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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">Molecular 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="#org6816eec">1. Context</a>
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<ul>
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<li><a href="#org7745a42">1.1. Data structure</a></li>
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<li><a href="#orgb7d39ad">1.2. Initialization functions</a></li>
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<li><a href="#org3f3b495">1.3. Cusp adjsutment functions</a></li>
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<li><a href="#orgbdf4b36">1.4. Access functions</a>
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<ul>
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<li><a href="#orgf268b5d">1.4.1. Fortran interfaces</a></li>
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</ul>
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</li>
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<li><a href="#orgbaf2c57">1.5. Update</a>
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<ul>
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<li><a href="#orge361e1b">1.5.1. 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="#orgd8d6aee">2. Computation</a>
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<ul>
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<li><a href="#org0d9bc21">2.1. Parameters of the cusp-correction functions</a></li>
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<li><a href="#org1bb0e2d">2.2. Computation of MOs: values only</a>
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<ul>
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<li><a href="#org4b7d2b3">2.2.1. Get</a></li>
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<li><a href="#org8937f1b">2.2.2. Provide</a></li>
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<li><a href="#org7257447">2.2.3. Compute</a></li>
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<li><a href="#org562e9ea">2.2.4. HPC version</a>
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<ul>
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<li><a href="#org2f7f387">2.2.4.1. Single-precision</a></li>
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<li><a href="#orgbcaa1fb">2.2.4.2. Double-precision</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="#orgb5c42c5">2.3. Computation of MOs: values, gradient, Laplacian</a>
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<ul>
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<li><a href="#orgb6cb111">2.3.1. Get</a></li>
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<li><a href="#org14c9fa0">2.3.2. Provide</a></li>
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<li><a href="#org5c2b703">2.3.3. Compute</a></li>
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</ul>
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</li>
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<li><a href="#org876d5e6">2.4. Computation of cusp-corrected MOs: values only</a>
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<ul>
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<li><a href="#orge6098ac">2.4.1. Compute</a></li>
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<li><a href="#org120a142">2.4.2. HPC version</a></li>
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</ul>
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</li>
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<li><a href="#org4683133">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
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<ul>
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<li><a href="#org72e7526">2.5.1. Compute</a></li>
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<li><a href="#org94ce164">2.5.2. HPC version</a></li>
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</ul>
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</li>
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<li><a href="#orgee4980f">2.6. Rescaling of MO coefficients</a>
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<ul>
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<li><a href="#orgedc91ca">2.6.1. Fortran interface</a></li>
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</ul>
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</li>
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<li><a href="#org4815a8f">2.7. Test</a></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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<h2 id="org6816eec"><span class="section-number-2">1</span> Context</h2>
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<div class="outline-text-2" id="text-1">
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<p>
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The following arrays are stored in the context:
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|
<colgroup>
|
|
<col class="org-left" />
|
|
|
|
<col class="org-left" />
|
|
|
|
<col class="org-left" />
|
|
</colgroup>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"><code>mo_num</code></td>
|
|
<td class="org-left"> </td>
|
|
<td class="org-left">Number of MOs</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>coefficient</code></td>
|
|
<td class="org-left"><code>[mo_num][ao_num]</code></td>
|
|
<td class="org-left">MO coefficients</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>coefficient_t</code></td>
|
|
<td class="org-left"><code>[ao_num][mo_num]</code></td>
|
|
<td class="org-left">Transposed of the Orbital coefficients</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>r_cusp</code></td>
|
|
<td class="org-left"><code>[nucl_num]</code></td>
|
|
<td class="org-left">Radius of the functions for Cusp adjustments</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
|
|
<p>
|
|
Computed data:
|
|
</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>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"><code>cusp_param</code></td>
|
|
<td class="org-left"><code>[nucl_num][4][mo_num]</code></td>
|
|
<td class="org-left">Parameters of the functions for Cusp adjustments</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>mo_value</code></td>
|
|
<td class="org-left"><code>[point_num][mo_num]</code></td>
|
|
<td class="org-left">Value of the MOs at point positions</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>mo_vgl</code></td>
|
|
<td class="org-left"><code>[point_num][5][mo_num]</code></td>
|
|
<td class="org-left">Value, gradients, Laplacian of the MOs at point positions</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
|
|
<div id="outline-container-org7745a42" class="outline-3">
|
|
<h3 id="org7745a42"><span class="section-number-3">1.1</span> Data structure</h3>
|
|
<div class="outline-text-3" id="text-1-1">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_mo_basis_struct</span> {
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span>;
|
|
<span style="color: #228b22;">double</span> * <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">coefficient</span>;
|
|
<span style="color: #228b22;">double</span> * <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">coefficient_t</span>;
|
|
<span style="color: #228b22;">double</span> * <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">r_cusp</span>;
|
|
|
|
<span style="color: #228b22;">double</span> * <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">mo_vgl</span>;
|
|
<span style="color: #228b22;">double</span> * <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">mo_value</span>;
|
|
<span style="color: #228b22;">qmckl_tensor</span> <span style="color: #a0522d;">cusp_param</span>;
|
|
|
|
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">mo_vgl_date</span>;
|
|
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">mo_value_date</span>;
|
|
|
|
<span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">uninitialized</span>;
|
|
<span style="color: #228b22;">bool</span> <span style="color: #a0522d;">provided</span>;
|
|
} <span style="color: #228b22;">qmckl_mo_basis_struct</span>;
|
|
</pre>
|
|
</div>
|
|
|
|
<p>
|
|
The <code>uninitialized</code> integer contains one bit set to one for each
|
|
initialization function which has not been called. It becomes equal
|
|
to zero after all initialization functions have been called. The
|
|
struct is then initialized and <code>provided == true</code>.
|
|
Some values are initialized by default, and are not concerned by
|
|
this mechanism.
|
|
</p>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_init_mo_basis</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_init_mo_basis</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>) {
|
|
|
|
<span style="color: #a020f0;">if</span> (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
|
<span style="color: #a020f0;">return</span> <span style="color: #008b8b;">false</span>;
|
|
}
|
|
|
|
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>*) context;
|
|
assert (ctx != <span style="color: #008b8b;">NULL</span>);
|
|
|
|
ctx->mo_basis.r_cusp = <span style="color: #008b8b;">NULL</span>;
|
|
|
|
ctx->mo_basis.uninitialized = (1 << 2) - 1;
|
|
|
|
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
|
}
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgb7d39ad" class="outline-3">
|
|
<h3 id="orgb7d39ad"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
|
<div class="outline-text-3" id="text-1-2">
|
|
<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_mo_basis_mo_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;">mo_num</span>);
|
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_mo_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>);
|
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_mo_basis_r_cusp</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;">r_cusp</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
|
</pre>
|
|
</div>
|
|
|
|
<p>
|
|
When the basis set is completely entered, other data structures are
|
|
computed to accelerate the calculations.
