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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">Atomic Orbitals</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="#org7c41ccb">1. Introduction</a></li>
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<li><a href="#org66f2b99">2. Context</a>
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<ul>
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<li><a href="#org410c932">2.1. Constant data</a>
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<ul>
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<li><a href="#org25955ec">2.1.1. Initialization functions</a>
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<ul>
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<li><a href="#org2d1cb05">2.1.1.1. C interface</a></li>
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<li><a href="#orgb6cb2d6">2.1.1.2. Fortran interface</a></li>
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</ul>
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</li>
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<li><a href="#orga9f6551">2.1.2. Access functions</a>
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<ul>
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<li><a href="#orgce0aacb">2.1.2.1. C interface</a></li>
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<li><a href="#orge891558">2.1.2.2. Fortran interface</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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<li><a href="#org0796900">2.2. Computed data</a>
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<ul>
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<li><a href="#org5a9fa39">2.2.1. After initialization</a></li>
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<li><a href="#orgf3eb4c4">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
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<li><a href="#org5f8c9c7">2.2.3. Access functions</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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<li><a href="#orgd5e2694">3. Radial part</a>
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<ul>
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<li><a href="#orga6c8405">3.1. General functions for Gaussian basis functions</a></li>
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<li><a href="#org392e14d">3.2. Computation of primitives</a></li>
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<li><a href="#org945cca5">3.3. Computation of shells</a></li>
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</ul>
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</li>
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<li><a href="#org27da11b">4. Polynomial part</a>
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<ul>
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<li><a href="#org9b8b808">4.1. General functions for Powers of \(x-X_i\)</a></li>
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<li><a href="#org6d33d56">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
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</ul>
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</li>
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<li><a href="#orgd6efc3d">5. Combining radial and polynomial parts</a>
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<ul>
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<li><a href="#orgffd133a">5.1. Determination of nucleus ranges</a></li>
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<li><a href="#org1c2cc61">5.2. Values only</a>
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<ul>
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<li><a href="#org8ac7a82">5.2.1. Unoptimized version</a></li>
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<li><a href="#org0946ac9">5.2.2. HPC version</a></li>
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<li><a href="#org30c6a36">5.2.3. Interfaces</a></li>
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</ul>
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</li>
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<li><a href="#orgb413cac">5.3. Value, gradients, Laplacian</a>
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<ul>
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<li><a href="#org11f7df7">5.3.1. Reference version</a></li>
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<li><a href="#org47b8bf2">5.3.2. HPC version</a></li>
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<li><a href="#org2b98700">5.3.3. Interfaces</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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<div id="outline-container-org7c41ccb" class="outline-2">
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<h2 id="org7c41ccb"><span class="section-number-2">1</span> Introduction</h2>
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<div class="outline-text-2" id="text-1">
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<p>
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The atomic basis set is defined as a list of shells. Each shell \(s\) is
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centered on a nucleus \(A\), possesses a given angular momentum \(l\) and a
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|
radial function \(R_s\). The radial function is a linear combination of
|
|
<i>primitive</i> functions that can be of type Slater (\(p=1\)) or
|
|
Gaussian (\(p=2\)):
|
|
</p>
|
|
|
|
<p>
|
|
\[
|
|
R_s(\mathbf{r}) = \mathcal{N}_s |\mathbf{r}-\mathbf{R}_A|^{n_s}
|
|
\sum_{k=1}^{N_{\text{prim}}} a_{ks}\, f_{ks}
|
|
\exp \left( - \gamma_{ks} | \mathbf{r}-\mathbf{R}_A | ^p \right).
|
|
\]
|
|
</p>
|
|
|
|
<p>
|
|
In the case of Gaussian functions, \(n_s\) is always zero. The
|
|
normalization factor \(\mathcal{N}_s\) ensures that all the functions of
|
|
the shell are normalized (integrate) to unity. Usually, basis sets are
|
|
given a combination of normalized primitives, so the normalization
|
|
coefficients of the primitives, \(f_{ks}\), need also to be provided.
|
|
</p>
|
|
|
|
<p>
|
|
Atomic orbitals (AOs) are defined as
|
|
</p>
|
|
|
|
<p>
|
|
\[
|
|
\chi_i (\mathbf{r}) = \mathcal{M}_i\, P_{\eta(i)}(\mathbf{r})\, R_{\theta(i)} (\mathbf{r})
|
|
\]
|
|
</p>
|
|
|
|
<p>
|
|
where \(\theta(i)\) returns the shell on which the AO is expanded, and
|
|
\(\eta(i)\) denotes which angular function is chosen and \(P\) are the
|
|
generating functions of the given angular momentum \(\eta(i)\). Here,
|
|
the parameter \(\mathcal{M}_i\) is an extra parameter which allows the
|
|
normalization of the different functions of the same shell to be
|
|
different, as in GAMESS for example.
|
|
</p>
|
|
|
|
<p>
|
|
In this section we describe first how the basis set is stored in the
|
|
context, and then we present the kernels used to compute the values,
|
|
gradients and Laplacian of the atomic basis functions.
|
|
</p>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org66f2b99" class="outline-2">
|
|
<h2 id="org66f2b99"><span class="section-number-2">2</span> Context</h2>
|
|
<div class="outline-text-2" id="text-2">
|
|
</div>
|
|
<div id="outline-container-org410c932" class="outline-3">
|
|
<h3 id="org410c932"><span class="section-number-3">2.1</span> Constant data</h3>
|
|
<div class="outline-text-3" id="text-2-1">
|
|
<p>
|
|
The following arrays are stored in the context, and need to be set
|
|
when initializing the library:
|
|
</p>
|
|
|
|
<table id="orgb0b2eaf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
<colgroup>
|
|
<col class="org-left" />
|
|
|
|
<col class="org-left" />
|
|
|
|
<col class="org-left" />
|
|
</colgroup>
|
|
<thead>
|
|
<tr>
|
|
<th scope="col" class="org-left">Variable</th>
|
|
<th scope="col" class="org-left">Type</th>
|
|
<th scope="col" class="org-left">Description</th>
|
|
</tr>
|
|
</thead>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"><code>type</code></td>
|
|
<td class="org-left"><code>char</code></td>
|
|
<td class="org-left">Gaussian (<code>'G'</code>) or Slater (<code>'S'</code>)</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>shell_num</code></td>
|
|
<td class="org-left"><code>int64_t</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"><code>int64_t</code></td>
|
|
<td class="org-left">Total number of primitives</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>nucleus_index</code></td>
|
|
<td class="org-left"><code>int64_t[nucl_num]</code></td>
|
|
<td class="org-left">Index of the first shell of each nucleus</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>nucleus_shell_num</code></td>
|
|
<td class="org-left"><code>int64_t[nucl_num]</code></td>
|
|
<td class="org-left">Number of shells per nucleus</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>shell_ang_mom</code></td>
|
|
<td class="org-left"><code>int32_t[shell_num]</code></td>
|
|
<td class="org-left">Angular momentum of each shell</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>shell_prim_num</code></td>
|
|
<td class="org-left"><code>int64_t[shell_num]</code></td>
|
|
<td class="org-left">Number of primitives in each shell</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>shell_prim_index</code></td>
|
|
<td class="org-left"><code>int64_t[shell_num]</code></td>
|
|
<td class="org-left">Address of the first primitive of each shell in the <code>EXPONENT</code> array</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>shell_factor</code></td>
|
|
<td class="org-left"><code>double[shell_num]</code></td>
|
|
<td class="org-left">Normalization factor for each shell</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>exponent</code></td>
|
|
<td class="org-left"><code>double[prim_num]</code></td>
|
|
<td class="org-left">Array of exponents</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>coefficient</code></td>
|
|
<td class="org-left"><code>double[prim_num]</code></td>
|
|
<td class="org-left">Array of coefficients</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>prim_factor</code></td>
|
|
<td class="org-left"><code>double[prim_num]</code></td>
|
|
<td class="org-left">Normalization factors of the primtives</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>ao_num</code></td>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left">Number of AOs</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>ao_cartesian</code></td>
|
|
<td class="org-left"><code>bool</code></td>
|
|
<td class="org-left">If true, use polynomials. Otherwise, use spherical harmonics</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>ao_factor</code></td>
|
|
<td class="org-left"><code>double[ao_num]</code></td>
|
|
<td class="org-left">Normalization factor of the AO</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
|
|
<p>
|
|
The following data is computed when the basis is finalized:
|
|
</p>
|
|
|
|
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
<colgroup>
|
|
<col class="org-left" />
|
|
|
|
<col class="org-left" />
|
|
|
|
<col class="org-left" />
|
|
</colgroup>
|
|
<thead>
|
|
<tr>
|
|
<th scope="col" class="org-left">Variable</th>
|
|
<th scope="col" class="org-left">Type</th>
|
|
<th scope="col" class="org-left">Description</th>
|
|
</tr>
|
|
</thead>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"><code>nucleus_prim_index</code></td>
|
|
<td class="org-left"><code>int64_t[nucl_num+1]</code></td>
|
|
<td class="org-left">Index of the first primitive of each nucleus</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>nucleus_max_ang_mom</code></td>
|
|
<td class="org-left"><code>int32_t[nucl_num]</code></td>
|
|
<td class="org-left">Maximum angular momentum of each nucleus</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>coefficient_normalized~</code></td>
|
|
<td class="org-left"><code>double[prim_num]</code></td>
|
|
<td class="org-left">Normalized array of coefficients</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>ao_ang_mom</code></td>
|
|
<td class="org-left"><code>int32_t[ao_num]</code></td>
|
|
<td class="org-left">Angular momentum of the shell to which the AO belongs</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>ao_nucl</code></td>
|
|
<td class="org-left"><code>int64_t[ao_num]</code></td>
|
|
<td class="org-left">Nucleus on which the AO is centered</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>nucleus_range</code></td>
|
|
<td class="org-left"><code>double[nucl_num]</code></td>
|
|
<td class="org-left">Used to compute the distance beyond which all Gaussian AOs are zero, depending on the precision</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
|
|
<p>
|
|
For H<sub>2</sub> with the following basis set,
|
|
</p>
|
|
|
|
<pre class="example" id="basis">
|
|
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" id="params">
|
|
type = 'G'
|
|
shell_num = 12
|
|
prim_num = 20
|
|
ao_num = 30
|
|
|
|
nucleus_index = [0 , 6]
|
|
|
|
shell_ang_mom = [0, 0, 0, 1, 1, 2, 0, 0, 0, 1, 1, 2]
|
|
shell_factor = [ 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.]
|
|
shell_prim_num = [5, 1, 1, 1, 1, 1, 5, 1, 1, 1, 1, 1]
|
|
shell_prim_index = [0 , 5 , 6 , 7 , 8 , 9 , 10, 15, 16, 17, 18, 19]
|
|
|
|
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]
|
|
|
|
prim_factor = [ 1.0006253235944540e+01, 2.4169531573445120e+00, 7.9610924849766440e-01
|
|
3.0734305383061117e-01, 1.2929684417481876e-01, 3.0734305383061117e-01,
|
|
1.2929684417481876e-01, 2.1842769845268308e+00, 4.3649547399719840e-01,
|
|
1.8135965626177861e+00, 1.0006253235944540e+01, 2.4169531573445120e+00,
|
|
7.9610924849766440e-01, 3.0734305383061117e-01, 1.2929684417481876e-01,
|
|
3.0734305383061117e-01, 1.2929684417481876e-01, 2.1842769845268308e+00,
|
|
4.3649547399719840e-01, 1.8135965626177861e+00 ]
|
|
</pre>
|
|
|
|
<p>
|
|
A scalar variable <code>$V$</code> present in this table can be set or get by
|
|
calling the functions:
|
|
</p>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-C" id="org21c09f7"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
<span style="color: #a020f0;">const</span> $type_of_V$ $V$);
|
|
|
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_$V$</span> ( <span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
$type_of_V$ <span style="color: #a020f0;">const</span> $V$);
|
|
</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_set_ao_basis_$V$</span> (context, $V$)<span style="color: #a0522d;"> </span><span style="color: #a020f0;">&</span>
|
|
<span style="color: #a020f0;">bind</span>(C)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
|
<span style="color: #a020f0;">import</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</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>
|
|
$f_type_of_V$ , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> :: $V$
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span>
|
|
<span style="color: #a020f0;">end interface</span>
|
|
|
|
<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_get_ao_basis_$V$</span> (context, $V$)<span style="color: #a0522d;"> </span><span style="color: #a020f0;">&</span>
|
|
<span style="color: #a020f0;">bind</span>(C)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
|
<span style="color: #a020f0;">import</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</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>
|
|
$f_type_of_V$ , <span style="color: #a020f0;">intent</span>(out) :: $V$
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_get_ao_basis_$V$</span>
|
|
<span style="color: #a020f0;">end interface</span>
|
|
</pre>
|
|
</div>
|
|
<p>
|
|
For array variables, use the rule:
|
|
</p>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-C" id="org10a92b8"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
<span style="color: #a020f0;">const</span> $type_of_V$ $V$,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
|
|
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_$V$</span> ( <span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
$type_of_V$ <span style="color: #a020f0;">const</span> $V$,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
|
</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: #a0522d;"> function qmckl_set_ao_basis_$V$ (context, </span><span style="color: #a020f0;">&</span>
|
|
$V$, size_max) <span style="color: #a020f0;">bind</span>(C)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
|
<span style="color: #a020f0;">import</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</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>
|
|
$f_type_of_V$ , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> :: $V$
|
|
<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;"> size_max</span>
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span>
|
|
<span style="color: #a020f0;">end interface</span>
|
|
|
|
<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_get_ao_basis_$V$ (context, </span><span style="color: #a020f0;">&</span>
|
|
$V$, size_max) <span style="color: #a020f0;">bind</span>(C)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
|
<span style="color: #a020f0;">import</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</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>
|
|
$f_type_of_V$ , <span style="color: #a020f0;">intent</span>(out) :: $V$
|
|
<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;"> size_max</span>
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_get_ao_basis_$V$</span>
|
|
<span style="color: #a020f0;">end interface</span>
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org25955ec" class="outline-4">
|
|
<h4 id="org25955ec"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
|
<div class="outline-text-4" id="text-2-1-1">
|
|
<p>
|
|
<code>size_max</code> is the dimension of the input array, which should be
|
|
equal of larger than the value given in the table of section <a href="#org66f2b99">2</a>.
|
|
</p>
|
|
</div>
|
|
|
|
<div id="outline-container-org2d1cb05" class="outline-5">
|
|
<h5 id="org2d1cb05"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
|
<div class="outline-text-5" id="text-2-1-1-1">
|
|
<p>
|
|
To set the basis set, all the following functions need to be
|
|
called.
