="sec-2-6-2"><span class="section-number-4">2.6.2</span> Source</h4>
<div class="outline-text-4" id="text-2-6-2">
<div class="org-src-container">
<pre class="src src-C">int qmckl_context_get_range(const qmckl_context context) {
const qmckl_context_struct* ctx = (qmckl_context_struct*) context;
return ctx-&gt;range;
}
</pre>
</div>
</div>
</div>
<div id="outline-container-sec-2-6-3" class="outline-4">
<h4 id="sec-2-6-3"><span class="section-number-4">2.6.3</span> Fortran interface</h4>
<div class="outline-text-4" id="text-2-6-3">
<div class="org-src-container">
<pre class="src src-f90">interface
integer (c_int32_t) function qmckl_context_get_range(context) bind(C)
use, intrinsic :: iso_c_binding
integer (c_int64_t), intent(in), value :: context
end function qmckl_context_get_range
end interface
</pre>
</div>
</div>
</div>
</div>
<div id="outline-container-sec-2-7" class="outline-3">
<h3 id="sec-2-7"><span class="section-number-3">2.7</span> <code>qmckl_context_get_epsilon</code></h3>
<div class="outline-text-3" id="text-2-7">
<p>
Returns \(\epsilon = 2 / \log_{10} 2^{n-1}\) where <code>n</code> is the precision
</p>
</div>
<div id="outline-container-sec-2-7-1" class="outline-4">
<h4 id="sec-2-7-1"><span class="section-number-4">2.7.1</span> Header</h4>
<div class="outline-text-4" id="text-2-7-1">
<div class="org-src-container">
<pre class="src src-C">double qmckl_context_get_epsilon(const qmckl_context context);
</pre>
</div>
</div>
</div>
<div id="outline-container-sec-2-7-2" class="outline-4">
<h4 id="sec-2-7-2"><span class="section-number-4">2.7.2</span> Source</h4>
<div class="outline-text-4" id="text-2-7-2">
<div class="org-src-container">
<pre class="src src-C">double qmckl_context_get_epsilon(const qmckl_context context) {
const qmckl_context_struct* ctx = (qmckl_context_struct*) context;
return 1.0 / ((double) ((int64_t) 1 &lt;&lt; (ctx-&gt;precision-1)));
}
</pre>
</div>
</div>
</div>
<div id="outline-container-sec-2-7-3" class="outline-4">
<h4 id="sec-2-7-3"><span class="section-number-4">2.7.3</span> Fortran interface</h4>
<div class="outline-text-4" id="text-2-7-3">
<div class="org-src-container">
<pre class="src src-f90">interface
real (c_double) function qmckl_context_get_epsilon(context) bind(C)
use, intrinsic :: iso_c_binding
integer (c_int64_t), intent(in), value :: context
end function qmckl_context_get_epsilon
end interface
</pre>
</div>
</div>
</div>
</div>
</div>
<div id="outline-container-sec-3" class="outline-2">
<h2 id="sec-3"><span class="section-number-2">3</span> Info about the molecular system</h2>
<div class="outline-text-2" id="text-3">
</div><div id="outline-container-sec-3-1" class="outline-3">
<h3 id="sec-3-1"><span class="section-number-3">3.1</span> <span class="todo TODO">TODO</span> <code>qmckl_context_set_nucl_coord</code></h3>
</div>
<div id="outline-container-sec-3-2" class="outline-3">
<h3 id="sec-3-2"><span class="section-number-3">3.2</span> <span class="todo TODO">TODO</span> <code>qmckl_context_set_nucl_charge</code></h3>
</div>
<div id="outline-container-sec-3-3" class="outline-3">
<h3 id="sec-3-3"><span class="section-number-3">3.3</span> <span class="todo TODO">TODO</span> <code>qmckl_context_set_elec_num</code></h3>
</div>
</div>
</div>
<div id="postamble" class="status">
<p class="date">Created: 2020-11-04 Wed 23:47</p>
<p class="creator"><a href="http://www.gnu.org/software/emacs/">Emacs</a> 25.2.2 (<a href="http://orgmode.org">Org</a> mode 8.2.10)</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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