|
|
</p>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org3f3b495" class="outline-3">
|
|
<h3 id="org3f3b495"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
|
<div class="outline-text-3" id="text-1-3">
|
|
<p>
|
|
To activate the cusp adjustment, the user must enter the radius of
|
|
the fitting function for each atom.
|
|
</p>
|
|
|
|
<p>
|
|
This function requires the computation of the value and gradients
|
|
of the \(s\) AOs at the distance equal to the radius, and the values
|
|
of the non-\(s\) AOs at the center.
|
|
</p>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgbdf4b36" class="outline-3">
|
|
<h3 id="orgbdf4b36"><span class="section-number-3">1.4</span> Access functions</h3>
|
|
<div class="outline-text-3" id="text-1-4">
|
|
<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_mo_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 id="outline-container-orgf268b5d" class="outline-4">
|
|
<h4 id="orgf268b5d"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgbaf2c57" class="outline-3">
|
|
<h3 id="orgbaf2c57"><span class="section-number-3">1.5</span> Update</h3>
|
|
<div class="outline-text-3" id="text-1-5">
|
|
<p>
|
|
It may be desirable to remove certain molecular orbitals (MOs) that
|
|
do not significantly contribute to the wave function. In
|
|
particular, in a single determinant calculation, the virtual MOs
|
|
can be removed as they do not participate in the ground state
|
|
configuration.
|
|
</p>
|
|
|
|
<p>
|
|
To select a subset of MOs that will be kept, an array of integers of
|
|
size <code>mo_num</code> can be created. If the integer corresponding to an MO is
|
|
zero, that MO is dropped and will not be included in the
|
|
calculation. If the integer is non-zero, the MO will be kept.
|
|
</p>
|
|
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_mo_basis_select_mo</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;">int32_t</span>* <span style="color: #a0522d;">keep</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 id="outline-container-orge361e1b" class="outline-4">
|
|
<h4 id="orge361e1b"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgd8d6aee" class="outline-2">
|
|
<h2 id="orgd8d6aee"><span class="section-number-2">2</span> Computation</h2>
|
|
<div class="outline-text-2" id="text-2">
|
|
</div>
|
|
<div id="outline-container-org0d9bc21" class="outline-3">
|
|
<h3 id="org0d9bc21"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
|
</div>
|
|
<div id="outline-container-org1bb0e2d" class="outline-3">
|
|
<h3 id="org1bb0e2d"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
|
<div class="outline-text-3" id="text-2-2">
|
|
</div>
|
|
<div id="outline-container-org4b7d2b3" class="outline-4">
|
|
<h4 id="org4b7d2b3"><span class="section-number-4">2.2.1</span> Get</h4>
|
|
<div class="outline-text-4" id="text-2-2-1">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_get_mo_basis_mo_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;">mo_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>
|
|
Uses the given array to compute the values.
|
|
</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_mo_basis_mo_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;">mo_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 id="outline-container-org8937f1b" class="outline-4">
|
|
<h4 id="org8937f1b"><span class="section-number-4">2.2.2</span> Provide</h4>
|
|
<div class="outline-text-4" id="text-2-2-2">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_value</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_value</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>)
|
|
{
|
|
|
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">rc</span> = QMCKL_SUCCESS;
|
|
|
|
<span style="color: #a020f0;">if</span> (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_INVALID_CONTEXT,
|
|
<span style="color: #8b2252;">"qmckl_provide_mo_basis_mo_value"</span>,
|
|
<span style="color: #008b8b;">NULL</span>);
|
|
}
|
|
|
|
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>*) context;
|
|
assert (ctx != <span style="color: #008b8b;">NULL</span>);
|
|
|
|
<span style="color: #a020f0;">if</span> (!ctx->mo_basis.provided) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_NOT_PROVIDED,
|
|
<span style="color: #8b2252;">"qmckl_provide_mo_basis_mo_value"</span>,
|
|
<span style="color: #008b8b;">NULL</span>);
|
|
}
|
|
|
|
/* <span style="color: #b22222;">Compute if necessary</span> */
|
|
<span style="color: #a020f0;">if</span> (ctx->point.date > ctx->mo_basis.mo_value_date) {
|
|
|
|
<span style="color: #228b22;">qmckl_memory_info_struct</span> <span style="color: #a0522d;">mem_info</span> = qmckl_memory_info_struct_zero;
|
|
mem_info.size = ctx->mo_basis.mo_num * ctx->point.num * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span>);
|
|
|
|
<span style="color: #a020f0;">if</span> (ctx->mo_basis.mo_value != <span style="color: #008b8b;">NULL</span>) {
|
|
<span style="color: #228b22;">qmckl_memory_info_struct</span> <span style="color: #a0522d;">mem_info_test</span> = qmckl_memory_info_struct_zero;
|
|
rc = qmckl_get_malloc_info(context, ctx->mo_basis.mo_value, &mem_info_test);
|
|
|
|
/* <span style="color: #b22222;">if rc != QMCKL_SUCCESS, we are maybe in an _inplace function because the</span>
|
|
<span style="color: #b22222;"> memory was not allocated with qmckl_malloc</span> */
|
|
|
|
<span style="color: #a020f0;">if</span> ((rc == QMCKL_SUCCESS) && (mem_info_test.size != mem_info.size)) {
|
|
rc = qmckl_free(context, ctx->mo_basis.mo_value);
|
|
assert (rc == QMCKL_SUCCESS);
|
|
ctx->mo_basis.mo_value = <span style="color: #008b8b;">NULL</span>;
|
|
}
|
|
}
|
|
|
|
/* <span style="color: #b22222;">Allocate array</span> */
|
|
<span style="color: #a020f0;">if</span> (ctx->mo_basis.mo_value == <span style="color: #008b8b;">NULL</span>) {
|
|
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">mo_value</span> = (<span style="color: #228b22;">double</span>*) qmckl_malloc(context, mem_info);
|
|
|
|
<span style="color: #a020f0;">if</span> (mo_value == <span style="color: #008b8b;">NULL</span>) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_ALLOCATION_FAILED,
|
|
<span style="color: #8b2252;">"qmckl_mo_basis_mo_value"</span>,
|
|
<span style="color: #008b8b;">NULL</span>);
|
|
}
|
|
ctx->mo_basis.mo_value = mo_value;
|
|
}
|
|
|
|
|
|
</pre>
|
|
</div>
|
|
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #a020f0;">if</span> (rc != QMCKL_SUCCESS) {
|
|
<span style="color: #a020f0;">return</span> rc;
|
|
}
|
|
|
|
ctx->mo_basis.mo_value_date = ctx->date;
|
|
}
|
|
|
|
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
|
}
|
|
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org7257447" class="outline-4">
|
|
<h4 id="org7257447"><span class="section-number-4">2.2.3</span> Compute</h4>
|
|
<div class="outline-text-4" id="text-2-2-3">
|
|
<table id="orgcc31a1d" 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>mo_num</code></td>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of MOs</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>coefficient_t</code></td>
|
|
<td class="org-left"><code>double[mo_num][ao_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Transpose of the AO to MO transformation matrix</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">in</td>
|
|
<td class="org-left">Value of the AOs</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>mo_value</code></td>
|
|
<td class="org-left"><code>double[point_num][mo_num]</code></td>
|
|
<td class="org-left">out</td>
|
|
<td class="org-left">Value of the MOs</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
|
|
|
|
<p>
|
|
The matrix of AO values is very sparse, so we use a sparse-dense
|
|
matrix multiplication instead of a dgemm, as exposed in
|
|
<a href="https://dx.doi.org/10.1007/978-3-642-38718-0_14">https://dx.doi.org/10.1007/978-3-642-38718-0_14</a>.