|
|
</p>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_set_ao_basis_type</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;">basis_type</span>);
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_set_ao_basis_shell_num</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_num</span>);
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_set_ao_basis_prim_num</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">prim_num</span>);
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_set_ao_basis_nucleus_shell_num</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">nucleus_shell_num</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_set_ao_basis_nucleus_index</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">nucleus_index</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_set_ao_basis_shell_ang_mom</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</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;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_set_ao_basis_shell_prim_num</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</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;">size_max</span>);
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_set_ao_basis_shell_prim_index</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</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;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_set_ao_basis_shell_factor</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">shell_factor</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_set_ao_basis_exponent</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">exponent</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_set_ao_basis_coefficient</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coefficient</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_set_ao_basis_prim_factor</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">prim_factor</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_set_ao_basis_ao_num</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span>);
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_set_ao_basis_ao_factor</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_factor</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_set_ao_basis_cartesian</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">bool</span> <span style="color: #a0522d;">cartesian</span>);
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgb6cb2d6" class="outline-5">
|
|
<h5 id="orgb6cb2d6"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
|
<div class="outline-text-5" id="text-2-1-1-2">
|
|
<div class="org-src-container">
|
|
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
|
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>)<span style="color: #a0522d;"> function qmckl_set_ao_basis_type (context, </span><span style="color: #a020f0;">&</span>
|
|
basis_type) <span style="color: #a020f0;">bind</span>(C)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
|
<span style="color: #a020f0;">import</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</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;"> basis_type</span>
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_set_ao_basis_type</span>
|
|
<span style="color: #a020f0;">end interface</span>
|
|
|
|
<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_set_ao_basis_shell_num(context, </span><span style="color: #a020f0;">&</span>
|
|
num) <span style="color: #a020f0;">bind</span>(C)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
|
<span style="color: #a020f0;">import</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</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_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> num</span>
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_set_ao_basis_shell_num</span>
|
|
<span style="color: #a020f0;">end interface</span>
|
|
|
|
<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_set_ao_basis_prim_num(context, </span><span style="color: #a020f0;">&</span>
|
|
num) <span style="color: #a020f0;">bind</span>(C)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
|
<span style="color: #a020f0;">import</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</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_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> num</span>
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_set_ao_basis_prim_num</span>
|
|
<span style="color: #a020f0;">end interface</span>
|
|
|
|
<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_set_ao_basis_nucleus_index(context, </span><span style="color: #a020f0;">&</span>
|
|
idx, size_max) <span style="color: #a020f0;">bind</span>(C)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
|
<span style="color: #a020f0;">import</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</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_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> idx(*)</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;"> size_max</span>
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_set_ao_basis_nucleus_index</span>
|
|
<span style="color: #a020f0;">end interface</span>
|
|
|
|
<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_set_ao_basis_nucleus_shell_num(context, </span><span style="color: #a020f0;">&</span>
|
|
shell_num, size_max) <span style="color: #a020f0;">bind</span>(C)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
|
<span style="color: #a020f0;">import</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</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_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) ::<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;"> size_max</span>
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_set_ao_basis_nucleus_shell_num</span>
|
|
<span style="color: #a020f0;">end interface</span>
|
|
|
|
<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_set_ao_basis_shell_ang_mom(context, </span><span style="color: #a020f0;">&</span>
|
|
shell_ang_mom, size_max) <span style="color: #a020f0;">bind</span>(C)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
|
<span style="color: #a020f0;">import</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</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: #a0522d;"> shell_ang_mom(*)</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;"> size_max</span>
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_set_ao_basis_shell_ang_mom</span>
|
|
<span style="color: #a020f0;">end interface</span>
|
|
|
|
<span style="color: #a020f0;">interface</span>
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|
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>)<span style="color: #a0522d;"> function qmckl_set_ao_basis_shell_prim_num(context, </span><span style="color: #a020f0;">&</span>
|
|
shell_prim_num, size_max) <span style="color: #a020f0;">bind</span>(C)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
|
<span style="color: #a020f0;">import</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</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_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> shell_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: #a020f0;">value</span> ::<span style="color: #a0522d;"> size_max</span>
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_set_ao_basis_shell_prim_num</span>
|
|
<span style="color: #a020f0;">end interface</span>
|
|
|
|
<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_set_ao_basis_shell_prim_index(context, </span><span style="color: #a020f0;">&</span>
|
|
shell_prim_index, size_max) <span style="color: #a020f0;">bind</span>(C)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
|
<span style="color: #a020f0;">import</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</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_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> shell_prim_index(*)</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;"> size_max</span>
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_set_ao_basis_shell_prim_index</span>
|
|
<span style="color: #a020f0;">end interface</span>
|
|
|
|
<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_set_ao_basis_shell_factor(context, </span><span style="color: #a020f0;">&</span>
|
|
shell_factor, size_max) <span style="color: #a020f0;">bind</span>(C)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
|
<span style="color: #a020f0;">import</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</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;">real</span> (<span style="color: #008b8b;">c_double</span>) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> shell_factor(*)</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;"> size_max</span>
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_set_ao_basis_shell_factor</span>
|
|
<span style="color: #a020f0;">end interface</span>
|
|
|
|
<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_set_ao_basis_exponent(context, </span><span style="color: #a020f0;">&</span>
|
|
exponent, size_max) <span style="color: #a020f0;">bind</span>(C)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
|
<span style="color: #a020f0;">import</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</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;">real</span> (<span style="color: #008b8b;">c_double</span>) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> exponent(*)</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;"> size_max</span>
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_set_ao_basis_exponent</span>
|
|
<span style="color: #a020f0;">end interface</span>
|
|
|
|
<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_set_ao_basis_coefficient(context, </span><span style="color: #a020f0;">&</span>
|
|
coefficient, size_max) <span style="color: #a020f0;">bind</span>(C)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
|
<span style="color: #a020f0;">import</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</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;">real</span> (<span style="color: #008b8b;">c_double</span>) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coefficient(*)</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;"> size_max</span>
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_set_ao_basis_coefficient</span>
|
|
<span style="color: #a020f0;">end interface</span>
|
|
|
|
<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_set_ao_basis_prim_factor(context, </span><span style="color: #a020f0;">&</span>
|
|
prim_factor, size_max) <span style="color: #a020f0;">bind</span>(C)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
|
<span style="color: #a020f0;">import</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</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;">real</span> (<span style="color: #008b8b;">c_double</span>) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> prim_factor(*)</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;"> size_max</span>
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_set_ao_basis_prim_factor</span>
|
|
<span style="color: #a020f0;">end interface</span>
|
|
|
|
<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_set_ao_basis_ao_num(context, </span><span style="color: #a020f0;">&</span>
|
|
num) <span style="color: #a020f0;">bind</span>(C)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
|
<span style="color: #a020f0;">import</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</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_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> num</span>
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_set_ao_basis_ao_num</span>
|
|
<span style="color: #a020f0;">end interface</span>
|
|
|
|
<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_set_ao_basis_cartesian(context, </span><span style="color: #a020f0;">&</span>
|
|
cartesian) <span style="color: #a020f0;">bind</span>(C)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
|
<span style="color: #a020f0;">import</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</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;">logical</span> (<span style="color: #008b8b;">c_bool</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> cartesian</span>
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_set_ao_basis_cartesian</span>
|
|
<span style="color: #a020f0;">end interface</span>
|
|
|
|
<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_set_ao_basis_ao_factor(context, </span><span style="color: #a020f0;">&</span>
|
|
ao_factor, size_max) <span style="color: #a020f0;">bind</span>(C)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
|
<span style="color: #a020f0;">import</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</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;">real</span> (<span style="color: #008b8b;">c_double</span>) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ao_factor(*)</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;"> size_max</span>
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_set_ao_basis_ao_factor</span>
|
|
<span style="color: #a020f0;">end interface</span>
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orga9f6551" class="outline-4">
|
|
<h4 id="orga9f6551"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
|
<div class="outline-text-4" id="text-2-1-2">
|
|
<p>
|
|
<code>size_max</code> is the dimension of the input array, which should be
|
|
equal of larger than the value given in the table of section <a href="#org66f2b99">2</a>.
|
|
</p>
|
|
</div>
|
|
|
|
<div id="outline-container-orgce0aacb" class="outline-5">
|
|
<h5 id="orgce0aacb"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
|
<div class="outline-text-5" id="text-2-1-2-1">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_get_ao_basis_type</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
<span style="color: #228b22;">char</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">basis_type</span>);
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_get_ao_basis_shell_num</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
<span style="color: #228b22;">int64_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">shell_num</span>);
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_get_ao_basis_prim_num</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
<span style="color: #228b22;">int64_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">prim_num</span>);
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_get_ao_basis_nucleus_shell_num</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
<span style="color: #228b22;">int64_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">nucleus_shell_num</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_get_ao_basis_nucleus_index</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
<span style="color: #228b22;">int64_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">nucleus_index</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_get_ao_basis_shell_ang_mom</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
<span style="color: #228b22;">int32_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">shell_ang_mom</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_get_ao_basis_shell_prim_num</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
<span style="color: #228b22;">int64_t</span>* <span style="color: #a020f0;">const</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;">size_max</span>);
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_get_ao_basis_shell_prim_index</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
<span style="color: #228b22;">int64_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">shell_prim_index</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_get_ao_basis_shell_factor</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">shell_factor</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_get_ao_basis_exponent</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">exponent</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_get_ao_basis_coefficient</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">coefficient</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_get_ao_basis_prim_factor</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">prim_factor</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_get_ao_basis_ao_num</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
<span style="color: #228b22;">int64_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ao_num</span>);
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_get_ao_basis_ao_factor</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ao_factor</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
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</pre>
|
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</div>
|
|
|
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<p>
|
|
When all the data for the AOs have been provided, the following
|
|
function returns <code>true</code>.
|
|
</p>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_ao_basis_provided</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orge891558" class="outline-5">
|
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<h5 id="orge891558"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
|
<div class="outline-text-5" id="text-2-1-2-2">
|
|
<div class="org-src-container">
|
|
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
|
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>)<span style="color: #a0522d;"> function qmckl_get_ao_basis_type (context, </span><span style="color: #a020f0;">&</span>
|
|
basis_type) <span style="color: #a020f0;">bind</span>(C)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
|
<span style="color: #a020f0;">import</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</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>(out) ::<span style="color: #a0522d;"> basis_type</span>
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_get_ao_basis_type</span>
|
|
<span style="color: #a020f0;">end interface</span>
|
|
|
|
<span style="color: #a020f0;">interface</span>
|
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<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>)<span style="color: #a0522d;"> function qmckl_get_ao_basis_shell_num(context, </span><span style="color: #a020f0;">&</span>
|
|
num) <span style="color: #a020f0;">bind</span>(C)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
|
<span style="color: #a020f0;">import</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</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_int64_t</span>) , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> num</span>
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_get_ao_basis_shell_num</span>
|
|
<span style="color: #a020f0;">end interface</span>
|
|
|
|
<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_get_ao_basis_prim_num(context, </span><span style="color: #a020f0;">&</span>
|
|
num) <span style="color: #a020f0;">bind</span>(C)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
|
<span style="color: #a020f0;">import</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</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_int64_t</span>) , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> num</span>
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_get_ao_basis_prim_num</span>
|
|
<span style="color: #a020f0;">end interface</span>
|
|
|
|
<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_get_ao_basis_nucleus_shell_num(context, </span><span style="color: #a020f0;">&</span>
|
|
shell_num, size_max) <span style="color: #a020f0;">bind</span>(C)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
|
<span style="color: #a020f0;">import</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</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_int64_t</span>) , <span style="color: #a020f0;">intent</span>(out) ::<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;"> size_max</span>
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_get_ao_basis_nucleus_shell_num</span>
|
|
<span style="color: #a020f0;">end interface</span>
|
|
|
|
<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_get_ao_basis_nucleus_index(context, </span><span style="color: #a020f0;">&</span>
|
|
idx, size_max) <span style="color: #a020f0;">bind</span>(C)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
|
<span style="color: #a020f0;">import</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</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_int64_t</span>) , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> idx(*)</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;"> size_max</span>
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_get_ao_basis_nucleus_index</span>
|
|
<span style="color: #a020f0;">end interface</span>
|
|
|
|
<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_get_ao_basis_shell_ang_mom(context, </span><span style="color: #a020f0;">&</span>
|
|
shell_ang_mom, size_max) <span style="color: #a020f0;">bind</span>(C)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
|
<span style="color: #a020f0;">import</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</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>(out) ::<span style="color: #a0522d;"> shell_ang_mom(*)</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;"> size_max</span>
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_get_ao_basis_shell_ang_mom</span>
|
|
<span style="color: #a020f0;">end interface</span>
|
|
|
|
<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_get_ao_basis_shell_prim_num(context, </span><span style="color: #a020f0;">&</span>
|
|
shell_prim_num, size_max) <span style="color: #a020f0;">bind</span>(C)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
|
<span style="color: #a020f0;">import</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</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_int64_t</span>) , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> shell_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: #a020f0;">value</span> ::<span style="color: #a0522d;"> size_max</span>
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_get_ao_basis_shell_prim_num</span>
|
|
<span style="color: #a020f0;">end interface</span>
|
|
|
|
<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_get_ao_basis_shell_prim_index(context, </span><span style="color: #a020f0;">&</span>
|
|
shell_prim_index, size_max) <span style="color: #a020f0;">bind</span>(C)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
|
<span style="color: #a020f0;">import</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</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_int64_t</span>) , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> shell_prim_index(*)</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;"> size_max</span>
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_get_ao_basis_shell_prim_index</span>
|
|
<span style="color: #a020f0;">end interface</span>
|
|
|
|
<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_get_ao_basis_shell_factor(context, </span><span style="color: #a020f0;">&</span>
|
|
shell_factor, size_max) <span style="color: #a020f0;">bind</span>(C)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
|
<span style="color: #a020f0;">import</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</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;">real</span> (<span style="color: #008b8b;">c_double</span>) , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> shell_factor(*)</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;"> size_max</span>
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_get_ao_basis_shell_factor</span>
|
|
<span style="color: #a020f0;">end interface</span>
|
|
|
|
<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_get_ao_basis_exponent(context, </span><span style="color: #a020f0;">&</span>
|
|
exponent, size_max) <span style="color: #a020f0;">bind</span>(C)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
|
<span style="color: #a020f0;">import</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</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;">real</span> (<span style="color: #008b8b;">c_double</span>) , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> exponent(*)</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;"> size_max</span>
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_get_ao_basis_exponent</span>
|
|
<span style="color: #a020f0;">end interface</span>
|
|
|
|
<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_get_ao_basis_coefficient(context, </span><span style="color: #a020f0;">&</span>
|
|
coefficient, size_max) <span style="color: #a020f0;">bind</span>(C)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
|
<span style="color: #a020f0;">import</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</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;">real</span> (<span style="color: #008b8b;">c_double</span>) , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> coefficient(*)</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;"> size_max</span>
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_get_ao_basis_coefficient</span>
|
|
<span style="color: #a020f0;">end interface</span>
|
|
|
|
<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_get_ao_basis_prim_factor(context, </span><span style="color: #a020f0;">&</span>
|
|
prim_factor, size_max) <span style="color: #a020f0;">bind</span>(C)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
|
<span style="color: #a020f0;">import</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</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;">real</span> (<span style="color: #008b8b;">c_double</span>) , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> prim_factor(*)</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;"> size_max</span>
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_get_ao_basis_prim_factor</span>
|
|
<span style="color: #a020f0;">end interface</span>
|
|
|
|
<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_get_ao_basis_ao_num(context, </span><span style="color: #a020f0;">&</span>
|
|
num) <span style="color: #a020f0;">bind</span>(C)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
|
<span style="color: #a020f0;">import</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</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_int64_t</span>) , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> num</span>
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_get_ao_basis_ao_num</span>
|
|
<span style="color: #a020f0;">end interface</span>
|
|
|
|
<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_get_ao_basis_cartesian(context, </span><span style="color: #a020f0;">&</span>
|
|
cartesian) <span style="color: #a020f0;">bind</span>(C)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
|
<span style="color: #a020f0;">import</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</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;">logical</span> (<span style="color: #008b8b;">c_bool</span>) , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> cartesian</span>
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_get_ao_basis_cartesian</span>
|
|
<span style="color: #a020f0;">end interface</span>
|
|
|
|
<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_get_ao_basis_ao_factor(context, </span><span style="color: #a020f0;">&</span>
|
|
ao_factor, size_max) <span style="color: #a020f0;">bind</span>(C)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
|
<span style="color: #a020f0;">import</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</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;">real</span> (<span style="color: #008b8b;">c_double</span>) , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> ao_factor(*)</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;"> size_max</span>
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_get_ao_basis_ao_factor</span>
|
|
<span style="color: #a020f0;">end interface</span>
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org0796900" class="outline-3">
|
|
<h3 id="org0796900"><span class="section-number-3">2.2</span> Computed data</h3>
|
|
<div class="outline-text-3" id="text-2-2">
|
|
<p>
|
|
The following data is computed as described in the next sections:
|
|
</p>
|
|
|
|
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
<colgroup>
|
|
<col class="org-left" />
|
|
|
|
<col class="org-left" />
|
|
|
|
<col class="org-left" />
|
|
</colgroup>
|
|
<thead>
|
|
<tr>
|
|
<th scope="col" class="org-left">Variable</th>
|
|
<th scope="col" class="org-left">Type</th>
|
|
<th scope="col" class="org-left">Description</th>
|
|
</tr>
|
|
</thead>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"><code>primitive_vgl</code></td>
|
|
<td class="org-left"><code>double[point_num][5][prim_num]</code></td>
|
|
<td class="org-left">Value, gradients, Laplacian of the primitives at current positions</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>primitive_vgl_date</code></td>
|
|
<td class="org-left"><code>uint64_t</code></td>
|
|
<td class="org-left">Last modification date of Value, gradients, Laplacian of the primitives at current positions</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>shell_vgl</code></td>
|
|
<td class="org-left"><code>double[point_num][5][shell_num]</code></td>
|
|
<td class="org-left">Value, gradients, Laplacian of the primitives at current positions</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>shell_vgl_date</code></td>
|
|
<td class="org-left"><code>uint64_t</code></td>
|
|
<td class="org-left">Last modification date of Value, gradients, Laplacian of the AOs at current positions</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>ao_vgl</code></td>
|
|
<td class="org-left"><code>double[point_num][5][ao_num]</code></td>
|
|
<td class="org-left">Value, gradients, Laplacian of the AOs at current positions</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>ao_vgl_date</code></td>
|
|
<td class="org-left"><code>uint64_t</code></td>
|
|
<td class="org-left">Last modification date of Value, gradients, Laplacian of the AOs at current positions</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>ao_value</code></td>
|
|
<td class="org-left"><code>double[point_num][ao_num]</code></td>
|
|
<td class="org-left">Values of the the AOs at current positions</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>ao_value_date</code></td>
|
|
<td class="org-left"><code>uint64_t</code></td>
|
|
<td class="org-left">Last modification date of the values of the AOs at current positions</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
|
|
<div id="outline-container-org5a9fa39" class="outline-4">
|
|
<h4 id="org5a9fa39"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
|
<div class="outline-text-4" id="text-2-2-1">
|
|
<p>
|
|
When the basis set is completely entered, extra data structures may be
|
|
computed to accelerate the calculations. The primitives within each
|
|
contraction are sorted in ascending order of their exponents, such
|
|
that as soon as a primitive is zero all the following functions
|
|
vanish. Also, it is possible to compute a nuclear radius beyond which
|
|
all the primitives are zero up to the numerical accuracy defined in
|
|
the context.