|
|
</p>
|
|
|
|
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_compute_mo_basis_mo_value_doc_f(context, </span><span style="color: #a020f0;">&</span>
|
|
ao_num, mo_num, point_num, <span style="color: #a020f0;">&</span>
|
|
coefficient_t, ao_value, mo_value) <span style="color: #a020f0;">&</span>
|
|
<span style="color: #a020f0;">result</span>(info)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</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: #a0522d;"> context</span>
|
|
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ao_num, mo_num</span>
|
|
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> point_num</span>
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ao_value(ao_num,point_num)</span>
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coefficient_t(mo_num,ao_num)</span>
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> mo_value(mo_num,point_num)</span>
|
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> j,k</span>
|
|
|
|
info = QMCKL_SUCCESS
|
|
|
|
<span style="color: #a020f0;">do</span> j=1,point_num
|
|
mo_value(:,j) = 0.d0
|
|
<span style="color: #a020f0;">do</span> k=1,ao_num
|
|
<span style="color: #a020f0;">if</span> (ao_value(k,j) == 0.d0) <span style="color: #a020f0;">cycle</span>
|
|
mo_value(:,j) = mo_value(:,j) + coefficient_t(:,k) * ao_value(k,j)
|
|
<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_mo_basis_mo_value_doc_f</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_compute_mo_basis_mo_value</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;">mo_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;">double</span>* <span style="color: #a0522d;">coefficient_t</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_value</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_value</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_compute_mo_basis_mo_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;">mo_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;">double</span>* <span style="color: #a0522d;">coefficient_t</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_value</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_value</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_compute_mo_basis_mo_value</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;">mo_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;">double</span>* <span style="color: #a0522d;">coefficient_t</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_value</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_value</span> )
|
|
{
|
|
<span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
|
<span style="color: #a020f0;">return</span> qmckl_compute_mo_basis_mo_value_hpc (context, ao_num, mo_num, point_num, coefficient_t, ao_value, mo_value);
|
|
<span style="color: #483d8b;">#else</span>
|
|
<span style="color: #a020f0;">return</span> qmckl_compute_mo_basis_mo_value_doc (context, ao_num, mo_num, point_num, coefficient_t, ao_value, mo_value);
|
|
<span style="color: #483d8b;">#endif</span>
|
|
}
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org562e9ea" class="outline-4">
|
|
<h4 id="org562e9ea"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
|
<div class="outline-text-4" id="text-2-2-4">
|
|
<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_mo_basis_mo_value_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;">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;">mo_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;">double</span>* <span style="color: #a0522d;">coefficient_t</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_value</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_value</span> );
|
|
|
|
<span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_compute_mo_basis_mo_value_hpc_sp</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;">mo_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;">double</span>* <span style="color: #a0522d;">coefficient_t</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_value</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_value</span> );
|
|
<span style="color: #483d8b;">#endif</span>
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
|
|
<div id="outline-container-org2f7f387" class="outline-5">
|
|
<h5 id="org2f7f387"><span class="section-number-5">2.2.4.1</span> Single-precision</h5>
|
|
<div class="outline-text-5" id="text-2-2-4-1">
|
|
<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_mo_basis_mo_value_hpc_sp</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;">mo_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;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">coefficient_t</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ao_value</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_value</span> )
|
|
{
|
|
assert (context != QMCKL_NULL_CONTEXT);
|
|
|
|
<span style="color: #228b22;">float</span>* <span style="color: #a020f0;">__attribute__</span>((aligned(64))) <span style="color: #a0522d;">coefficient_t_sp</span> = calloc(ao_num*mo_num, <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">float</span>));
|
|
<span style="color: #a020f0;">if</span> (coefficient_t_sp == <span style="color: #008b8b;">NULL</span>) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_ALLOCATION_FAILED,
|
|
<span style="color: #8b2252;">"qmckl_compute_mo_basis_mo_value_hpc_sp"</span>,
|
|
<span style="color: #8b2252;">"coefficient_t_sp"</span>);
|
|
};
|
|
|
|
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
|
<span style="color: #483d8b;">#pragma</span> omp simd
|
|
<span style="color: #483d8b;">#endif</span>
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num*ao_num ; ++i) {
|
|
coefficient_t_sp[i] = (<span style="color: #228b22;">float</span>) <span style="color: #228b22;">coefficient_t</span>[i];
|
|
}
|
|
|
|
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
|
<span style="color: #483d8b;">#pragma</span> omp parallel
|
|
<span style="color: #483d8b;">#endif</span>
|
|
{
|
|
<span style="color: #228b22;">int64_t</span>* <span style="color: #a020f0;">__attribute__</span>((aligned(64))) <span style="color: #a0522d;">idx</span> = calloc((<span style="color: #228b22;">size_t</span>) ao_num, <span style="color: #a020f0;">sizeof</span>(int64_t));
|
|
<span style="color: #228b22;">float</span>* <span style="color: #a020f0;">__attribute__</span>((aligned(64))) <span style="color: #a0522d;">av1</span> = calloc((<span style="color: #228b22;">size_t</span>) ao_num, <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">float</span>));
|
|
assert (idx != <span style="color: #008b8b;">NULL</span>);
|
|
assert (av1 != <span style="color: #008b8b;">NULL</span>);
|
|
|
|
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
|
<span style="color: #483d8b;">#pragma</span> omp <span style="color: #a020f0;">for</span>
|
|
<span style="color: #483d8b;">#endif</span>
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ipoint</span>=0 ; ipoint < point_num ; ++ipoint) {
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl1</span> = &(mo_value[ipoint*mo_num]);
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">avgl1</span> = &(ao_value[ipoint*ao_num]);
|
|
|
|
<span style="color: #228b22;">float</span>* <span style="color: #a020f0;">__attribute__</span>((aligned(64))) <span style="color: #a0522d;">vgl_sp</span> = calloc((<span style="color: #228b22;">size_t</span>) mo_num, <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">float</span>));
|
|
assert (vgl_sp != <span style="color: #008b8b;">NULL</span>);
|
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nidx</span>=0;
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">k</span>=0 ; k<ao_num ; ++k) {
|
|
<span style="color: #a020f0;">if</span> (avgl1[k] != 0.) {
|
|
idx[nidx] = k;
|
|
av1[nidx] = (<span style="color: #228b22;">float</span>) avgl1[k];
|
|
++nidx;
|
|
}
|
|
}
|
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">n</span>=0;
|
|
|
|
<span style="color: #a020f0;">for</span> (n=0 ; n < nidx-8 ; n+=8) {
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">float</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck1</span> = coefficient_t_sp + idx[n ]*mo_num;
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">float</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck2</span> = coefficient_t_sp + idx[n+1]*mo_num;
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">float</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck3</span> = coefficient_t_sp + idx[n+2]*mo_num;
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">float</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck4</span> = coefficient_t_sp + idx[n+3]*mo_num;
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">float</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck5</span> = coefficient_t_sp + idx[n+4]*mo_num;
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">float</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck6</span> = coefficient_t_sp + idx[n+5]*mo_num;
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">float</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck7</span> = coefficient_t_sp + idx[n+6]*mo_num;
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">float</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck8</span> = coefficient_t_sp + idx[n+7]*mo_num;
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">float</span> <span style="color: #a0522d;">a11</span> = av1[n ];
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">float</span> <span style="color: #a0522d;">a21</span> = av1[n+1];
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">float</span> <span style="color: #a0522d;">a31</span> = av1[n+2];
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">float</span> <span style="color: #a0522d;">a41</span> = av1[n+3];
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">float</span> <span style="color: #a0522d;">a51</span> = av1[n+4];
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">float</span> <span style="color: #a0522d;">a61</span> = av1[n+5];
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">float</span> <span style="color: #a0522d;">a71</span> = av1[n+6];
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">float</span> <span style="color: #a0522d;">a81</span> = av1[n+7];
|
|
|
|
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
|
<span style="color: #483d8b;">#pragma</span> omp simd
|
|
<span style="color: #483d8b;">#endif</span>
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
|
vgl_sp[i] = vgl_sp[i] +
|
|
ck1[i] * a11 + ck2[i] * a21 + ck3[i] * a31 + ck4[i] * a41 +
|
|
ck5[i] * a51 + ck6[i] * a61 + ck7[i] * a71 + ck8[i] * a81;
|
|
}
|
|
}
|
|
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">m</span>=n ; m < nidx ; m+=1) {
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">float</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck</span> = coefficient_t_sp + idx[m]*mo_num;
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">float</span> <span style="color: #a0522d;">a1</span> = av1[m];
|
|
|
|
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
|
<span style="color: #483d8b;">#pragma</span> omp simd
|
|
<span style="color: #483d8b;">#endif</span>
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
|
vgl_sp[i] = vgl_sp[i] + ck[i] * a1;
|
|
}
|
|
}
|
|
|
|
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
|
<span style="color: #483d8b;">#pragma</span> omp simd
|
|
<span style="color: #483d8b;">#endif</span>
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
|
vgl1[i] = (<span style="color: #228b22;">double</span>) vgl_sp[i];
|
|
}
|
|
free(vgl_sp);
|
|
}
|
|
free(av1);
|
|
free(idx);
|
|
}
|
|
free(coefficient_t_sp);
|
|
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
|
}
|
|
<span style="color: #483d8b;">#endif</span>
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgbcaa1fb" class="outline-5">
|
|
<h5 id="orgbcaa1fb"><span class="section-number-5">2.2.4.2</span> Double-precision</h5>
|
|
<div class="outline-text-5" id="text-2-2-4-2">
|
|
<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_mo_basis_mo_value_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;">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;">mo_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;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">coefficient_t</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ao_value</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_value</span> )
|
|
{
|
|
assert (context != QMCKL_NULL_CONTEXT);
|
|
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>*) context;
|
|
assert (ctx != <span style="color: #008b8b;">NULL</span>);
|
|
|
|
/* <span style="color: #b22222;">Don't compute polynomials when the radial part is zero.</span> */
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int</span> <span style="color: #a0522d;">precision</span> = ctx->numprec.precision;
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">bool</span> <span style="color: #a0522d;">single_precision</span> = precision <= 24;
|
|
|
|
<span style="color: #a020f0;">if</span> (single_precision) {
|
|
<span style="color: #a020f0;">return</span> qmckl_compute_mo_basis_mo_value_hpc_sp (context,
|
|
ao_num,
|
|
mo_num,
|
|
point_num,
|
|
coefficient_t,
|
|
ao_value,
|
|
mo_value );
|
|
}
|
|
|
|
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
|
<span style="color: #483d8b;">#pragma</span> omp parallel
|
|
<span style="color: #483d8b;">#endif</span>
|
|
{
|
|
<span style="color: #228b22;">int64_t</span>* <span style="color: #a020f0;">__attribute__</span>((aligned(64))) <span style="color: #a0522d;">idx</span> = calloc(ao_num, <span style="color: #a020f0;">sizeof</span>(int64_t));
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">__attribute__</span>((aligned(64))) <span style="color: #a0522d;">av1</span> = calloc(ao_num, <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span>));
|
|
assert (idx != <span style="color: #008b8b;">NULL</span>);
|
|
assert (av1 != <span style="color: #008b8b;">NULL</span>);
|
|
|
|
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
|
<span style="color: #483d8b;">#pragma</span> omp <span style="color: #a020f0;">for</span>
|
|
<span style="color: #483d8b;">#endif</span>
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ipoint</span>=0 ; ipoint < point_num ; ++ipoint) {
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl1</span> = &(mo_value[ipoint*mo_num]);
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">avgl1</span> = &(ao_value[ipoint*ao_num]);
|
|
|
|
memset(vgl1, 0, mo_num*<span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span>));
|
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nidx</span>=0;
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">idx</span>[ao_num];
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">av1</span>[ao_num];
|
|
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">k</span>=0 ; k<ao_num ; ++k) {
|
|
<span style="color: #a020f0;">if</span> (avgl1[k] != 0.) {
|
|
idx[nidx] = k;
|
|
av1[nidx] = avgl1[k];
|
|
++nidx;
|
|
}
|
|
}
|
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">n</span>=0;
|
|
|
|
<span style="color: #a020f0;">for</span> (n=0 ; n < nidx-8 ; n+=8) {
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck1</span> = coefficient_t + idx[n ]*mo_num;