|
|
</p>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgf3eb4c4" class="outline-4">
|
|
<h4 id="orgf3eb4c4"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
|
<div class="outline-text-4" id="text-2-2-2">
|
|
<p>
|
|
For faster access, we provide extra arrays for the shell information as:
|
|
</p>
|
|
<ul class="org-ul">
|
|
<li>\(C_{psa}\) = <code>coef_per_nucleus[inucl][ishell][iprim]</code></li>
|
|
<li>\(\gamma_{pa}\) <code>expo_per_nucleus[inucl][iprim]</code></li>
|
|
</ul>
|
|
|
|
<p>
|
|
such that the computation of the radial parts can be vectorized.
|
|
</p>
|
|
|
|
<p>
|
|
Exponents are sorted in increasing order to exit loops quickly,
|
|
and only unique exponents are kept. This also allows to pack the
|
|
exponents to enable vectorization of exponentials.
|
|
</p>
|
|
|
|
<p>
|
|
The computation of the radial part is made as
|
|
\[
|
|
R_{sa} = \sum_p C_{psa} \gamma_{pa}
|
|
\]
|
|
which is a matrix-vector product.
|
|
</p>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org5f8c9c7" class="outline-4">
|
|
<h4 id="org5f8c9c7"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
|
<div class="outline-text-4" id="text-2-2-3">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_get_ao_basis_primitive_vgl</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">primitive_vgl</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
|
</pre>
|
|
</div>
|
|
|
|
<p>
|
|
Returns the array of values, gradients an Laplacian of primitive
|
|
basis functions evaluated at the current coordinates.
|
|
See section <a href="#org392e14d">3.2</a>.
|
|
</p>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_get_ao_basis_shell_vgl</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">shell_vgl</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
|
</pre>
|
|
</div>
|
|
|
|
<p>
|
|
Returns the array of values, gradients an Laplacian of contracted shells
|
|
evaluated at the current coordinates. See section <a href="#org945cca5">3.3</a>.
|
|
</p>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_get_ao_basis_ao_vgl</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ao_vgl</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
|
</pre>
|
|
</div>
|
|
|
|
<p>
|
|
Returns the array of values, gradients an Laplacian of the atomic orbitals
|
|
evaluated at the current coordinates.
|
|
See section <a href="#orgd6efc3d">5</a>.
|
|
</p>
|
|
|
|
<p>
|
|
Uses the given array to compute the VGL.
|
|
</p>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_get_ao_basis_ao_vgl_inplace</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ao_vgl</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_get_ao_basis_ao_value</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ao_value</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
|
</pre>
|
|
</div>
|
|
|
|
<p>
|
|
Returns the array of values of the atomic orbitals evaluated at
|
|
the current coordinates. See section <a href="#orgd6efc3d">5</a>.
|
|
</p>
|
|
|
|
<p>
|
|
Uses the given array to compute the value.
|
|
</p>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_get_ao_basis_ao_value_inplace</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ao_value</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgd5e2694" class="outline-2">
|
|
<h2 id="orgd5e2694"><span class="section-number-2">3</span> Radial part</h2>
|
|
<div class="outline-text-2" id="text-3">
|
|
</div>
|
|
<div id="outline-container-orga6c8405" class="outline-3">
|
|
<h3 id="orga6c8405"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
|
<div class="outline-text-3" id="text-3-1">
|
|
<p>
|
|
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
|
Laplacians at a given point of <code>n</code> Gaussian functions centered at
|
|
the same point:
|
|
</p>
|
|
|
|
<p>
|
|
\[ v_i = \exp(-a_i |X-R|^2) \]
|
|
\[ \nabla_x v_i = -2 a_i (X_x - R_x) v_i \]
|
|
\[ \nabla_y v_i = -2 a_i (X_y - R_y) v_i \]
|
|
\[ \nabla_z v_i = -2 a_i (X_z - R_z) v_i \]
|
|
\[ \Delta v_i = a_i (4 |X-R|^2 a_i - 6) v_i \]
|
|
</p>
|
|
|
|
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
<colgroup>
|
|
<col class="org-left" />
|
|
|
|
<col class="org-left" />
|
|
|
|
<col class="org-left" />
|
|
</colgroup>
|
|
<thead>
|
|
<tr>
|
|
<th scope="col" class="org-left">Variable</th>
|
|
<th scope="col" class="org-left">Type</th>
|
|
<th scope="col" class="org-left">Description</th>
|
|
</tr>
|
|
</thead>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"><code>context</code></td>
|
|
<td class="org-left"><code>qmckl_context</code></td>
|
|
<td class="org-left">Global state</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>X(3)</code></td>
|
|
<td class="org-left"><code>double[3]</code></td>
|
|
<td class="org-left">Array containing the coordinates of the points</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>R(3)</code></td>
|
|
<td class="org-left"><code>double[3]</code></td>
|
|
<td class="org-left">Array containing the x,y,z coordinates of the center</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>n</code></td>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left">Number of computed Gaussians</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>A(n)</code></td>
|
|
<td class="org-left"><code>double[n]</code></td>
|
|
<td class="org-left">Exponents of the Gaussians</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>VGL(ldv,5)</code></td>
|
|
<td class="org-left"><code>double[5][ldv]</code></td>
|
|
<td class="org-left">Value, gradients and Laplacian of the Gaussians</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>ldv</code></td>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left">Leading dimension of array <code>VGL</code></td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
|
|
<p>
|
|
Requirements:
|
|
</p>
|
|
|
|
<ul class="org-ul">
|
|
<li><code>context</code> ≠ 0</li>
|
|
<li><code>n</code> > 0</li>
|
|
<li><code>ldv</code> >= 5</li>
|
|
<li><code>A(i)</code> > 0 for all <code>i</code></li>
|
|
<li><code>X</code> is allocated with at least \(3 \times 8\) bytes</li>
|
|
<li><code>R</code> is allocated with at least \(3 \times 8\) bytes</li>
|
|
<li><code>A</code> is allocated with at least \(n \times 8\) bytes</li>
|
|
<li><code>VGL</code> is allocated with at least \(n \times 5 \times 8\) bytes</li>
|
|
</ul>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_ao_gaussian_vgl</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> *<span style="color: #a0522d;">X</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> *<span style="color: #a0522d;">R</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> *<span style="color: #a0522d;">n</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> *<span style="color: #a0522d;">A</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> *<span style="color: #a0522d;">VGL</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ldv</span>);
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_ao_gaussian_vgl</span>(context, X, R, n, A, VGL, ldv) <span style="color: #a020f0;">&</span>
|
|
<span style="color: #a020f0;">bind</span>(C) <span style="color: #a020f0;">result</span>(info)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
|
<span style="color: #228b22;">integer</span> (qmckl_context) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span>) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> X(3), R(3)</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;"> n</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;"> ldv</span>
|
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span>) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> A(n)</span>
|
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span>) , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> VGL(ldv,5)</span>
|
|
<span style="color: #228b22;">integer</span> (qmckl_exit_code) ::<span style="color: #a0522d;"> info</span>
|
|
|
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i,j</span>
|
|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> Y(3), r2, t, u, v</span>
|
|
|
|
info = QMCKL_SUCCESS
|
|
|
|
<span style="color: #a020f0;">if</span> (context == QMCKL_NULL_CONTEXT) <span style="color: #a020f0;">then</span>
|
|
info = QMCKL_INVALID_CONTEXT
|
|
<span style="color: #a020f0;">return</span>
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
<span style="color: #a020f0;">if</span> (n <= 0) <span style="color: #a020f0;">then</span>
|
|
info = QMCKL_INVALID_ARG_4
|
|
<span style="color: #a020f0;">return</span>
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
<span style="color: #a020f0;">if</span> (ldv < n) <span style="color: #a020f0;">then</span>
|
|
info = QMCKL_INVALID_ARG_7
|
|
<span style="color: #a020f0;">return</span>
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
|
|
<span style="color: #a020f0;">do</span> i=1,3
|
|
Y(i) = X(i) - R(i)
|
|
<span style="color: #a020f0;">end do</span>
|
|
r2 = Y(1)*Y(1) + Y(2)*Y(2) + Y(3)*Y(3)
|
|
|
|
<span style="color: #a020f0;">do</span> i=1,n
|
|
VGL(i,1) = dexp(-A(i) * r2)
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
<span style="color: #a020f0;">do</span> i=1,n
|
|
VGL(i,5) = A(i) * VGL(i,1)
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
t = -2.d0 * ( X(1) - R(1) )
|
|
u = -2.d0 * ( X(2) - R(2) )
|
|
v = -2.d0 * ( X(3) - R(3) )
|
|
|
|
<span style="color: #a020f0;">do</span> i=1,n
|
|
VGL(i,2) = t * VGL(i,5)
|
|
VGL(i,3) = u * VGL(i,5)
|
|
VGL(i,4) = v * VGL(i,5)
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
t = 4.d0 * r2
|
|
<span style="color: #a020f0;">do</span> i=1,n
|
|
VGL(i,5) = (t * A(i) - 6.d0) * VGL(i,5)
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_ao_gaussian_vgl</span>
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org392e14d" class="outline-3">
|
|
<h3 id="org392e14d"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
|
<div class="outline-text-3" id="text-3-2">
|
|
<table id="orge060967" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
<colgroup>
|
|
<col class="org-left" />
|
|
|
|
<col class="org-left" />
|
|
|
|
<col class="org-left" />
|
|
|
|
<col class="org-left" />
|
|
</colgroup>
|
|
<thead>
|
|
<tr>
|
|
<th scope="col" class="org-left">Variable</th>
|
|
<th scope="col" class="org-left">Type</th>
|
|
<th scope="col" class="org-left">In/Out</th>
|
|
<th scope="col" class="org-left">Description</th>
|
|
</tr>
|
|
</thead>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"><code>context</code></td>
|
|
<td class="org-left"><code>qmckl_context</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Global state</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>prim_num</code></td>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of primitives</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>point_num</code></td>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of points considered</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>nucl_num</code></td>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of nuclei</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>nucleus_prim_index</code></td>
|
|
<td class="org-left"><code>int64_t[nucl_num+1]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Index of the 1st primitive of each nucleus</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>coord</code></td>
|
|
<td class="org-left"><code>double[3][point_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Coordinates</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>nucl_coord</code></td>
|
|
<td class="org-left"><code>double[3][nucl_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Nuclear coordinates</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>expo</code></td>
|
|
<td class="org-left"><code>double[prim_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Exponents of the primitives</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>primitive_vgl</code></td>
|
|
<td class="org-left"><code>double[point_num][5][prim_num]</code></td>
|
|
<td class="org-left">out</td>
|
|
<td class="org-left">Value, gradients and Laplacian of the primitives</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_compute_ao_basis_primitive_gaussian_vgl</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;">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;">point_num</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucl_num</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">nucleus_prim_index</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coord</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucl_coord</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">expo</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">primitive_vgl</span> );
|
|
</pre>
|
|
</div>
|
|
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_compute_ao_basis_primitive_gaussian_vgl</span> <span style="color: #a020f0;">&</span>
|
|
(context, prim_num, point_num, nucl_num, nucleus_prim_index, coord, nucl_coord, expo, primitive_vgl) <span style="color: #a020f0;">&</span>
|
|
<span style="color: #a020f0;">bind</span>(C) <span style="color: #a020f0;">result</span>(info)
|
|
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
|
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>, <span style="color: #a020f0;">only</span>: qmckl_get_numprec_precision
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
|
<span style="color: #228b22;">integer</span> (qmckl_context), <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> 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: #a020f0;">value</span> ::<span style="color: #a0522d;"> point_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;"> nucl_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;"> nucleus_prim_index(nucl_num+1)</span>
|
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coord(point_num,3)</span>
|
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucl_coord(nucl_num,3)</span>
|
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> expo(prim_num)</span>
|
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> primitive_vgl(prim_num,5,point_num)</span>
|
|
<span style="color: #228b22;">integer</span>(qmckl_exit_code) ::<span style="color: #a0522d;"> info</span>
|
|
|
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> inucl, iprim, ipoint</span>
|
|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> x, y, z, two_a, ar2, r2, v, cutoff</span>
|
|
|
|
info = QMCKL_SUCCESS
|
|
|
|
! <span style="color: #b22222;">Don't compute exponentials when the result will be almost zero.</span>
|
|
cutoff = qmckl_get_numprec_precision(context)
|
|
cutoff = dlog(2.d0**(cutoff-2))
|
|
|
|
<span style="color: #a020f0;">do</span> inucl=1,nucl_num
|
|
! <span style="color: #b22222;">C is zero-based, so shift bounds by one</span>
|
|
<span style="color: #a020f0;">do</span> iprim = nucleus_prim_index(inucl)+1, nucleus_prim_index(inucl+1)
|
|
<span style="color: #a020f0;">do</span> ipoint = 1, point_num
|
|
x = coord(ipoint,1) - nucl_coord(inucl,1)
|
|
y = coord(ipoint,2) - nucl_coord(inucl,2)
|
|
z = coord(ipoint,3) - nucl_coord(inucl,3)
|
|
|
|
r2 = x*x + y*y + z*z
|
|
ar2 = expo(iprim)*r2
|
|
<span style="color: #a020f0;">if</span> (ar2 > cutoff) <span style="color: #a020f0;">cycle</span>
|
|
|
|
v = dexp(-ar2)
|
|
two_a = -2.d0 * expo(iprim) * v
|
|
|
|
primitive_vgl(iprim, 1, ipoint) = v
|
|
primitive_vgl(iprim, 2, ipoint) = two_a * x
|
|
primitive_vgl(iprim, 3, ipoint) = two_a * y
|
|
primitive_vgl(iprim, 4, ipoint) = two_a * z
|
|
primitive_vgl(iprim, 5, ipoint) = two_a * (3.d0 - 2.d0*ar2)
|
|
|
|
<span style="color: #a020f0;">end do</span>
|
|
<span style="color: #a020f0;">end do</span>
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_ao_basis_primitive_gaussian_vgl</span>
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org945cca5" class="outline-3">
|
|
<h3 id="org945cca5"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
|
<div class="outline-text-3" id="text-3-3">
|
|
<table id="org6a75092" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
<colgroup>
|
|
<col class="org-left" />
|
|
|
|
<col class="org-left" />
|
|
|
|
<col class="org-left" />
|
|
|
|
<col class="org-left" />
|
|
</colgroup>
|
|
<thead>
|
|
<tr>
|
|
<th scope="col" class="org-left">Variable</th>
|
|
<th scope="col" class="org-left">Type</th>
|
|
<th scope="col" class="org-left">In/Out</th>
|
|
<th scope="col" class="org-left">Description</th>
|
|
</tr>
|
|
</thead>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"><code>context</code></td>
|
|
<td class="org-left"><code>qmckl_context</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Global state</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>prim_num</code></td>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of primitives</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>shell_num</code></td>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of shells</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>point_num</code></td>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of points</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>nucl_num</code></td>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of nuclei</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>nucleus_shell_num</code></td>
|
|
<td class="org-left"><code>int64_t[nucl_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of shells for each nucleus</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>nucleus_index</code></td>
|
|
<td class="org-left"><code>int64_t[nucl_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Index of the 1st shell of each nucleus</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>nucleus_range</code></td>
|
|
<td class="org-left"><code>double[nucl_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Range of the nucleus</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>shell_prim_index</code></td>
|
|
<td class="org-left"><code>int64_t[shell_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Index of the 1st primitive of each shell</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>shell_prim_num</code></td>
|
|