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck2</span> = coefficient_t + idx[n+1]*mo_num;
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck3</span> = coefficient_t + idx[n+2]*mo_num;
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck4</span> = coefficient_t + idx[n+3]*mo_num;
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck5</span> = coefficient_t + idx[n+4]*mo_num;
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck6</span> = coefficient_t + idx[n+5]*mo_num;
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck7</span> = coefficient_t + idx[n+6]*mo_num;
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck8</span> = coefficient_t + idx[n+7]*mo_num;
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a11</span> = av1[n ];
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a21</span> = av1[n+1];
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a31</span> = av1[n+2];
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a41</span> = av1[n+3];
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a51</span> = av1[n+4];
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a61</span> = av1[n+5];
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a71</span> = av1[n+6];
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a81</span> = av1[n+7];
|
|
|
|
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
|
<span style="color: #483d8b;">#pragma</span> omp simd
|
|
<span style="color: #483d8b;">#endif</span>
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
|
vgl1[i] = vgl1[i] +
|
|
ck1[i] * a11 + ck2[i] * a21 + ck3[i] * a31 + ck4[i] * a41 +
|
|
ck5[i] * a51 + ck6[i] * a61 + ck7[i] * a71 + ck8[i] * a81;
|
|
}
|
|
}
|
|
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">m</span>=n ; m < nidx ; m+=1) {
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck</span> = coefficient_t + idx[m]*mo_num;
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a1</span> = av1[m];
|
|
|
|
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
|
<span style="color: #483d8b;">#pragma</span> omp simd
|
|
<span style="color: #483d8b;">#endif</span>
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
|
vgl1[i] = vgl1[i] + ck[i] * a1;
|
|
}
|
|
}
|
|
}
|
|
free(av1);
|
|
free(idx);
|
|
}
|
|
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
|
}
|
|
<span style="color: #483d8b;">#endif</span>
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgb5c42c5" class="outline-3">
|
|
<h3 id="orgb5c42c5"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
|
<div class="outline-text-3" id="text-2-3">
|
|
</div>
|
|
<div id="outline-container-orgb6cb111" class="outline-4">
|
|
<h4 id="orgb6cb111"><span class="section-number-4">2.3.1</span> Get</h4>
|
|
<div class="outline-text-4" id="text-2-3-1">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_get_mo_basis_mo_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;">mo_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>
|
|
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_mo_basis_mo_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;">mo_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>
|
|
</div>
|
|
|
|
<div id="outline-container-org14c9fa0" class="outline-4">
|
|
<h4 id="org14c9fa0"><span class="section-number-4">2.3.2</span> Provide</h4>
|
|
<div class="outline-text-4" id="text-2-3-2">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>)
|
|
{
|
|
|
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">rc</span> = QMCKL_SUCCESS;
|
|
|
|
<span style="color: #a020f0;">if</span> (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_INVALID_CONTEXT,
|
|
<span style="color: #8b2252;">"qmckl_provide_mo_basis_mo_vgl"</span>,
|
|
<span style="color: #008b8b;">NULL</span>);
|
|
}
|
|
|
|
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>*) context;
|
|
assert (ctx != <span style="color: #008b8b;">NULL</span>);
|
|
|
|
<span style="color: #a020f0;">if</span> (!ctx->mo_basis.provided) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_NOT_PROVIDED,
|
|
<span style="color: #8b2252;">"qmckl_provide_mo_basis_mo_vgl"</span>,
|
|
<span style="color: #008b8b;">NULL</span>);
|
|
}
|
|
|
|
/* <span style="color: #b22222;">Compute if necessary</span> */
|
|
<span style="color: #a020f0;">if</span> (ctx->point.date > ctx->mo_basis.mo_vgl_date) {
|
|
|
|
<span style="color: #228b22;">qmckl_memory_info_struct</span> <span style="color: #a0522d;">mem_info</span> = qmckl_memory_info_struct_zero;
|
|
mem_info.size = 5 * ctx->mo_basis.mo_num * ctx->point.num * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span>);
|
|
|
|
<span style="color: #a020f0;">if</span> (ctx->mo_basis.mo_vgl != <span style="color: #008b8b;">NULL</span>) {
|
|
<span style="color: #228b22;">qmckl_memory_info_struct</span> <span style="color: #a0522d;">mem_info_test</span> = qmckl_memory_info_struct_zero;
|
|
rc = qmckl_get_malloc_info(context, ctx->mo_basis.mo_vgl, &mem_info_test);
|
|
|
|
/* <span style="color: #b22222;">if rc != QMCKL_SUCCESS, we are maybe in an _inplace function because the</span>
|
|
<span style="color: #b22222;"> memory was not allocated with qmckl_malloc</span> */
|
|
|
|
<span style="color: #a020f0;">if</span> ((rc == QMCKL_SUCCESS) && (mem_info_test.size != mem_info.size)) {
|
|
rc = qmckl_free(context, ctx->mo_basis.mo_vgl);
|
|
assert (rc == QMCKL_SUCCESS);
|
|
ctx->mo_basis.mo_vgl = <span style="color: #008b8b;">NULL</span>;
|
|
}
|
|
}
|
|
|
|
/* <span style="color: #b22222;">Allocate array</span> */
|
|
<span style="color: #a020f0;">if</span> (ctx->mo_basis.mo_vgl == <span style="color: #008b8b;">NULL</span>) {
|
|
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">mo_vgl</span> = (<span style="color: #228b22;">double</span>*) qmckl_malloc(context, mem_info);
|
|
|
|
<span style="color: #a020f0;">if</span> (mo_vgl == <span style="color: #008b8b;">NULL</span>) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_ALLOCATION_FAILED,
|
|
<span style="color: #8b2252;">"qmckl_mo_basis_mo_vgl"</span>,
|
|
<span style="color: #008b8b;">NULL</span>);
|
|
}
|
|
ctx->mo_basis.mo_vgl = mo_vgl;
|
|
}
|
|
|
|
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #a020f0;">if</span> (rc != QMCKL_SUCCESS) {
|
|
<span style="color: #a020f0;">return</span> rc;
|
|
}
|
|
|
|
ctx->mo_basis.mo_vgl_date = ctx->date;
|
|
}
|
|
|
|
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
|
}
|
|
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org5c2b703" class="outline-4">
|
|
<h4 id="org5c2b703"><span class="section-number-4">2.3.3</span> Compute</h4>
|
|
<div class="outline-text-4" id="text-2-3-3">
|
|
<table id="orgf518453" 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>mo_num</code></td>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of MOs</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>coefficient_t</code></td>
|
|
<td class="org-left"><code>double[mo_num][ao_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Transpose of the AO to MO transformation matrix</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">in</td>
|
|
<td class="org-left">Value, gradients and Laplacian of the AOs</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>mo_vgl</code></td>
|
|
<td class="org-left"><code>double[point_num][5][mo_num]</code></td>
|
|
<td class="org-left">out</td>
|
|
<td class="org-left">Value, gradients and Laplacian of the MOs</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
|
|
|
|
<p>
|
|
The matrix of AO values is very sparse, so we use a sparse-dense
|
|
matrix multiplication instead of a dgemm, as exposed in
|
|
<a href="https://dx.doi.org/10.1007/978-3-642-38718-0_14">https://dx.doi.org/10.1007/978-3-642-38718-0_14</a>.
|
|
</p>
|
|
|
|
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_compute_mo_basis_mo_vgl_doc_f(context, </span><span style="color: #a020f0;">&</span>
|
|
ao_num, mo_num, point_num, <span style="color: #a020f0;">&</span>
|
|
coefficient_t, ao_vgl, mo_vgl) <span style="color: #a020f0;">&</span>
|
|
<span style="color: #a020f0;">result</span>(info)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</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: #a0522d;"> context</span>
|
|
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ao_num, mo_num</span>
|
|
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> point_num</span>
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ao_vgl(ao_num,5,point_num)</span>
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coefficient_t(mo_num,ao_num)</span>
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> mo_vgl(mo_num,5,point_num)</span>
|
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i,j,k</span>
|
|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> c1, c2, c3, c4, c5</span>
|
|
|
|
info = QMCKL_SUCCESS
|
|
|
|
<span style="color: #a020f0;">do</span> j=1,point_num
|
|
mo_vgl(:,:,j) = 0.d0
|
|
<span style="color: #a020f0;">do</span> k=1,ao_num
|
|
<span style="color: #a020f0;">if</span> (ao_vgl(k,1,j) /= 0.d0) <span style="color: #a020f0;">then</span>
|
|
c1 = ao_vgl(k,1,j)
|
|
c2 = ao_vgl(k,2,j)
|
|
c3 = ao_vgl(k,3,j)
|
|
c4 = ao_vgl(k,4,j)
|
|
c5 = ao_vgl(k,5,j)
|
|
<span style="color: #a020f0;">do</span> i=1,mo_num
|
|
mo_vgl(i,1,j) = mo_vgl(i,1,j) + coefficient_t(i,k) * c1
|
|
mo_vgl(i,2,j) = mo_vgl(i,2,j) + coefficient_t(i,k) * c2
|
|
mo_vgl(i,3,j) = mo_vgl(i,3,j) + coefficient_t(i,k) * c3
|
|
mo_vgl(i,4,j) = mo_vgl(i,4,j) + coefficient_t(i,k) * c4
|
|
mo_vgl(i,5,j) = mo_vgl(i,5,j) + coefficient_t(i,k) * c5
|
|
<span style="color: #a020f0;">end do</span>
|
|
<span style="color: #a020f0;">end if</span>
|
|
<span style="color: #a020f0;">end do</span>
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
! <span style="color: #b22222;">info = qmckl_dgemm(context,'N', 'N', mo_num, point_num, ao_num, 1.d0, &</span>
|
|
! <span style="color: #b22222;">coefficient_t, int(size(coefficient_t,1),8), &</span>
|
|
! <span style="color: #b22222;">ao_vgl, int(size(ao_vgl,1),8), 0.d0, &</span>
|
|
! <span style="color: #b22222;">mo_vgl, int(size(mo_vgl,1),8))</span>
|
|
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_mo_basis_mo_vgl_doc_f</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_compute_mo_basis_mo_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;">ao_num</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_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;">double</span>* <span style="color: #a0522d;">coefficient_t</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_vgl</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_vgl</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_compute_mo_basis_mo_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;">mo_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;">double</span>* <span style="color: #a0522d;">coefficient_t</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_vgl</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_vgl</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_compute_mo_basis_mo_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;">ao_num</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_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;">double</span>* <span style="color: #a0522d;">coefficient_t</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_vgl</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_vgl</span> )
|
|
{
|
|
<span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
|
<span style="color: #a020f0;">return</span> qmckl_compute_mo_basis_mo_vgl_hpc (context, ao_num, mo_num, point_num, coefficient_t, ao_vgl, mo_vgl);
|
|
<span style="color: #483d8b;">#else</span>
|
|
<span style="color: #a020f0;">return</span> qmckl_compute_mo_basis_mo_vgl_doc (context, ao_num, mo_num, point_num, coefficient_t, ao_vgl, mo_vgl);
|
|
<span style="color: #483d8b;">#endif</span>
|
|
}
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org876d5e6" class="outline-3">
|
|
<h3 id="org876d5e6"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
|
<div class="outline-text-3" id="text-2-4">
|
|
</div>
|
|
<div id="outline-container-orge6098ac" class="outline-4">
|
|
<h4 id="orge6098ac"><span class="section-number-4">2.4.1</span> Compute</h4>
|
|
<div class="outline-text-4" id="text-2-4-1">
|
|
<table id="orgf35f727" 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>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>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>mo_num</code></td>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of MOs</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>ao_nucl</code></td>
|
|
<td class="org-left"><code>int64_t[ao_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Nucleus on which the AO is centered</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">in</td>
|
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<td class="org-left">Angular momentum of the shell</td>
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</tr>
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|
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<tr>
|
|
<td class="org-left"><code>en_distance</code></td>
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|
<td class="org-left"><code>double[point_num][nucl_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Electron-nucleus distances</td>
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</tr>
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|
|
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<tr>
|
|
<td class="org-left"><code>r_cusp</code></td>
|
|
<td class="org-left"><code>double[nucl_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Cusp-adjustment radius</td>
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</tr>
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|
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<tr>
|
|
<td class="org-left"><code>cusp_param</code></td>
|
|
<td class="org-left"><code>double[nucl_num][4][mo_num]</code></td>
|
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<td class="org-left">in</td>
|
|
<td class="org-left">Cusp-adjustment parameters</td>
|
|
</tr>
|
|
|
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<tr>
|
|
<td class="org-left"><code>coefficient_t</code></td>
|
|
<td class="org-left"><code>double[mo_num][ao_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Transpose of the AO to MO transformation matrix</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">in</td>
|
|
<td class="org-left">Value of the AOs</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>mo_value</code></td>
|
|
<td class="org-left"><code>double[point_num][mo_num]</code></td>
|
|
<td class="org-left">out</td>
|
|
<td class="org-left">Cusp correction for the values of the MOs</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
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|
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<div class="org-src-container">
|
|
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_compute_mo_basis_mo_value_cusp_doc_f(context, </span><span style="color: #a020f0;">&</span>
|
|
nucl_num, ao_num, mo_num, point_num, ao_nucl, ao_ang_mom, en_distance, <span style="color: #a020f0;">&</span>
|
|
r_cusp, cusp_param, coefficient_t, ao_value, mo_value) <span style="color: #a020f0;">&</span>
|
|
<span style="color: #a020f0;">result</span>(info)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</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: #a0522d;"> context</span>
|
|
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucl_num, ao_num, mo_num, point_num</span>
|
|
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ao_nucl(ao_num)</span>
|
|
<span style="color: #228b22;">integer</span>*4 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ao_ang_mom(ao_num)</span>
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> en_distance(nucl_num, point_num)</span>
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> r_cusp(nucl_num)</span>
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> cusp_param(mo_num, 4, nucl_num)</span>