<td class="org-left"><code>int64_t[shell_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of primitives per shell</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>coord</code></td>
|
|
<td class="org-left"><code>double[3][point_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Coordinates</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>nucl_coord</code></td>
|
|
<td class="org-left"><code>double[3][nucl_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Nuclear coordinates</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>expo</code></td>
|
|
<td class="org-left"><code>double[prim_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Exponents of the primitives</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>coef_normalized</code></td>
|
|
<td class="org-left"><code>double[prim_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Coefficients of the primitives</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>shell_vgl</code></td>
|
|
<td class="org-left"><code>double[point_num][5][shell_num]</code></td>
|
|
<td class="org-left">out</td>
|
|
<td class="org-left">Value, gradients and Laplacian of the shells</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_compute_ao_basis_shell_gaussian_vgl</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;">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_num</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">point_num</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucl_num</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">nucleus_shell_num</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">nucleus_index</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucleus_range</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;">int64_t</span>* <span style="color: #a0522d;">shell_prim_num</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coord</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucl_coord</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">expo</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coef_normalized</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">shell_vgl</span> );
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_compute_ao_basis_shell_gaussian_vgl</span>( <span style="color: #a020f0;">&</span>
|
|
context, prim_num, shell_num, point_num, nucl_num, <span style="color: #a020f0;">&</span>
|
|
nucleus_shell_num, nucleus_index, nucleus_range, <span style="color: #a020f0;">&</span>
|
|
shell_prim_index, shell_prim_num, coord, nucl_coord, <span style="color: #a020f0;">&</span>
|
|
expo, coef_normalized, shell_vgl) <span style="color: #a020f0;">&</span>
|
|
<span style="color: #a020f0;">bind</span>(C) <span style="color: #a020f0;">result</span>(info)
|
|
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>, <span style="color: #a020f0;">only</span>: qmckl_get_numprec_precision
|
|
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
|
<span style="color: #228b22;">integer</span> (qmckl_context), <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> 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: #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;"> point_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;"> nucl_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;"> nucleus_shell_num(nucl_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;"> nucleus_index(nucl_num)</span>
|
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucleus_range(nucl_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;">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;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coord(point_num,3)</span>
|
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucl_coord(nucl_num,3)</span>
|
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> expo(prim_num)</span>
|
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coef_normalized(prim_num)</span>
|
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> shell_vgl(shell_num,5,point_num)</span>
|
|
<span style="color: #228b22;">integer</span>(qmckl_exit_code) ::<span style="color: #a0522d;"> info</span>
|
|
|
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> inucl, iprim, ipoint, ishell</span>
|
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> ishell_start, ishell_end</span>
|
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> iprim_start , iprim_end</span>
|
|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> x, y, z, two_a, ar2, r2, v, cutoff</span>
|
|
|
|
info = QMCKL_SUCCESS
|
|
|
|
! <span style="color: #b22222;">Don't compute exponentials when the result will be almost zero.</span>
|
|
cutoff = qmckl_get_numprec_precision(context)
|
|
cutoff = dlog(2.d0**(cutoff-2))
|
|
|
|
<span style="color: #a020f0;">do</span> ipoint = 1, point_num
|
|
|
|
<span style="color: #a020f0;">do</span> inucl=1,nucl_num
|
|
|
|
x = coord(ipoint,1) - nucl_coord(inucl,1)
|
|
y = coord(ipoint,2) - nucl_coord(inucl,2)
|
|
z = coord(ipoint,3) - nucl_coord(inucl,3)
|
|
|
|
r2 = x*x + y*y + z*z
|
|
|
|
<span style="color: #a020f0;">if</span> (r2 > cutoff*nucleus_range(inucl)) <span style="color: #a020f0;">then</span>
|
|
<span style="color: #a020f0;">cycle</span>
|
|
<span style="color: #a020f0;">end if</span>
|
|
|
|
! <span style="color: #b22222;">C is zero-based, so shift bounds by one</span>
|
|
ishell_start = nucleus_index(inucl) + 1
|
|
ishell_end = nucleus_index(inucl) + nucleus_shell_num(inucl)
|
|
|
|
<span style="color: #a020f0;">do</span> ishell=ishell_start, ishell_end
|
|
|
|
shell_vgl(ishell, 1, ipoint) = 0.d0
|
|
shell_vgl(ishell, 2, ipoint) = 0.d0
|
|
shell_vgl(ishell, 3, ipoint) = 0.d0
|
|
shell_vgl(ishell, 4, ipoint) = 0.d0
|
|
shell_vgl(ishell, 5, ipoint) = 0.d0
|
|
|
|
iprim_start = shell_prim_index(ishell) + 1
|
|
iprim_end = shell_prim_index(ishell) + shell_prim_num(ishell)
|
|
|
|
<span style="color: #a020f0;">do</span> iprim = iprim_start, iprim_end
|
|
|
|
ar2 = expo(iprim)*r2
|
|
<span style="color: #a020f0;">if</span> (ar2 > cutoff) <span style="color: #a020f0;">then</span>
|
|
<span style="color: #a020f0;">cycle</span>
|
|
<span style="color: #a020f0;">end if</span>
|
|
|
|
v = coef_normalized(iprim) * dexp(-ar2)
|
|
two_a = -2.d0 * expo(iprim) * v
|
|
|
|
shell_vgl(ishell, 1, ipoint) = <span style="color: #a020f0;">&</span>
|
|
shell_vgl(ishell, 1, ipoint) + v
|
|
|
|
shell_vgl(ishell, 2, ipoint) = <span style="color: #a020f0;">&</span>
|
|
shell_vgl(ishell, 2, ipoint) + two_a * x
|
|
|
|
shell_vgl(ishell, 3, ipoint) = <span style="color: #a020f0;">&</span>
|
|
shell_vgl(ishell, 3, ipoint) + two_a * y
|
|
|
|
shell_vgl(ishell, 4, ipoint) = <span style="color: #a020f0;">&</span>
|
|
shell_vgl(ishell, 4, ipoint) + two_a * z
|
|
|
|
shell_vgl(ishell, 5, ipoint) = <span style="color: #a020f0;">&</span>
|
|
shell_vgl(ishell, 5, ipoint) + two_a * (3.d0 - 2.d0*ar2)
|
|
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
<span style="color: #a020f0;">end do</span>
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_ao_basis_shell_gaussian_vgl</span>
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org27da11b" class="outline-2">
|
|
<h2 id="org27da11b"><span class="section-number-2">4</span> Polynomial part</h2>
|
|
<div class="outline-text-2" id="text-4">
|
|
<p>
|
|
Going from the atomic basis set to AOs implies a systematic
|
|
construction of all the angular functions of each shell. We
|
|
consider two cases for the angular functions: the real-valued
|
|
spherical harmonics, and the polynomials in Cartesian coordinates.
|
|
In the case of spherical harmonics, the AOs are ordered in
|
|
increasing magnetic quantum number (\(-l \le m \le l\)), and in the
|
|
case of polynomials we choose the canonical ordering, i.e
|
|
</p>
|
|
|
|
\begin{eqnarray}
|
|
p & : & p_x, p_y, p_z \nonumber \\
|
|
d & : & d_{xx}, d_{xy}, d_{xz}, d_{yy}, d_{yz}, d_{zz} \nonumber \\
|
|
f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz}, f_{yzz}, f_{zzz} \nonumber \\
|
|
{\rm etc.} \nonumber
|
|
\end{eqnarray}
|
|
</div>
|
|
|
|
<div id="outline-container-org9b8b808" class="outline-3">
|
|
<h3 id="org9b8b808"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
|
<div class="outline-text-3" id="text-4-1">
|
|
<p>
|
|
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
|
input data up to the given maximum value given in input for each of
|
|
the \(n\) points:
|
|
</p>
|
|
|
|
<p>
|
|
\[ P_{ik} = X_i^k \]
|
|
</p>
|
|
|
|
<table id="orgef627ef" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
<colgroup>
|
|
<col class="org-left" />
|
|
|
|
<col class="org-left" />
|
|
|
|
<col class="org-left" />
|
|
|
|
<col class="org-left" />
|
|
</colgroup>
|
|
<thead>
|
|
<tr>
|
|
<th scope="col" class="org-left">Variable</th>
|
|
<th scope="col" class="org-left">Type</th>
|
|
<th scope="col" class="org-left">In/Out</th>
|
|
<th scope="col" class="org-left">Description</th>
|
|
</tr>
|
|
</thead>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"><code>context</code></td>
|
|
<td class="org-left"><code>qmckl_context</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Global state</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>n</code></td>
|
|
<td class="org-left">int64<sub>t</sub></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of values</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>X</code></td>
|
|
<td class="org-left">double[n]</td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Array containing the input values</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>LMAX</code></td>
|
|
<td class="org-left">int32<sub>t</sub>[n]</td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Array containing the maximum power for each value</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>P</code></td>
|
|
<td class="org-left">double[n][ldp]</td>
|
|
<td class="org-left">out</td>
|
|
<td class="org-left">Array containing all the powers of <code>X</code></td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>ldp</code></td>
|
|
<td class="org-left">int64<sub>t</sub></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Leading dimension of array <code>P</code></td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
|
|
<p>
|
|
Requirements:
|
|
</p>
|
|
|
|
<ul class="org-ul">
|
|
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
|
<li><code>n</code> > 0</li>
|
|
<li><code>X</code> is allocated with at least \(n \times 8\) bytes</li>
|
|
<li><code>LMAX</code> is allocated with at least \(n \times 4\) bytes</li>
|
|
<li><code>P</code> is allocated with at least \(n \times \max_i \text{LMAX}_i \times 8\) bytes</li>
|
|
<li><code>LDP</code> >= \(\max_i\) <code>LMAX[i]</code></li>
|
|
</ul>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_ao_power</span> (
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">n</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">X</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span>* <span style="color: #a0522d;">LMAX</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">P</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ldp</span> );
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_ao_power</span>(context, n, X, LMAX, P, ldp) <span style="color: #a020f0;">&</span>
|
|
<span style="color: #a020f0;">bind</span>(C) <span style="color: #a020f0;">result</span>(info)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
|
|
|
<span style="color: #228b22;">integer</span> (qmckl_context), <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> n</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;"> ldp</span>
|
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> X(n)</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;"> LMAX(n)</span>
|
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> P(ldp,n)</span>
|
|
|
|
<span style="color: #228b22;">integer</span>(qmckl_exit_code) ::<span style="color: #a0522d;"> info</span>
|
|
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int64_t</span>) ::<span style="color: #a0522d;"> i,k</span>
|
|
|
|
info = QMCKL_SUCCESS
|
|
|
|
<span style="color: #a020f0;">if</span> (context == QMCKL_NULL_CONTEXT) <span style="color: #a020f0;">then</span>
|
|
info = QMCKL_INVALID_CONTEXT
|
|
<span style="color: #a020f0;">return</span>
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
<span style="color: #a020f0;">if</span> (n <= ldp) <span style="color: #a020f0;">then</span>
|
|
info = QMCKL_INVALID_ARG_2
|
|
<span style="color: #a020f0;">return</span>
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
k = <span style="color: #a020f0;">MAXVAL</span>(LMAX)
|
|
<span style="color: #a020f0;">if</span> (LDP < k) <span style="color: #a020f0;">then</span>
|
|
info = QMCKL_INVALID_ARG_6
|
|
<span style="color: #a020f0;">return</span>
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
<span style="color: #a020f0;">if</span> (k <= 0) <span style="color: #a020f0;">then</span>
|
|
info = QMCKL_INVALID_ARG_4
|
|
<span style="color: #a020f0;">return</span>
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
<span style="color: #a020f0;">do</span> i=1,n
|
|
P(1,i) = X(i)
|
|
<span style="color: #a020f0;">do</span> k=2,LMAX(i)
|
|
P(k,i) = P(k-1,i) * X(i)
|
|
<span style="color: #a020f0;">end do</span>
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_ao_power</span>
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org6d33d56" class="outline-3">
|
|
<h3 id="org6d33d56"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
|
<div class="outline-text-3" id="text-4-2">
|
|
<p>
|
|
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
|
</p>
|
|
|
|
<p>
|
|
\[
|
|
P_l(\mathbf{r},\mathbf{R}_i) = (x-X_i)^a (y-Y_i)^b (z-Z_i)^c
|
|
\]
|
|
</p>
|
|
|
|
<p>
|
|
The gradients with respect to electron coordinates are
|
|
</p>
|
|
|
|
\begin{eqnarray*}
|
|
\frac{\partial }{\partial x} P_l\left(\mathbf{r},\mathbf{R}_i \right) &
|
|
= & a (x-X_i)^{a-1} (y-Y_i)^b (z-Z_i)^c \\
|
|
\frac{\partial }{\partial y} P_l\left(\mathbf{r},\mathbf{R}_i \right) &
|
|
= & b (x-X_i)^a (y-Y_i)^{b-1} (z-Z_i)^c \\
|
|
\frac{\partial }{\partial z} P_l\left(\mathbf{r},\mathbf{R}_i \right) &
|
|
= & c (x-X_i)^a (y-Y_i)^b (z-Z_i)^{c-1} \\
|
|
\end{eqnarray*}
|
|
|
|
<p>
|
|
and the Laplacian is
|
|
</p>
|
|
|
|
\begin{eqnarray*}
|
|
\left( \frac{\partial }{\partial x^2} +
|
|
\frac{\partial }{\partial y^2} +
|
|
\frac{\partial }{\partial z^2} \right) P_l
|
|
\left(\mathbf{r},\mathbf{R}_i \right) & = &
|
|
a(a-1) (x-X_i)^{a-2} (y-Y_i)^b (z-Z_i)^c + \\
|
|
&& b(b-1) (x-X_i)^a (y-Y_i)^{b-2} (z-Z_i)^c + \\
|
|
&& c(c-1) (x-X_i)^a (y-Y_i)^b (z-Z_i)^{c-2}.
|
|
\end{eqnarray*}
|
|
|
|
<p>
|
|
<code>qmckl_ao_polynomial_vgl</code> computes the values, gradients and
|
|
Laplacians at a given point in space, of all polynomials with an
|
|
angular momentum up to <code>lmax</code>.
|
|
</p>
|
|
|
|
<table id="org22deb82" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
<colgroup>
|
|
<col class="org-left" />
|
|
|
|
<col class="org-left" />
|
|
|
|
<col class="org-left" />
|
|
|
|
<col class="org-left" />
|
|
</colgroup>
|
|
<thead>
|
|
<tr>
|
|
<th scope="col" class="org-left">Variable</th>
|
|
<th scope="col" class="org-left">Type</th>
|
|
<th scope="col" class="org-left">In/Out</th>
|
|
<th scope="col" class="org-left">Description</th>
|
|
</tr>
|
|
</thead>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"><code>context</code></td>
|
|
<td class="org-left"><code>qmckl_context</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Global state</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>X</code></td>
|
|
<td class="org-left"><code>double[3]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Array containing the coordinates of the points</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>R</code></td>
|
|
<td class="org-left"><code>double[3]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Array containing the x,y,z coordinates of the center</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>lmax</code></td>
|
|
<td class="org-left"><code>int32_t</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Maximum angular momentum</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>n</code></td>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left">inout</td>
|
|
<td class="org-left">Number of computed polynomials</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>L</code></td>
|
|
<td class="org-left"><code>int32_t[n][ldl]</code></td>
|
|
<td class="org-left">out</td>
|
|
<td class="org-left">Contains a,b,c for all <code>n</code> results</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>ldl</code></td>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Leading dimension of <code>L</code></td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>VGL</code></td>
|
|
<td class="org-left"><code>double[n][ldv]</code></td>
|
|
<td class="org-left">out</td>
|
|
<td class="org-left">Value, gradients and Laplacian of the polynomials</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>ldv</code></td>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Leading dimension of array <code>VGL</code></td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
|
|
<p>
|
|
Requirements:
|
|
</p>
|
|
|
|
<ul class="org-ul">
|
|
<li><code>context</code> ≠ <code>QMCKL_NULL_CONTEXT</code></li>
|
|
<li><code>n</code> > 0</li>
|
|
<li><code>lmax</code> >= 0</li>
|
|
<li><code>ldl</code> >= 3</li>
|
|
<li><code>ldv</code> >= 5</li>
|
|
<li><code>X</code> is allocated with at least \(3 \times 8\) bytes</li>
|
|
<li><code>R</code> is allocated with at least \(3 \times 8\) bytes</li>
|
|
<li><code>n</code> >= <code>(lmax+1)(lmax+2)(lmax+3)/6</code></li>
|
|
<li><code>L</code> is allocated with at least \(3 \times n \times 4\) bytes</li>
|
|
<li><code>VGL</code> is allocated with at least \(5 \times n \times 8\) bytes</li>
|
|
<li>On output, <code>n</code> should be equal to <code>(lmax+1)(lmax+2)(lmax+3)/6</code></li>
|
|
<li>On output, the powers are given in the following order (l=a+b+c):
|
|
<ul class="org-ul">
|
|
<li>Increasing values of <code>l</code></li>
|
|
<li>Within a given value of <code>l</code>, alphabetical order of the
|
|
string made by a*"x" + b*"y" + c*"z" (in Python notation).