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coefficient_t(mo_num, ao_num)</span>
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ao_value(ao_num, point_num)</span>
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> mo_value(mo_num, point_num)</span>
|
|
|
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i, j, k, inucl</span>
|
|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> r</span>
|
|
|
|
info = QMCKL_SUCCESS
|
|
|
|
<span style="color: #a020f0;">do</span> i=1,point_num
|
|
mo_value(:,i) = 0.d0
|
|
<span style="color: #a020f0;">do</span> k=1,ao_num
|
|
<span style="color: #a020f0;">if</span> (ao_value(k,i) == 0.d0) <span style="color: #a020f0;">cycle</span>
|
|
inucl = ao_nucl(k)+1
|
|
<span style="color: #a020f0;">if</span> ( (en_distance(inucl,i) < r_cusp(inucl)) <span style="color: #a020f0;">.and.</span> (ao_ang_mom(k) == 0) ) <span style="color: #a020f0;">cycle</span>
|
|
mo_value(:,i) = mo_value(:,i) + coefficient_t(:,k) * ao_value(k,i)
|
|
<span style="color: #a020f0;">end do</span> ! <span style="color: #b22222;">k</span>
|
|
|
|
<span style="color: #a020f0;">do</span> inucl=1,nucl_num
|
|
r = en_distance(inucl,i)
|
|
<span style="color: #a020f0;">if</span> (r > r_cusp(inucl)) <span style="color: #a020f0;">cycle</span>
|
|
|
|
<span style="color: #a020f0;">do</span> j=1,mo_num
|
|
mo_value(j,i) = mo_value(j,i) + <span style="color: #a020f0;">&</span>
|
|
cusp_param(j,1,inucl) + r*(cusp_param(j,2,inucl) + r*( <span style="color: #a020f0;">&</span>
|
|
cusp_param(j,3,inucl) + r* cusp_param(j,4,inucl) ))
|
|
<span style="color: #a020f0;">enddo</span>
|
|
<span style="color: #a020f0;">enddo</span> ! <span style="color: #b22222;">inucl</span>
|
|
<span style="color: #a020f0;">enddo</span> ! <span style="color: #b22222;">i</span>
|
|
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_mo_basis_mo_value_cusp_doc_f</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_compute_mo_basis_mo_value_cusp</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;">nucl_num</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;">mo_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;">ao_nucl</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span>* <span style="color: #a0522d;">ao_ang_mom</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">en_distance</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">r_cusp</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">cusp_param</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coefficient_t</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_value</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_value</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_compute_mo_basis_mo_value_cusp_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;">nucl_num</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;">mo_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;">ao_nucl</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span>* <span style="color: #a0522d;">ao_ang_mom</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">en_distance</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">r_cusp</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">cusp_param</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coefficient_t</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_value</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_value</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_compute_mo_basis_mo_value_cusp</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;">nucl_num</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;">mo_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;">ao_nucl</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span>* <span style="color: #a0522d;">ao_ang_mom</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">en_distance</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">r_cusp</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_tensor</span> <span style="color: #a0522d;">cusp_param_tensor</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coefficient_t</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_value</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_value</span> )
|
|
{
|
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">rc</span>;
|
|
|
|
<span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
|
rc = qmckl_compute_mo_basis_mo_value_cusp_hpc (context, nucl_num, ao_num, mo_num, point_num,
|
|
ao_nucl, ao_ang_mom, en_distance, r_cusp,
|
|
cusp_param_tensor, coefficient_t, ao_value, mo_value );
|
|
<span style="color: #483d8b;">#else</span>
|
|
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">cusp_param</span> = qmckl_alloc_double_of_tensor(context, cusp_param_tensor);
|
|
|
|
rc = qmckl_compute_mo_basis_mo_value_cusp_doc (context, nucl_num, ao_num, mo_num, point_num,
|
|
ao_nucl, ao_ang_mom, en_distance, r_cusp,
|
|
cusp_param, coefficient_t, ao_value, mo_value );
|
|
|
|
qmckl_free(context, cusp_param);
|
|
<span style="color: #483d8b;">#endif</span>
|
|
<span style="color: #a020f0;">return</span> rc;
|
|
}
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org120a142" class="outline-4">
|
|
<h4 id="org120a142"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
|
<div class="outline-text-4" id="text-2-4-2">
|
|
<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_mo_basis_mo_value_cusp_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;">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;">ao_num</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_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;">ao_nucl</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span>* <span style="color: #a0522d;">ao_ang_mom</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">en_distance</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">r_cusp</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_tensor</span> <span style="color: #a0522d;">cusp_param</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coefficient_t</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_value</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_value</span> );
|
|
|
|
<span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_compute_mo_basis_mo_value_cusp_hpc_sp</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;">nucl_num</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;">mo_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;">ao_nucl</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span>* <span style="color: #a0522d;">ao_ang_mom</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">en_distance</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">r_cusp</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_tensor</span> <span style="color: #a0522d;">cusp_param</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coefficient_t</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_value</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_value</span> );
|
|
<span style="color: #483d8b;">#endif</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_mo_basis_mo_value_cusp_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;">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;">ao_num</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_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;">ao_nucl</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span>* <span style="color: #a0522d;">ao_ang_mom</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">en_distance</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">r_cusp</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_tensor</span> <span style="color: #a0522d;">cusp_param</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coefficient_t</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_value</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_value</span>)
|
|
{
|
|
assert (context != QMCKL_NULL_CONTEXT);
|
|
|
|
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
|
<span style="color: #483d8b;"> #pragma</span> omp parallel <span style="color: #a020f0;">for</span>
|
|
<span style="color: #483d8b;">#endif</span>
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ipoint</span>=0 ; ipoint < point_num ; ++ipoint) {
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl1</span> = &(mo_value[ipoint*mo_num]);