|
|
For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|
</ul></li>
|
|
</ul>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_ao_polynomial_vgl</span> (
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">X</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">R</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">lmax</span>,
|
|
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">n</span>,
|
|
<span style="color: #228b22;">int32_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">L</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ldl</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">VGL</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ldv</span> );
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_ao_polynomial_vgl_doc</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;">double</span>* <span style="color: #a0522d;">X</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">R</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">lmax</span>,
|
|
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">n</span>,
|
|
<span style="color: #228b22;">int32_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">L</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ldl</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">VGL</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ldv</span> );
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_ao_polynomial_vgl</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">X</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">R</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">lmax</span>,
|
|
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">n</span>,
|
|
<span style="color: #228b22;">int32_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">L</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ldl</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">VGL</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ldv</span> )
|
|
{
|
|
<span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
|
//<span style="color: #b22222;">return qmckl_ao_polynomial_vgl_hpc (context, X, R, lmax, n, L, ldl, VGL, ldv);</span>
|
|
<span style="color: #a020f0;">return</span> qmckl_ao_polynomial_vgl_doc
|
|
<span style="color: #483d8b;">#else</span>
|
|
<span style="color: #a020f0;">return</span> qmckl_ao_polynomial_vgl_doc
|
|
<span style="color: #483d8b;">#endif</span>
|
|
(context, X, R, lmax, n, L, ldl, VGL, ldv);
|
|
}
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_ao_polynomial_vgl_doc</span> (context, <span style="color: #a020f0;">&</span>
|
|
X, R, lmax, n, L, ldl, VGL, ldv) <span style="color: #a020f0;">&</span>
|
|
<span style="color: #a020f0;">bind</span>(C) <span style="color: #a020f0;">result</span>(info)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
|
|
|
<span style="color: #228b22;">integer</span> (qmckl_context), <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> X(3)</span>
|
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> R(3)</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;"> lmax</span>
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(inout) ::<span style="color: #a0522d;"> n</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;"> ldl</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;"> ldv</span>
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int32_t</span>) , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> L(ldl,(lmax+1)*(lmax+2)*(lmax+3)/6)</span>
|
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> VGL(ldv,(lmax+1)*(lmax+2)*(lmax+3)/6)</span>
|
|
|
|
<span style="color: #228b22;">integer</span>(qmckl_exit_code) ::<span style="color: #a0522d;"> info</span>
|
|
|
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i,j</span>
|
|
<span style="color: #228b22;">integer</span> ::<span style="color: #a0522d;"> a,b,c,d</span>
|
|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> Y(3)</span>
|
|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> pows(-2:lmax,3)</span>
|
|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> xy, yz, xz</span>
|
|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> da, db, dc, dd</span>
|
|
|
|
info = 0
|
|
|
|
<span style="color: #a020f0;">if</span> (context == QMCKL_NULL_CONTEXT) <span style="color: #a020f0;">then</span>
|
|
info = QMCKL_INVALID_CONTEXT
|
|
<span style="color: #a020f0;">return</span>
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
<span style="color: #a020f0;">if</span> (lmax < 0) <span style="color: #a020f0;">then</span>
|
|
info = QMCKL_INVALID_ARG_4
|
|
<span style="color: #a020f0;">return</span>
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
<span style="color: #a020f0;">if</span> (ldl < 3) <span style="color: #a020f0;">then</span>
|
|
info = QMCKL_INVALID_ARG_7
|
|
<span style="color: #a020f0;">return</span>
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
<span style="color: #a020f0;">if</span> (ldv < 5) <span style="color: #a020f0;">then</span>
|
|
info = QMCKL_INVALID_ARG_9
|
|
<span style="color: #a020f0;">return</span>
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
|
|
<span style="color: #a020f0;">do</span> i=1,3
|
|
Y(i) = X(i) - R(i)
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
<span style="color: #a020f0;">if</span> (lmax == 0) <span style="color: #a020f0;">then</span>
|
|
VGL(1,1) = 1.d0
|
|
VGL(2,1) = 0.d0
|
|
VGL(3,1) = 0.d0
|
|
VGL(4,1) = 0.d0
|
|
VGL(5,1) = 0.d0
|
|
l(1,1) = 0
|
|
l(2,1) = 0
|
|
l(3,1) = 0
|
|
n=1
|
|
<span style="color: #a020f0;">else if</span> (lmax > 0) <span style="color: #a020f0;">then</span>
|
|
pows(-2:0,1:3) = 1.d0
|
|
<span style="color: #a020f0;">do</span> i=1,lmax
|
|
pows(i,1) = pows(i-1,1) * Y(1)
|
|
pows(i,2) = pows(i-1,2) * Y(2)
|
|
pows(i,3) = pows(i-1,3) * Y(3)
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
VGL(1:5,1:4) = 0.d0
|
|
VGL(1,1) = 1.d0
|
|
VGL(1,2) = pows(1,1)
|
|
VGL(2,2) = 1.d0
|
|
VGL(1,3) = pows(1,2)
|
|
VGL(3,3) = 1.d0
|
|
VGL(1,4) = pows(1,3)
|
|
VGL(4,4) = 1.d0
|
|
|
|
l (1:3,1:4) = 0
|
|
l (1,2) = 1
|
|
l (2,3) = 1
|
|
l (3,4) = 1
|
|
|
|
n=4
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
! <span style="color: #b22222;">l>=2</span>
|
|
dd = 2.d0
|
|
<span style="color: #a020f0;">do</span> d=2,lmax
|
|
da = dd
|
|
<span style="color: #a020f0;">do</span> a=d,0,-1
|
|
db = dd-da
|
|
<span style="color: #a020f0;">do</span> b=d-a,0,-1
|
|
c = d - a - b
|
|
dc = dd - da - db
|
|
n = n+1
|
|
|
|
l(1,n) = a
|
|
l(2,n) = b
|
|
l(3,n) = c
|
|
|
|
xy = pows(a,1) * pows(b,2)
|
|
yz = pows(b,2) * pows(c,3)
|
|
xz = pows(a,1) * pows(c,3)
|
|
|
|
VGL(1,n) = xy * pows(c,3)
|
|
|
|
xy = dc * xy
|
|
xz = db * xz
|
|
yz = da * yz
|
|
|
|
VGL(2,n) = pows(a-1,1) * yz
|
|
VGL(3,n) = pows(b-1,2) * xz
|
|
VGL(4,n) = pows(c-1,3) * xy
|
|
|
|
VGL(5,n) = <span style="color: #a020f0;">&</span>
|
|
(da-1.d0) * pows(a-2,1) * yz + <span style="color: #a020f0;">&</span>
|
|
(db-1.d0) * pows(b-2,2) * xz + <span style="color: #a020f0;">&</span>
|
|
(dc-1.d0) * pows(c-2,3) * xy
|
|
|
|
db = db - 1.d0
|
|
<span style="color: #a020f0;">end do</span>
|
|
da = da - 1.d0
|
|
<span style="color: #a020f0;">end do</span>
|
|
dd = dd + 1.d0
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
info = QMCKL_SUCCESS
|
|
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_ao_polynomial_vgl_doc</span>
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_ao_polynomial_transp_vgl</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;">double</span>* <span style="color: #a0522d;">X</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">R</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">lmax</span>,
|
|
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">n</span>,
|
|
<span style="color: #228b22;">int32_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">L</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ldl</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">VGL</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ldv</span> );
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_ao_polynomial_transp_vgl_doc</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;">double</span>* <span style="color: #a0522d;">X</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">R</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">lmax</span>,
|
|
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">n</span>,
|
|
<span style="color: #228b22;">int32_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">L</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ldl</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">VGL</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ldv</span> );
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_ao_polynomial_transp_vgl_hpc</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;">double</span>* <span style="color: #a0522d;">X</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">R</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">lmax</span>,
|
|
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">n</span>,
|
|
<span style="color: #228b22;">int32_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">L</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ldl</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">VGL</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ldv</span> );
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_ao_polynomial_transp_vgl</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;">double</span>* <span style="color: #a0522d;">X</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">R</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">lmax</span>,
|
|
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">n</span>,
|
|
<span style="color: #228b22;">int32_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">L</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ldl</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">VGL</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ldv</span> )
|
|
{
|
|
<span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
|
<span style="color: #a020f0;">return</span> qmckl_ao_polynomial_transp_vgl_hpc
|
|
<span style="color: #483d8b;">#else</span>
|
|
<span style="color: #a020f0;">return</span> qmckl_ao_polynomial_transp_vgl_doc
|
|
<span style="color: #483d8b;">#endif</span>
|
|
(context, X, R, lmax, n, L, ldl, VGL, ldv);
|
|
}
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_ao_polynomial_transp_vgl_doc</span> (context, <span style="color: #a020f0;">&</span>
|
|
X, R, lmax, n, L, ldl, VGL, ldv) <span style="color: #a020f0;">&</span>
|
|
<span style="color: #a020f0;">bind</span>(C) <span style="color: #a020f0;">result</span>(info)
|
|
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
|
|
|
<span style="color: #228b22;">integer</span> (qmckl_context), <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> X(3)</span>
|
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> R(3)</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;"> lmax</span>
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(inout) ::<span style="color: #a0522d;"> n</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;"> ldl</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;"> ldv</span>
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int32_t</span>) , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> L(ldl,(lmax+1)*(lmax+2)*(lmax+3)/6)</span>
|
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> VGL(ldv,5)</span>
|
|
|
|
<span style="color: #228b22;">integer</span>(qmckl_exit_code) ::<span style="color: #a0522d;"> info</span>
|
|
|
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i,j</span>
|
|
<span style="color: #228b22;">integer</span> ::<span style="color: #a0522d;"> a,b,c,d</span>
|
|
<span style="color: #228b22;">real</span>*8 ::<span style="color: #a0522d;"> Y(3)</span>
|
|
<span style="color: #228b22;">real</span>*8 ::<span style="color: #a0522d;"> pows(-2:21,3) </span>! <span style="color: #b22222;">lmax < 22</span>
|
|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> xy, yz, xz</span>
|
|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> da, db, dc, dd</span>
|
|
|
|
info = 0
|
|
|
|
<span style="color: #a020f0;">if</span> (context == QMCKL_NULL_CONTEXT) <span style="color: #a020f0;">then</span>
|
|
info = QMCKL_INVALID_CONTEXT
|
|
<span style="color: #a020f0;">return</span>
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
<span style="color: #a020f0;">if</span> (lmax < 0) <span style="color: #a020f0;">then</span>
|
|
info = QMCKL_INVALID_ARG_4
|
|
<span style="color: #a020f0;">return</span>
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
<span style="color: #a020f0;">if</span> (ldl < 3) <span style="color: #a020f0;">then</span>
|
|
info = QMCKL_INVALID_ARG_7
|
|
<span style="color: #a020f0;">return</span>
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
<span style="color: #a020f0;">if</span> (ldv < (lmax+1)*(lmax+2)*(lmax+3)/6) <span style="color: #a020f0;">then</span>
|
|
info = QMCKL_INVALID_ARG_9
|
|
<span style="color: #a020f0;">return</span>
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
|
|
<span style="color: #a020f0;">if</span> (lmax > 0) <span style="color: #a020f0;">then</span>
|
|
|
|
<span style="color: #a020f0;">do</span> i=1,3
|
|
Y(i) = X(i) - R(i)
|
|
<span style="color: #a020f0;">end do</span>
|
|
pows(-2:0,1:3) = 1.d0
|
|
<span style="color: #a020f0;">do</span> i=1,lmax
|
|
pows(i,1) = pows(i-1,1) * Y(1)
|
|
pows(i,2) = pows(i-1,2) * Y(2)
|
|
pows(i,3) = pows(i-1,3) * Y(3)
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
l (1:3,1:4) = 0
|
|
VGL(1:4,1:5) = 0.d0
|
|
|
|
VGL(1 ,1 ) = 1.d0
|
|
|
|
l (1,2) = 1
|
|
VGL(2,1) = Y(1)
|
|
VGL(2,2) = 1.d0
|
|
|
|
l (2,3) = 1
|
|
VGL(3,1) = Y(2)
|
|
VGL(3,3) = 1.d0
|
|
|
|
l (3,4) = 1
|
|
VGL(4,1) = Y(3)
|
|
VGL(4,4) = 1.d0
|
|
|
|
n=4
|
|
<span style="color: #a020f0;">else</span>
|
|
VGL(1,1) = 1.d0
|
|
VGL(1,2:5) = 0.d0
|
|
l(1:3,1) = 0
|
|
n=1
|
|
<span style="color: #a020f0;">return</span>
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
! <span style="color: #b22222;">l>=2</span>
|
|
dd = 2.d0
|
|
<span style="color: #a020f0;">do</span> d=2,lmax
|
|
da = dd
|
|
<span style="color: #a020f0;">do</span> a=d,0,-1
|
|
db = dd-da
|
|
<span style="color: #a020f0;">do</span> b=d-a,0,-1
|
|
c = d - a - b
|
|
dc = dd - da - db
|
|
n = n+1
|
|
|
|
xy = pows(a,1) * pows(b,2)
|
|
yz = pows(b,2) * pows(c,3)
|
|
xz = pows(a,1) * pows(c,3)
|
|
|
|
l(1,n) = a
|
|
l(2,n) = b
|
|
l(3,n) = c
|
|
|
|
VGL(n,1) = xy * pows(c,3)
|
|
|
|
xy = dc * xy
|
|
xz = db * xz
|
|
yz = da * yz
|
|
|
|
VGL(n,2) = pows(a-1,1) * yz
|
|
VGL(n,3) = pows(b-1,2) * xz
|
|
VGL(n,4) = pows(c-1,3) * xy
|
|
|
|
VGL(n,5) = <span style="color: #a020f0;">&</span>
|
|
(da-1.d0) * pows(a-2,1) * yz + <span style="color: #a020f0;">&</span>
|
|
(db-1.d0) * pows(b-2,2) * xz + <span style="color: #a020f0;">&</span>
|
|
(dc-1.d0) * pows(c-2,3) * xy
|
|
|
|
db = db - 1.d0
|
|
<span style="color: #a020f0;">end do</span>
|
|
da = da - 1.d0
|
|
<span style="color: #a020f0;">end do</span>
|
|
dd = dd + 1.d0
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
info = QMCKL_SUCCESS
|
|
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_ao_polynomial_transp_vgl_doc</span>
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_ao_polynomial_transp_vgl_hpc_inline</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;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">X</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">R</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">lmax</span>,
|
|
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">n</span>,
|
|
<span style="color: #228b22;">int32_t</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">L</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ldl</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">VGL</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ldv</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;
|
|
assert (ctx != <span style="color: #008b8b;">NULL</span> && X != <span style="color: #008b8b;">NULL</span> && R != <span style="color: #008b8b;">NULL</span> && n != <span style="color: #008b8b;">NULL</span> && L != <span style="color: #008b8b;">NULL</span> && VGL != <span style="color: #008b8b;">NULL</span>);
|
|
<span style="color: #a020f0;">if</span> (lmax < 0) <span style="color: #a020f0;">return</span> QMCKL_INVALID_ARG_4;
|
|
<span style="color: #a020f0;">if</span> (ldl < 3) <span style="color: #a020f0;">return</span> QMCKL_INVALID_ARG_7;
|
|
|
|
<span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">m</span>;
|
|
|
|
<span style="color: #a020f0;">switch</span> (lmax) {
|
|
<span style="color: #a020f0;">case</span> 0:
|
|
{
|
|
<span style="color: #a020f0;">if</span> (ldv < 1) <span style="color: #a020f0;">return</span> QMCKL_INVALID_ARG_9;
|
|
L[0] = 0; L[1] = 0; L[2] = 0;
|
|
|
|
VGL[0 ] = 1.0;
|
|
VGL[ldv ] = 0.0;
|
|
VGL[ldv<<1 ] = 0.0;
|
|
VGL[(ldv<<1)+ldv] = 0.0;
|
|
VGL[ldv<<2 ] = 0.0;
|
|
m=1;
|
|
<span style="color: #a020f0;">break</span>;
|
|
}
|
|
<span style="color: #a020f0;">case</span> 1:
|
|
{
|
|
<span style="color: #a020f0;">if</span> (ldv < 4) <span style="color: #a020f0;">return</span> QMCKL_INVALID_ARG_9;
|
|
|
|
<span style="color: #a020f0;">if</span> (ldl == 3) {
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">ltmp</span>[12] = {0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1};
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">i</span>=0 ; i<12 ; ++i)
|
|
L[i] = ltmp[i];
|
|
|
|
} <span style="color: #a020f0;">else</span> {
|
|
|
|
<span style="color: #228b22;">int32_t</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">l</span>[4] = {L, L+ldl, L+(ldl<<1), L+ldl+(ldl<<1)};
|
|
l[0][0] = 0; l[0][1] = 0; l[0][2] = 0;
|
|
l[1][0] = 1; l[1][1] = 0; l[1][2] = 0;
|
|
l[2][0] = 0; l[2][1] = 1; l[2][2] = 0;
|
|
l[3][0] = 0; l[3][1] = 0; l[3][2] = 1;
|
|
}
|
|
|
|
|
|
<span style="color: #a020f0;">if</span> (ldv == 4) {
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">tmp</span>[20] = {1.0, X[0]-R[0], X[1]-R[1], X[2]-R[2],
|
|
0.0, 1.0, 0.0, 0.0,
|
|
0.0, 0.0, 1.0, 0.0,
|
|
0.0, 0.0, 0.0, 1.0,
|
|
0.0, 0.0, 0.0, 0.0};
|
|
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">i</span>=0 ; i<20 ; ++i)
|
|
VGL[i] = tmp[i];
|
|
|
|
} <span style="color: #a020f0;">else</span> {
|
|
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl1</span> = VGL;
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl2</span> = VGL + ldv;
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl3</span> = VGL + (ldv << 1);
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl4</span> = VGL + ldv + (ldv << 1);
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl5</span> = VGL + (ldv << 2);
|
|
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">k</span>=0 ; k<4 ; ++k) {
|
|
vgl2[k] = 0.0;
|
|
vgl3[k] = 0.0;
|
|
vgl4[k] = 0.0;
|
|
vgl5[k] = 0.0;
|
|
}
|
|
vgl1[0] = 1.0;
|
|
vgl1[1] = X[0]-R[0];
|
|
vgl1[2] = X[1]-R[1];
|
|
vgl1[3] = X[2]-R[2];
|
|
vgl2[1] = 1.0;
|
|
vgl3[2] = 1.0;
|
|
vgl4[3] = 1.0;
|
|
}
|
|
m=4;
|
|
<span style="color: #a020f0;">break</span>;
|
|
}
|
|
<span style="color: #a020f0;">case</span> 2:
|
|
{
|
|
<span style="color: #a020f0;">if</span> (ldv < 10) <span style="color: #a020f0;">return</span> QMCKL_INVALID_ARG_9;
|
|
<span style="color: #a020f0;">if</span> (ldl == 3) {
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">ltmp</span>[30] = {0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1,
|
|
2, 0, 0, 1, 1, 0, 1, 0, 1, 0, 2, 0,
|
|
0, 1, 1, 0, 0, 2};
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">i</span>=0 ; i<30 ; ++i)
|
|
L[i] = ltmp[i];
|
|
|
|
} <span style="color: #a020f0;">else</span> {
|
|
<span style="color: #228b22;">int32_t</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">l</span>[10];
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">i</span>=0 ; i<10 ; ++i) {
|
|
l[i] = L + i*ldl;
|
|
}
|
|
|
|
l[0][0] = 0; l[0][1] = 0; l[0][2] = 0;
|
|
l[1][0] = 1; l[1][1] = 0; l[1][2] = 0;
|
|
l[2][0] = 0; l[2][1] = 1; l[2][2] = 0;
|
|
l[3][0] = 0; l[3][1] = 0; l[3][2] = 1;
|
|
l[4][0] = 2; l[4][1] = 0; l[4][2] = 0;
|
|
l[5][0] = 1; l[5][1] = 1; l[5][2] = 0;
|
|
l[6][0] = 1; l[6][1] = 0; l[6][2] = 1;
|
|
l[7][0] = 0; l[7][1] = 2; l[7][2] = 0;
|
|
l[8][0] = 0; l[8][1] = 1; l[8][2] = 1;
|
|
l[9][0] = 0; l[9][1] = 0; l[9][2] = 2;
|
|
}
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">Y</span>[3] = { X[0]-R[0],
|
|
X[1]-R[1],
|
|
X[2]-R[2] };
|
|
|
|
<span style="color: #a020f0;">if</span> (ldv == 50) {
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">tmp</span>[50] = {
|
|
1.0, Y[0], Y[1], Y[2], Y[0] * Y[0],
|
|
Y[0] * Y[1], Y[0] * Y[2], Y[1] * Y[1], Y[1] * Y[2], Y[2] * Y[2],
|
|
0.0, 1.0, 0.0, 0.0, Y[0] + Y[0],
|
|
Y[1], Y[2], 0.0, 0.0, 0.0,
|
|
0.0, 0.0, 1.0, 0.0, 0.0,
|
|
Y[0], 0.0, Y[1] + Y[1], Y[2], 0.0,
|
|
0.0, 0.0, 0.0, 1.0, 0.0,
|
|
0.0, Y[0], 0.0, Y[1], Y[2] + Y[2],
|
|
0.0, 0.0, 0.0, 0.0, 2.0,
|
|
0.0, 0.0, 2.0, 0., 2.0 };
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">i</span>=0 ; i<50 ; ++i)
|
|
VGL[i] = tmp[i];
|
|
} <span style="color: #a020f0;">else</span> {
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl1</span> = VGL;
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl2</span> = VGL + ldv;
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl3</span> = VGL + (ldv << 1);
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl4</span> = VGL + 3*ldv;
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl5</span> = VGL + (ldv << 2);
|
|
|
|
vgl1[0] = 1.0 ; vgl1[1] = Y[0] ; vgl1[2] = Y[1];
|
|
vgl1[3] = Y[2] ; vgl1[4] = Y[0]*Y[0]; vgl1[5] = Y[0]*Y[1];
|
|
vgl1[6] = Y[0]*Y[2]; vgl1[7] = Y[1]*Y[1]; vgl1[8] = Y[1]*Y[2];
|
|
vgl1[9] = Y[2]*Y[2];
|
|
|
|
vgl2[0] = 0.0 ; vgl2[1] = 1.0 ; vgl2[2] = 0.0 ;
|
|
vgl2[3] = 0.0 ; vgl2[4] = Y[0]+Y[0]; vgl2[5] = Y[1];
|
|
vgl2[6] = Y[2]; vgl2[7] = 0.0 ; vgl2[8] = 0.0 ;
|
|
vgl2[9] = 0.0 ;
|
|
|
|
vgl3[0] = 0.0; vgl3[1] = 0.0 ; vgl3[2] = 1.0 ;
|
|
vgl3[3] = 0.0; vgl3[4] = 0.0 ; vgl3[5] = Y[0];
|
|
vgl3[6] = 0.0; vgl3[7] = Y[1]+Y[1]; vgl3[8] = Y[2];
|
|
vgl3[9] = 0.0;
|
|
|
|
vgl4[0] = 0.0 ; vgl4[1] = 0.0; vgl4[2] = 0.0 ;
|
|
vgl4[3] = 1.0 ; vgl4[4] = 0.0; vgl4[5] = 0.0 ;
|
|
vgl4[6] = Y[0] ; vgl4[7] = 0.0; vgl4[8] = Y[1];
|
|
vgl4[9] = Y[2]+Y[2];
|
|
|
|
vgl5[0] = 0.0; vgl5[1] = 0.0; vgl5[2] = 0.0;
|
|
vgl5[3] = 0.0; vgl5[4] = 2.0; vgl5[5] = 0.0;
|
|
vgl5[6] = 0.0; vgl5[7] = 2.0; vgl5[8] = 0.0;
|
|
vgl5[9] = 2.0;
|
|
}
|
|
m=10;
|
|
<span style="color: #a020f0;">break</span>;
|
|
}
|
|
<span style="color: #a020f0;">default</span>:
|
|
{
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">size_max</span> = (lmax+1)*(lmax+2)*(lmax+3)/6;
|
|
<span style="color: #a020f0;">if</span> (ldv < size_max) <span style="color: #a020f0;">return</span> QMCKL_INVALID_ARG_9;
|
|
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl1</span> = VGL;
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl2</span> = VGL + ldv;
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl3</span> = VGL + (ldv<<1);
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl4</span> = VGL + ldv + (ldv<<1);
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl5</span> = VGL + (ldv<<2);
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">Y</span>[3] = { X[0]-R[0],
|
|
X[1]-R[1],
|
|
X[2]-R[2] };
|
|
|
|
assert(size_max > lmax+3);
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">pows</span>[3][size_max];
|
|
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">i</span>=0 ; i<3 ; ++i) {
|
|
pows[0][i] = 1.0;
|
|
pows[1][i] = 1.0;
|
|
pows[2][i] = 1.0;
|
|
}
|
|
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">i</span>=3 ; i<=lmax+2 ; ++i) {
|
|
pows[0][i] = pows[0][i-1] * Y[0];
|
|
pows[1][i] = pows[1][i-1] * Y[1];
|
|
pows[2][i] = pows[2][i-1] * Y[2];
|
|
}
|
|
|
|
<span style="color: #228b22;">int32_t</span>* <span style="color: #a0522d;">l</span>[size_max];
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">i</span>=0 ; i<size_max ; ++i) {
|
|
l[i] = &(L[i*ldl]);
|
|
}
|
|
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">i</span>=0 ; i<4 ; ++i) {
|
|
l[i][0] = 0;
|
|
l[i][1] = 0;
|
|
l[i][2] = 0;
|
|
}
|
|
l[1][0] = 1;
|
|
l[2][1] = 1;
|
|
l[3][2] = 1;
|
|
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">k</span>=0 ; k<4 ; ++k) {
|
|
vgl2[k] = 0.0;
|
|
vgl3[k] = 0.0;
|
|
vgl4[k] = 0.0;
|
|
vgl5[k] = 0.0;
|
|
}
|
|
vgl1[0] = 1.0;
|
|
vgl1[1] = Y[0];
|
|
vgl1[2] = Y[1];
|
|
vgl1[3] = Y[2];
|
|
|
|
vgl2[1] = 1.0;
|
|
vgl3[2] = 1.0;
|
|
vgl4[3] = 1.0;
|
|
m=4;
|
|
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">dd</span> = 2.0;
|
|
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">d</span>=2 ; d<= lmax ; ++d) {
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">da</span> = dd;
|
|
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">a</span>=d ; a>=0 ; --a) {
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">db</span> = dd-da;
|
|
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">b</span>=d-a ; b>=0 ; --b) {
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">c</span> = d - a - b;
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">dc</span> = dd - da - db;
|
|
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">xy</span> = pows[0][a+2] * pows[1][b+2];
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">yz</span> = pows[1][b+2] * pows[2][c+2];
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">xz</span> = pows[0][a+2] * pows[2][c+2];
|
|
|
|
l[m][0] = a;
|
|
l[m][1] = b;
|
|
l[m][2] = c;
|
|
|
|
vgl1[m] = xy * pows[2][c+2];
|
|
|
|
xy *= dc;
|
|
xz *= db;
|
|
yz *= da;
|
|
|
|
vgl2[m] = pows[0][a+1] * yz;
|
|
vgl3[m] = pows[1][b+1] * xz;
|
|
vgl4[m] = pows[2][c+1] * xy;
|
|
|
|
vgl5[m] = (da-1.) * pows[0][a] * yz +
|
|
(db-1.) * pows[1][b] * xz +
|
|
(dc-1.) * pows[2][c] * xy;
|
|
|
|
db -= 1.0;
|
|
++m;
|
|
}
|
|
da -= 1.0;
|
|
}
|
|
dd += 1.0;
|
|
}
|
|
}
|
|
}
|
|
*n = m;
|
|
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
|
}
|
|
|
|
<span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_ao_polynomial_transp_vgl_hpc</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;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">X</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">R</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">lmax</span>,
|
|
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">n</span>,
|
|
<span style="color: #228b22;">int32_t</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">L</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ldl</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">VGL</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ldv</span> )
|
|
{
|
|
<span style="color: #a020f0;">return</span> qmckl_ao_polynomial_transp_vgl_hpc_inline (context,
|
|
X, R, lmax, n, L, ldl, VGL, ldv );
|
|
}
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgd6efc3d" class="outline-2">
|
|
<h2 id="orgd6efc3d"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
|
<div class="outline-text-2" id="text-5">
|
|
</div>
|
|
<div id="outline-container-orgffd133a" class="outline-3">
|
|
<h3 id="orgffd133a"><span class="section-number-3">5.1</span> Determination of nucleus ranges</h3>
|
|
<div class="outline-text-3" id="text-5-1">
|
|
<p>
|
|
The range of a nucleus is defined as the distance beyond which all
|
|
the AOs are zero, up to a given precision. For all possible numbers
|
|
of bits of precision (1-53), a range is given.
|
|
</p>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_nucleus_range_gaussian</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;">int64_t</span> <span style="color: #a0522d;">ao_num</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;">nucl_num</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucl_coord</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">nucleus_index</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">nucleus_shell_num</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span>* <span style="color: #a0522d;">nucleus_max_ang_mom</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;">int64_t</span>* <span style="color: #a0522d;">shell_prim_num</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;">ao_factor</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_expo</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coefficient_normalized</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">nucleus_range</span>);
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_compute_nucleus_range_gaussian</span>(context, <span style="color: #a020f0;">&</span>
|
|
ao_num, shell_num, prim_num, nucl_num, <span style="color: #a020f0;">&</span>
|
|
nucl_coord, nucleus_index, nucleus_shell_num, <span style="color: #a020f0;">&</span>
|
|
nucleus_max_ang_mom, shell_prim_index, shell_prim_num, shell_ang_mom, <span style="color: #a020f0;">&</span>
|
|
ao_factor, expo, coef_normalized, nucleus_range) <span style="color: #a020f0;">&</span>
|
|
<span style="color: #a020f0;">bind</span>(C) <span style="color: #a020f0;">result</span>(info)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>, <span style="color: #a020f0;">only</span>: qmckl_ao_polynomial_vgl, qmckl_get_numprec_precision
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
|
<span style="color: #228b22;">integer</span> (qmckl_context), <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> ao_num</span>
|
|
<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: #a020f0;">value</span> ::<span style="color: #a0522d;"> nucl_num</span>
|
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucl_coord(nucl_num,3)</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;"> nucleus_index(nucl_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;"> nucleus_shell_num(nucl_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;"> nucleus_max_ang_mom(nucl_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;">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_int32_t</span>) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> shell_ang_mom(shell_num)</span>
|
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ao_factor(ao_num)</span>
|
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> expo(prim_num)</span>
|
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coef_normalized(prim_num)</span>
|
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> nucleus_range(nucl_num,53)</span>
|
|
|
|
<span style="color: #228b22;">integer</span>(qmckl_exit_code) ::<span style="color: #a0522d;"> info</span>
|
|
|
|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> e_coord(3), n_coord(3)</span>
|
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> n_poly, iprim, iprim_start, iprim_end</span>
|
|
<span style="color: #228b22;">integer</span> ::<span style="color: #a0522d;"> l, il, k, iprecision</span>
|
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> ipoint, inucl, ishell</span>
|
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> ishell_start, ishell_end</span>
|
|
<span style="color: #228b22;">integer</span> ::<span style="color: #a0522d;"> lstart(0:20)</span>
|
|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> shell_vgl(3)</span>
|
|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> x, y, z, r2, ar2, two_a</span>
|
|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> vmax, cutoff, v</span>
|
|
|
|
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> poly_vgl(:,:), ao_vgl(:,:)</span>
|
|
<span style="color: #228b22;">integer</span> , <span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> powers(:,:), ao_index(:)</span>
|
|
|
|
<span style="color: #a020f0;">allocate</span>(poly_vgl(5,ao_num), powers(3,ao_num), ao_index(ao_num))
|
|
|
|
! <span style="color: #b22222;">Pre-computed data</span>
|
|
<span style="color: #a020f0;">do</span> l=0,20
|
|
lstart(l) = l*(l+1)*(l+2)/6 +1
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
k=1
|
|
<span style="color: #a020f0;">do</span> inucl=1,nucl_num
|
|
ishell_start = nucleus_index(inucl) + 1
|
|
ishell_end = nucleus_index(inucl) + nucleus_shell_num(inucl)
|
|
<span style="color: #a020f0;">do</span> ishell = ishell_start, ishell_end
|
|
l = shell_ang_mom(ishell)
|
|
ao_index(ishell) = k
|
|
k = k + lstart(l+1) - lstart(l)
|
|
<span style="color: #a020f0;">end do</span>
|
|
<span style="color: #a020f0;">end do</span>
|
|
info = QMCKL_SUCCESS
|
|
|
|
n_coord(1) = 0.d0
|
|
n_coord(2) = 0.d0
|
|
n_coord(3) = 0.d0
|
|
e_coord(2) = 0.d0
|
|
e_coord(3) = 0.d0
|
|
|
|
nucleus_range = 50.d0
|
|
|
|
<span style="color: #a020f0;">do</span> inucl=1,nucl_num
|
|
|
|
x = 50.d0
|
|
<span style="color: #a020f0;">do</span> iprecision = 53,2,-1
|
|
|
|
cutoff = 1.d0 / ( 2.d0** (iprecision-2) )
|
|
|
|
vmax = 0.d0
|
|
<span style="color: #a020f0;">do while</span> ( (vmax < cutoff) <span style="color: #a020f0;">.and.</span> (x > 0.d0) )
|
|
x = x - .1d0
|
|
vmax = 0.d0
|
|
e_coord(1) = x
|
|
r2 = x*x
|
|
|
|
! <span style="color: #b22222;">Compute polynomials</span>
|
|
info = qmckl_ao_polynomial_vgl(context, e_coord, n_coord, <span style="color: #a020f0;">&</span>
|
|
nucleus_max_ang_mom(inucl), n_poly, powers, 3_8, <span style="color: #a020f0;">&</span>
|
|
poly_vgl, 5_8)
|
|
|
|
! <span style="color: #b22222;">Loop over shells</span>
|
|
ishell_start = nucleus_index(inucl) + 1
|
|
ishell_end = nucleus_index(inucl) + nucleus_shell_num(inucl)
|
|
<span style="color: #a020f0;">do</span> ishell = ishell_start, ishell_end
|
|
shell_vgl(1) = 0.d0
|
|
shell_vgl(2) = 0.d0
|
|
shell_vgl(3) = 0.d0
|
|
|
|
iprim_start = shell_prim_index(ishell) + 1
|
|
iprim_end = shell_prim_index(ishell) + shell_prim_num(ishell)
|
|
|
|
<span style="color: #a020f0;">do</span> iprim = iprim_start, iprim_end
|
|
|
|
ar2 = expo(iprim)*r2
|
|
|
|
v = coef_normalized(iprim) * dexp(-ar2)
|
|
two_a = -2.d0 * expo(iprim) * v
|
|
|
|
shell_vgl(1) = shell_vgl(1) + v
|
|
shell_vgl(2) = shell_vgl(2) + two_a * x
|
|
shell_vgl(3) = shell_vgl(3) + two_a * (3.d0 - 2.d0*ar2)
|
|
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
k = ao_index(ishell)
|
|
l = shell_ang_mom(ishell)
|
|
<span style="color: #a020f0;">do</span> il = lstart(l), lstart(l+1)-1
|
|
vmax = <span style="color: #a020f0;">max</span>(vmax, poly_vgl(1,il) * shell_vgl(1) * ao_factor(k))
|
|
vmax = <span style="color: #a020f0;">max</span>(vmax, ( poly_vgl(2,il) * shell_vgl(1) + poly_vgl(1,il) * shell_vgl(2) ) * ao_factor(k))
|
|
vmax = <span style="color: #a020f0;">max</span>(vmax, ( poly_vgl(5,il) * shell_vgl(3) + poly_vgl(1,il) * shell_vgl(3) + <span style="color: #a020f0;">&</span>
|
|
2.d0 * (poly_vgl(2,il) * shell_vgl(2) ) ) * ao_factor(k) )
|
|
|
|
k = k+1
|
|
<span style="color: #a020f0;">end do</span>
|
|
<span style="color: #a020f0;">end do</span>
|
|
<span style="color: #a020f0;">end do</span>
|
|
nucleus_range(inucl,iprecision) = x
|
|
<span style="color: #a020f0;">end do</span>
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
|
|
|
|
<span style="color: #a020f0;">deallocate</span>(poly_vgl, powers)
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_nucleus_range_gaussian</span>
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org1c2cc61" class="outline-3">
|
|
<h3 id="org1c2cc61"><span class="section-number-3">5.2</span> Values only</h3>
|
|
<div class="outline-text-3" id="text-5-2">
|
|
</div>
|
|
<div id="outline-container-org8ac7a82" class="outline-4">
|
|
<h4 id="org8ac7a82"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
|
<div class="outline-text-4" id="text-5-2-1">
|
|
<table id="org97dbce5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
<colgroup>
|
|
<col class="org-left" />
|
|
|
|
<col class="org-left" />
|
|
|
|
<col class="org-left" />
|
|
|
|
<col class="org-left" />
|
|
</colgroup>
|
|
<thead>
|
|
<tr>
|
|
<th scope="col" class="org-left">Variable</th>
|
|
<th scope="col" class="org-left">Type</th>
|
|
<th scope="col" class="org-left">In/Out</th>
|
|
<th scope="col" class="org-left">Description</th>
|
|
</tr>
|
|
</thead>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"><code>context</code></td>
|
|
<td class="org-left"><code>qmckl_context</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Global state</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>ao_num</code></td>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of AOs</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>shell_num</code></td>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of shells</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>point_num</code></td>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of points</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>nucl_num</code></td>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of nuclei</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>coord</code></td>
|
|
<td class="org-left"><code>double[3][point_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Coordinates</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>nucl_coord</code></td>
|
|
<td class="org-left"><code>double[3][nucl_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Nuclear coordinates</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>nucleus_index</code></td>
|
|
<td class="org-left"><code>int64_t[nucl_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Index of the 1st shell of each nucleus</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>nucleus_shell_num</code></td>
|
|
<td class="org-left"><code>int64_t[nucl_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of shells per nucleus</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>nucleus_range</code></td>
|
|
<td class="org-left"><code>double[nucl_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Range beyond which all is zero</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>nucleus_max_ang_mom</code></td>
|
|
<td class="org-left"><code>int32_t[nucl_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Maximum angular momentum per nucleus</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>shell_ang_mom</code></td>
|
|
<td class="org-left"><code>int32_t[shell_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Angular momentum of each shell</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>ao_factor</code></td>
|
|
<td class="org-left"><code>double[ao_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Normalization factor of the AOs</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>shell_vgl</code></td>
|
|
<td class="org-left"><code>double[point_num][5][shell_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Value, gradients and Laplacian of the shells</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>ao_value</code></td>
|
|
<td class="org-left"><code>double[point_num][ao_num]</code></td>
|
|
<td class="org-left">out</td>
|
|
<td class="org-left">Values of the AOs</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_compute_ao_value_doc</span>(context, <span style="color: #a020f0;">&</span>
|
|
ao_num, shell_num, point_num, nucl_num, <span style="color: #a020f0;">&</span>
|
|
coord, nucl_coord, nucleus_index, nucleus_shell_num, <span style="color: #a020f0;">&</span>
|
|
nucleus_range, nucleus_max_ang_mom, shell_ang_mom, <span style="color: #a020f0;">&</span>
|
|
ao_factor, shell_vgl, ao_value) <span style="color: #a020f0;">&</span>
|
|
<span style="color: #a020f0;">bind</span>(C) <span style="color: #a020f0;">result</span>(info)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>, <span style="color: #a020f0;">only</span>: qmckl_ao_polynomial_vgl, qmckl_get_numprec_precision
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
|
<span style="color: #228b22;">integer</span> (qmckl_context), <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> ao_num</span>
|
|
<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;"> point_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;"> nucl_num</span>
|
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coord(point_num,3)</span>
|
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucl_coord(nucl_num,3)</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;"> nucleus_index(nucl_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;"> nucleus_shell_num(nucl_num)</span>
|
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucleus_range(nucl_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;"> nucleus_max_ang_mom(nucl_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;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ao_factor(ao_num)</span>
|
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> shell_vgl(shell_num,5,point_num)</span>
|
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> ao_value(ao_num,point_num)</span>
|
|
|
|
<span style="color: #228b22;">integer</span>(qmckl_exit_code) ::<span style="color: #a0522d;"> info</span>
|
|
|
|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> e_coord(3), n_coord(3)</span>
|
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> n_poly</span>
|
|
<span style="color: #228b22;">integer</span> ::<span style="color: #a0522d;"> l, il, k</span>
|
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> ipoint, inucl, ishell</span>
|
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> ishell_start, ishell_end</span>
|
|
<span style="color: #228b22;">integer</span> ::<span style="color: #a0522d;"> lstart(0:20)</span>
|
|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> x, y, z, r2</span>
|
|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> cutoff</span>
|
|
|
|
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> poly_vgl(:,:)</span>
|
|
<span style="color: #228b22;">integer</span> , <span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> powers(:,:), ao_index(:)</span>
|
|
|
|
<span style="color: #a020f0;">allocate</span>(poly_vgl(5,ao_num), powers(3,ao_num), ao_index(ao_num))
|
|
|
|
! <span style="color: #b22222;">Pre-computed data</span>
|
|
<span style="color: #a020f0;">do</span> l=0,20
|
|
lstart(l) = l*(l+1)*(l+2)/6 +1
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
k=1
|
|
<span style="color: #a020f0;">do</span> inucl=1,nucl_num
|
|
ishell_start = nucleus_index(inucl) + 1
|
|
ishell_end = nucleus_index(inucl) + nucleus_shell_num(inucl)
|
|
<span style="color: #a020f0;">do</span> ishell = ishell_start, ishell_end
|
|
l = shell_ang_mom(ishell)
|
|
ao_index(ishell) = k
|
|
k = k + lstart(l+1) - lstart(l)
|
|
<span style="color: #a020f0;">end do</span>
|
|
<span style="color: #a020f0;">end do</span>
|
|
info = QMCKL_SUCCESS
|
|
|
|
! <span style="color: #b22222;">Don't compute polynomials when the radial part is zero.</span>
|
|
cutoff = qmckl_get_numprec_precision(context)
|
|
cutoff = dlog(2.d0**(cutoff-2))
|
|
|
|
<span style="color: #a020f0;">do</span> ipoint = 1, point_num
|
|
e_coord(1) = coord(ipoint,1)
|
|
e_coord(2) = coord(ipoint,2)
|
|
e_coord(3) = coord(ipoint,3)
|
|
ao_value(:,ipoint) = 0.d0
|
|
<span style="color: #a020f0;">do</span> inucl=1,nucl_num
|
|
n_coord(1) = nucl_coord(inucl,1)
|
|
n_coord(2) = nucl_coord(inucl,2)
|
|
n_coord(3) = nucl_coord(inucl,3)
|
|
|
|
! <span style="color: #b22222;">Test if the point is in the range of the nucleus</span>
|
|
x = e_coord(1) - n_coord(1)
|
|
y = e_coord(2) - n_coord(2)
|
|
z = e_coord(3) - n_coord(3)
|
|
|
|
r2 = x*x + y*y + z*z
|
|
|
|
<span style="color: #a020f0;">if</span> (r2 > cutoff*nucleus_range(inucl)) <span style="color: #a020f0;">then</span>
|
|
<span style="color: #a020f0;">cycle</span>
|
|
<span style="color: #a020f0;">end if</span>
|
|
|
|
! <span style="color: #b22222;">Compute polynomials</span>
|
|
info = qmckl_ao_polynomial_vgl(context, e_coord, n_coord, <span style="color: #a020f0;">&</span>
|
|
nucleus_max_ang_mom(inucl), n_poly, powers, 3_8, <span style="color: #a020f0;">&</span>
|
|
poly_vgl, 5_8)
|
|
|
|
! <span style="color: #b22222;">Loop over shells</span>
|
|
ishell_start = nucleus_index(inucl) + 1
|
|
ishell_end = nucleus_index(inucl) + nucleus_shell_num(inucl)
|
|
<span style="color: #a020f0;">do</span> ishell = ishell_start, ishell_end
|
|
k = ao_index(ishell)
|
|
l = shell_ang_mom(ishell)
|
|
<span style="color: #a020f0;">do</span> il = lstart(l), lstart(l+1)-1
|
|
! <span style="color: #b22222;">Value</span>
|
|
ao_value(k,ipoint) = <span style="color: #a020f0;">&</span>
|
|
poly_vgl(1,il) * shell_vgl(ishell,1,ipoint) * ao_factor(k)
|
|
k = k+1
|
|
<span style="color: #a020f0;">end do</span>
|
|
<span style="color: #a020f0;">end do</span>
|
|
<span style="color: #a020f0;">end do</span>
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
<span style="color: #a020f0;">deallocate</span>(poly_vgl, powers)
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_ao_value_doc</span>
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org0946ac9" class="outline-4">
|
|
<h4 id="org0946ac9"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
|
<div class="outline-text-4" id="text-5-2-2">
|
|
<table id="orgff7656d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
<colgroup>
|
|
<col class="org-left" />
|
|
|
|
<col class="org-left" />
|
|
|
|
<col class="org-left" />
|
|
|
|
<col class="org-left" />
|
|
</colgroup>
|
|
<thead>
|
|
<tr>
|
|
<th scope="col" class="org-left">Variable</th>
|
|
<th scope="col" class="org-left">Type</th>
|
|
<th scope="col" class="org-left">In/Out</th>
|
|
<th scope="col" class="org-left">Description</th>
|
|
</tr>
|
|
</thead>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"><code>context</code></td>
|
|
<td class="org-left"><code>qmckl_context</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Global state</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>ao_num</code></td>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of AOs</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>shell_num</code></td>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of shells</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>prim_num</code></td>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of primitives</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>point_num</code></td>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of points</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>nucl_num</code></td>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of nuclei</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>coord</code></td>
|
|
<td class="org-left"><code>double[3][point_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Coordinates</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>nucl_coord</code></td>
|
|
<td class="org-left"><code>double[3][nucl_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Nuclear coordinates</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>nucleus_index</code></td>
|
|
<td class="org-left"><code>int64_t[nucl_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Index of the 1st shell of each nucleus</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>nucleus_shell_num</code></td>
|
|
<td class="org-left"><code>int64_t[nucl_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of shells per nucleus</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>nucleus_range</code></td>
|
|
<td class="org-left"><code>double[nucl_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Range beyond which all is zero</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>nucleus_max_ang_mom</code></td>
|
|
<td class="org-left"><code>int32_t[nucl_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Maximum angular momentum per nucleus</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>shell_ang_mom</code></td>
|
|
<td class="org-left"><code>int32_t[shell_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Angular momentum of each shell</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>shell_prim_index</code></td>
|
|
<td class="org-left"><code>int64_t[shell_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Index of the 1st primitive of each shell</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>shell_prim_num</code></td>
|
|
<td class="org-left"><code>int64_t[shell_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of primitives per shell</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>ao_factor</code></td>
|
|
<td class="org-left"><code>double[ao_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Normalization factor of the AOs</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>ao_expo</code></td>
|
|
<td class="org-left"><code>double[prim_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Value, gradients and Laplacian of the shells</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>coef_normalized</code></td>
|
|
<td class="org-left"><code>double[prim_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Value, gradients and Laplacian of the shells</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>ao_value</code></td>
|
|
<td class="org-left"><code>double[point_num][ao_num]</code></td>
|
|
<td class="org-left">out</td>
|
|
<td class="org-left">Values of the AOs</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org30c6a36" class="outline-4">
|
|
<h4 id="org30c6a36"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
|
<div class="outline-text-4" id="text-5-2-3">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_value_doc</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;">int64_t</span> <span style="color: #a0522d;">ao_num</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;">point_num</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucl_num</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coord</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucl_coord</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">nucleus_index</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">nucleus_shell_num</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucleus_range</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span>* <span style="color: #a0522d;">nucleus_max_ang_mom</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;">ao_factor</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">shell_vgl</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ao_value</span> );
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_value_hpc_gaussian</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;">int64_t</span> <span style="color: #a0522d;">ao_num</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;">int32_t</span>* <span style="color: #a0522d;">prim_num_per_nucleus</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">point_num</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucl_num</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coord</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucl_coord</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">nucleus_index</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">nucleus_shell_num</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucleus_range</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span>* <span style="color: #a0522d;">nucleus_max_ang_mom</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;">ao_factor</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_matrix</span> <span style="color: #a0522d;">expo_per_nucleus</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_tensor</span> <span style="color: #a0522d;">coef_per_nucleus</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ao_value</span> );
|
|
<span style="color: #483d8b;">#endif</span>
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgb413cac" class="outline-3">
|
|
<h3 id="orgb413cac"><span class="section-number-3">5.3</span> Value, gradients, Laplacian</h3>
|
|
<div class="outline-text-3" id="text-5-3">
|
|
</div>
|
|
<div id="outline-container-org11f7df7" class="outline-4">
|
|
<h4 id="org11f7df7"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
|
<div class="outline-text-4" id="text-5-3-1">
|
|
<table id="org14333f1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
<colgroup>
|
|
<col class="org-left" />
|
|
|
|
<col class="org-left" />
|
|
|
|
<col class="org-left" />
|
|
|
|
<col class="org-left" />
|
|
</colgroup>
|
|
<thead>
|
|
<tr>
|
|
<th scope="col" class="org-left">Variable</th>
|
|
<th scope="col" class="org-left">Type</th>
|
|
<th scope="col" class="org-left">In/Out</th>
|
|
<th scope="col" class="org-left">Description</th>
|
|
</tr>
|
|
</thead>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"><code>context</code></td>
|
|
<td class="org-left"><code>qmckl_context</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Global state</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>ao_num</code></td>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of AOs</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>shell_num</code></td>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of shells</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>point_num</code></td>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of points</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>nucl_num</code></td>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of nuclei</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>coord</code></td>
|
|
<td class="org-left"><code>double[3][point_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Coordinates</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>nucl_coord</code></td>
|
|
<td class="org-left"><code>double[3][nucl_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Nuclear coordinates</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>nucleus_index</code></td>
|
|
<td class="org-left"><code>int64_t[nucl_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Index of the 1st shell of each nucleus</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>nucleus_shell_num</code></td>
|
|
<td class="org-left"><code>int64_t[nucl_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of shells per nucleus</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>nucleus_range</code></td>
|
|
<td class="org-left"><code>double[nucl_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Range beyond which all is zero</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>nucleus_max_ang_mom</code></td>
|
|
<td class="org-left"><code>int32_t[nucl_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Maximum angular momentum per nucleus</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>shell_ang_mom</code></td>
|
|
<td class="org-left"><code>int32_t[shell_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Angular momentum of each shell</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>ao_factor</code></td>
|
|
<td class="org-left"><code>double[ao_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Normalization factor of the AOs</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>shell_vgl</code></td>
|
|
<td class="org-left"><code>double[point_num][5][shell_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Value, gradients and Laplacian of the shells</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>ao_vgl</code></td>
|
|
<td class="org-left"><code>double[point_num][5][ao_num]</code></td>
|
|
<td class="org-left">out</td>
|
|
<td class="org-left">Value, gradients and Laplacian of the AOs</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span>(context, <span style="color: #a020f0;">&</span>
|
|
ao_num, shell_num, point_num, nucl_num, <span style="color: #a020f0;">&</span>
|
|
coord, nucl_coord, nucleus_index, nucleus_shell_num, <span style="color: #a020f0;">&</span>
|
|
nucleus_range, nucleus_max_ang_mom, shell_ang_mom, <span style="color: #a020f0;">&</span>
|
|
ao_factor, shell_vgl, ao_vgl) <span style="color: #a020f0;">&</span>
|
|
<span style="color: #a020f0;">bind</span>(C) <span style="color: #a020f0;">result</span>(info)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>, <span style="color: #a020f0;">only</span> : qmckl_ao_polynomial_vgl, qmckl_get_numprec_precision
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
|
<span style="color: #228b22;">integer</span> (qmckl_context), <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> ao_num</span>
|
|
<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;"> point_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;"> nucl_num</span>
|
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coord(point_num,3)</span>
|
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucl_coord(nucl_num,3)</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;"> nucleus_index(nucl_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;"> nucleus_shell_num(nucl_num)</span>
|
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucleus_range(nucl_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;"> nucleus_max_ang_mom(nucl_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;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ao_factor(ao_num)</span>
|
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> shell_vgl(shell_num,5,point_num)</span>
|
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> ao_vgl(ao_num,5,point_num)</span>
|
|
<span style="color: #228b22;">integer</span>(qmckl_exit_code) ::<span style="color: #a0522d;"> info</span>
|
|
|
|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> e_coord(3), n_coord(3)</span>
|
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> n_poly</span>
|
|
<span style="color: #228b22;">integer</span> ::<span style="color: #a0522d;"> l, il, k</span>
|
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> ipoint, inucl, ishell</span>
|
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> ishell_start, ishell_end</span>
|
|
<span style="color: #228b22;">integer</span> ::<span style="color: #a0522d;"> lstart(0:20)</span>
|
|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> x, y, z, r2</span>
|
|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> cutoff</span>
|
|
|
|
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> poly_vgl(:,:)</span>
|
|
<span style="color: #228b22;">integer</span> , <span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> powers(:,:), ao_index(:)</span>
|
|
|
|
<span style="color: #a020f0;">allocate</span>(poly_vgl(5,ao_num), powers(3,ao_num), ao_index(ao_num))
|
|
|
|
! <span style="color: #b22222;">Pre-computed data</span>
|
|
<span style="color: #a020f0;">do</span> l=0,20
|
|
lstart(l) = l*(l+1)*(l+2)/6 +1
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
k=1
|
|
<span style="color: #a020f0;">do</span> inucl=1,nucl_num
|
|
ishell_start = nucleus_index(inucl) + 1
|
|
ishell_end = nucleus_index(inucl) + nucleus_shell_num(inucl)
|
|
<span style="color: #a020f0;">do</span> ishell = ishell_start, ishell_end
|
|
l = shell_ang_mom(ishell)
|
|
ao_index(ishell) = k
|
|
k = k + lstart(l+1) - lstart(l)
|
|
<span style="color: #a020f0;">end do</span>
|
|
<span style="color: #a020f0;">end do</span>
|
|
info = QMCKL_SUCCESS
|
|
|
|
! <span style="color: #b22222;">Don't compute polynomials when the radial part is zero.</span>
|
|
cutoff = qmckl_get_numprec_precision(context)
|
|
cutoff = dlog(2.d0**(cutoff-2))
|
|
|
|
<span style="color: #a020f0;">do</span> ipoint = 1, point_num
|
|
e_coord(1) = coord(ipoint,1)
|
|
e_coord(2) = coord(ipoint,2)
|
|
e_coord(3) = coord(ipoint,3)
|
|
ao_vgl(:,:,ipoint) = 0.d0
|
|
<span style="color: #a020f0;">do</span> inucl=1,nucl_num
|
|
n_coord(1) = nucl_coord(inucl,1)
|
|
n_coord(2) = nucl_coord(inucl,2)
|
|
n_coord(3) = nucl_coord(inucl,3)
|
|
|
|
! <span style="color: #b22222;">Test if the point is in the range of the nucleus</span>
|
|
x = e_coord(1) - n_coord(1)
|
|
y = e_coord(2) - n_coord(2)
|
|
z = e_coord(3) - n_coord(3)
|
|
|
|
r2 = x*x + y*y + z*z
|
|
|
|
<span style="color: #a020f0;">if</span> (r2 > cutoff*nucleus_range(inucl)) <span style="color: #a020f0;">then</span>
|
|
<span style="color: #a020f0;">cycle</span>
|
|
<span style="color: #a020f0;">end if</span>
|
|
|
|
! <span style="color: #b22222;">Compute polynomials</span>
|
|
info = qmckl_ao_polynomial_vgl(context, e_coord, n_coord, <span style="color: #a020f0;">&</span>
|
|
nucleus_max_ang_mom(inucl), n_poly, powers, 3_8, <span style="color: #a020f0;">&</span>
|
|
poly_vgl, 5_8)
|
|
|
|
! <span style="color: #b22222;">Loop over shells</span>
|
|
ishell_start = nucleus_index(inucl) + 1
|
|
ishell_end = nucleus_index(inucl) + nucleus_shell_num(inucl)
|
|
<span style="color: #a020f0;">do</span> ishell = ishell_start, ishell_end
|
|
k = ao_index(ishell)
|
|
l = shell_ang_mom(ishell)
|
|
<span style="color: #a020f0;">do</span> il = lstart(l), lstart(l+1)-1
|
|
! <span style="color: #b22222;">Value</span>
|
|
ao_vgl(k,1,ipoint) = <span style="color: #a020f0;">&</span>
|
|
poly_vgl(1,il) * shell_vgl(ishell,1,ipoint) * ao_factor(k)
|
|
|
|
! <span style="color: #b22222;">Grad_x</span>
|
|
ao_vgl(k,2,ipoint) = ( <span style="color: #a020f0;">&</span>
|
|
poly_vgl(2,il) * shell_vgl(ishell,1,ipoint) + <span style="color: #a020f0;">&</span>
|
|
poly_vgl(1,il) * shell_vgl(ishell,2,ipoint) <span style="color: #a020f0;">&</span>
|
|
) * ao_factor(k)
|
|
|
|
! <span style="color: #b22222;">Grad_y</span>
|
|
ao_vgl(k,3,ipoint) = ( <span style="color: #a020f0;">&</span>
|
|
poly_vgl(3,il) * shell_vgl(ishell,1,ipoint) + <span style="color: #a020f0;">&</span>
|
|
poly_vgl(1,il) * shell_vgl(ishell,3,ipoint) <span style="color: #a020f0;">&</span>
|
|
) * ao_factor(k)
|
|
|
|
! <span style="color: #b22222;">Grad_z</span>
|
|
ao_vgl(k,4,ipoint) = ( <span style="color: #a020f0;">&</span>
|
|
poly_vgl(4,il) * shell_vgl(ishell,1,ipoint) + <span style="color: #a020f0;">&</span>
|
|
poly_vgl(1,il) * shell_vgl(ishell,4,ipoint) <span style="color: #a020f0;">&</span>
|
|
) * ao_factor(k)
|
|
|
|
! <span style="color: #b22222;">Lapl_z</span>
|
|
ao_vgl(k,5,ipoint) = ( <span style="color: #a020f0;">&</span>
|
|
poly_vgl(5,il) * shell_vgl(ishell,1,ipoint) + <span style="color: #a020f0;">&</span>
|
|
poly_vgl(1,il) * shell_vgl(ishell,5,ipoint) + <span style="color: #a020f0;">&</span>
|
|
2.d0 * ( <span style="color: #a020f0;">&</span>
|
|
poly_vgl(2,il) * shell_vgl(ishell,2,ipoint) + <span style="color: #a020f0;">&</span>
|
|
poly_vgl(3,il) * shell_vgl(ishell,3,ipoint) + <span style="color: #a020f0;">&</span>
|
|
poly_vgl(4,il) * shell_vgl(ishell,4,ipoint) ) <span style="color: #a020f0;">&</span>
|
|
) * ao_factor(k)
|
|
|
|
k = k+1
|
|
<span style="color: #a020f0;">end do</span>
|
|
<span style="color: #a020f0;">end do</span>
|
|
<span style="color: #a020f0;">end do</span>
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
<span style="color: #a020f0;">deallocate</span>(poly_vgl, powers)
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span>
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org47b8bf2" class="outline-4">
|
|
<h4 id="org47b8bf2"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
|
<div class="outline-text-4" id="text-5-3-2">
|
|
<table id="org7fec46e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
<colgroup>
|
|
<col class="org-left" />
|
|
|
|
<col class="org-left" />
|
|
|
|
<col class="org-left" />
|
|
|
|
<col class="org-left" />
|
|
</colgroup>
|
|
<thead>
|
|
<tr>
|
|
<th scope="col" class="org-left">Variable</th>
|
|
<th scope="col" class="org-left">Type</th>
|
|
<th scope="col" class="org-left">In/Out</th>
|
|
<th scope="col" class="org-left">Description</th>
|
|
</tr>
|
|
</thead>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"><code>context</code></td>
|
|
<td class="org-left"><code>qmckl_context</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Global state</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>ao_num</code></td>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of AOs</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>shell_num</code></td>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of shells</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>prim_num</code></td>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of primitives</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>point_num</code></td>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of points</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>nucl_num</code></td>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of nuclei</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>coord</code></td>
|
|
<td class="org-left"><code>double[3][point_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Coordinates</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>nucl_coord</code></td>
|
|
<td class="org-left"><code>double[3][nucl_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Nuclear coordinates</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>nucleus_index</code></td>
|
|
<td class="org-left"><code>int64_t[nucl_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Index of the 1st shell of each nucleus</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>nucleus_shell_num</code></td>
|
|
<td class="org-left"><code>int64_t[nucl_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of shells per nucleus</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>nucleus_range</code></td>
|
|
<td class="org-left"><code>double[nucl_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Range beyond which all is zero</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>nucleus_max_ang_mom</code></td>
|
|
<td class="org-left"><code>int32_t[nucl_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Maximum angular momentum per nucleus</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>shell_ang_mom</code></td>
|
|
<td class="org-left"><code>int32_t[shell_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Angular momentum of each shell</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>shell_prim_index</code></td>
|
|
<td class="org-left"><code>int64_t[shell_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Index of the 1st primitive of each shell</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>shell_prim_num</code></td>
|
|
<td class="org-left"><code>int64_t[shell_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of primitives per shell</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>ao_factor</code></td>
|
|
<td class="org-left"><code>double[ao_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Normalization factor of the AOs</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>ao_expo</code></td>
|
|
<td class="org-left"><code>double[prim_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Exponents of the primitives</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>coef_normalized</code></td>
|
|
<td class="org-left"><code>double[prim_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Normalized coefficients of the primitives</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>ao_vgl</code></td>
|
|
<td class="org-left"><code>double[point_num][5][ao_num]</code></td>
|
|
<td class="org-left">out</td>
|
|
<td class="org-left">Value, gradients and Laplacian of the AOs</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</div>
|
|
|
|
|
|
<div id="outline-container-org2b98700" class="outline-4">
|
|
<h4 id="org2b98700"><span class="section-number-4">5.3.3</span> Interfaces</h4>
|
|
<div class="outline-text-4" id="text-5-3-3">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span> (
|
|
<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;">int64_t</span> <span style="color: #a0522d;">ao_num</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;">point_num</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucl_num</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coord</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucl_coord</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">nucleus_index</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">nucleus_shell_num</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucleus_range</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span>* <span style="color: #a0522d;">nucleus_max_ang_mom</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;">ao_factor</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">shell_vgl</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ao_vgl</span> );
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_hpc_gaussian</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;">int64_t</span> <span style="color: #a0522d;">ao_num</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;">int32_t</span>* <span style="color: #a0522d;">prim_num_per_nucleus</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">point_num</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucl_num</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coord</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucl_coord</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">nucleus_index</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">nucleus_shell_num</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucleus_range</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span>* <span style="color: #a0522d;">nucleus_max_ang_mom</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span>* <span style="color: #a0522d;">shell_ang_mom</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_factor</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_matrix</span> <span style="color: #a0522d;">expo_per_nucleus</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_tensor</span> <span style="color: #a0522d;">coef_per_nucleus</span>,
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<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ao_vgl</span> );
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<span style="color: #483d8b;">#endif</span>
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</pre>
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</div>
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</div>
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</div>
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</div>
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</div>
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</div>
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<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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<p class="date">Created: 2024-03-29 Fri 08:29</p>
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<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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</div>
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</body>
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</html>
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