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">avgl1</span> = &(ao_value[ipoint*ao_num]);
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ria</span> = &(en_distance[ipoint*nucl_num]);
|
|
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
|
vgl1[i] = 0.;
|
|
}
|
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nidx</span>=0;
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">idx</span>[ao_num];
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">av1</span>[ao_num];
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">k</span>=0 ; k<ao_num ; ++k) {
|
|
<span style="color: #a020f0;">if</span> (avgl1[k] != 0.) {
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">inucl</span> = ao_nucl[k];
|
|
<span style="color: #a020f0;">if</span> (ria[inucl] > r_cusp[inucl] || ao_ang_mom[k] > 0) {
|
|
idx[nidx] = k;
|
|
av1[nidx] = avgl1[k];
|
|
++nidx;
|
|
}
|
|
}
|
|
}
|
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">n</span>=0;
|
|
|
|
<span style="color: #a020f0;">for</span> (n=0 ; n < nidx-4 ; n+=4) {
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck1</span> = coefficient_t + idx[n ]*mo_num;
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck2</span> = coefficient_t + idx[n+1]*mo_num;
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck3</span> = coefficient_t + idx[n+2]*mo_num;
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck4</span> = coefficient_t + idx[n+3]*mo_num;
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a11</span> = av1[n ];
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a21</span> = av1[n+1];
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a31</span> = av1[n+2];
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a41</span> = av1[n+3];
|
|
|
|
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
|
<span style="color: #483d8b;">#pragma</span> omp simd
|
|
<span style="color: #483d8b;">#endif</span>
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
|
vgl1[i] = vgl1[i] + ck1[i] * a11 + ck2[i] * a21 + ck3[i] * a31 + ck4[i] * a41;
|
|
}
|
|
}
|
|
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">m</span>=n ; m < nidx ; m+=1) {
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck</span> = coefficient_t + idx[m]*mo_num;
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a1</span> = av1[m];
|
|
|
|
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
|
<span style="color: #483d8b;">#pragma</span> omp simd
|
|
<span style="color: #483d8b;">#endif</span>
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
|
vgl1[i] = vgl1[i] + ck[i] * a1;
|
|
}
|
|
}
|
|
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">inucl</span>=0 ; inucl<nucl_num ; ++inucl) {
|
|
<span style="color: #a020f0;">if</span> (ria[inucl] < r_cusp[inucl]) {
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">r</span> = ria[inucl];
|
|
IVDEP
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
|
vgl1[i] = vgl1[i] + qmckl_ten3(cusp_param,i,0,inucl) + r*(
|
|
qmckl_ten3(cusp_param,i,1,inucl) + r*(
|
|
qmckl_ten3(cusp_param,i,2,inucl) + r*(
|
|
qmckl_ten3(cusp_param,i,3,inucl) )));
|
|
}
|
|
}
|
|
}
|
|
|
|
}
|
|
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
|
}
|
|
<span style="color: #483d8b;">#endif</span>
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org4683133" class="outline-3">
|
|
<h3 id="org4683133"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
|
<div class="outline-text-3" id="text-2-5">
|
|
</div>
|
|
<div id="outline-container-org72e7526" class="outline-4">
|
|
<h4 id="org72e7526"><span class="section-number-4">2.5.1</span> Compute</h4>
|
|
<div class="outline-text-4" id="text-2-5-1">
|
|
<table id="org9ba416f" 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>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>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>mo_num</code></td>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of MOs</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>ao_nucl</code></td>
|
|
<td class="org-left"><code>int64_t[ao_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Nucleus on which the AO is centered</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">in</td>
|
|
<td class="org-left">Angular momentum of the shell</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>en_distance</code></td>
|
|
<td class="org-left"><code>double[point_num][nucl_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Electron-nucleus distances</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>point_coord</code></td>
|
|
<td class="org-left"><code>double[3][point_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Electron coordinates</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>r_cusp</code></td>
|
|
<td class="org-left"><code>double[nucl_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Cusp-adjustment radius</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>cusp_param</code></td>
|
|
<td class="org-left"><code>double[nucl_num][4][mo_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Cusp-adjustment parameters</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>coefficient_t</code></td>
|
|
<td class="org-left"><code>double[mo_num][ao_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Transpose of the AO to MO transformation matrix</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">in</td>
|
|
<td class="org-left">Value, gradients and Laplacian of the AOs</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>mo_vgl</code></td>
|
|
<td class="org-left"><code>double[point_num][5][mo_num]</code></td>
|
|
<td class="org-left">out</td>
|
|
<td class="org-left">Value, gradients and Laplacian of the MOs</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
|
|
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_compute_mo_basis_mo_vgl_cusp_doc_f(context, </span><span style="color: #a020f0;">&</span>
|
|
nucl_num, ao_num, mo_num, point_num, ao_nucl, ao_ang_mom, en_distance, <span style="color: #a020f0;">&</span>
|
|
nucl_coord, point_coord, r_cusp, cusp_param, coefficient_t, ao_vgl, mo_vgl) <span style="color: #a020f0;">&</span>
|
|
<span style="color: #a020f0;">result</span>(info)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</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: #a0522d;"> context</span>
|
|
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucl_num, ao_num, mo_num, point_num</span>
|
|
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ao_nucl(ao_num)</span>
|
|
<span style="color: #228b22;">integer</span>*4 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ao_ang_mom(ao_num)</span>
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> en_distance(nucl_num, point_num)</span>
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucl_coord(nucl_num,3)</span>
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> point_coord(point_num,3)</span>
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> r_cusp(nucl_num)</span>
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> cusp_param(mo_num,4,nucl_num)</span>
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coefficient_t(mo_num,ao_num)</span>
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ao_vgl(ao_num,5,point_num)</span>
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> mo_vgl(mo_num,5,point_num)</span>
|
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i,j,k, inucl</span>
|
|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> c1, c2, c3, c4, c5</span>
|
|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> r, r_inv, r_vec(3)</span>
|
|
|
|
<span style="color: #a020f0;">do</span> j=1,point_num
|
|
|
|
! <span style="color: #b22222;">Initial contribution of the MO</span>
|
|
mo_vgl(:,:,j) = 0.d0
|
|
<span style="color: #a020f0;">do</span> k=1,ao_num
|
|
<span style="color: #a020f0;">if</span> (ao_vgl(k,1,j) == 0.d0) <span style="color: #a020f0;">cycle</span>
|
|
inucl = ao_nucl(k)+1
|
|
<span style="color: #a020f0;">if</span> ( (en_distance(inucl,j) < r_cusp(inucl)) <span style="color: #a020f0;">.and.</span> (ao_ang_mom(k) == 0) ) <span style="color: #a020f0;">cycle</span>
|
|
c1 = ao_vgl(k,1,j)
|
|
c2 = ao_vgl(k,2,j)
|
|
c3 = ao_vgl(k,3,j)
|
|
c4 = ao_vgl(k,4,j)
|
|
c5 = ao_vgl(k,5,j)
|
|
<span style="color: #a020f0;">do</span> i=1,mo_num
|
|
mo_vgl(i,1,j) = mo_vgl(i,1,j) + coefficient_t(i,k) * c1
|
|
mo_vgl(i,2,j) = mo_vgl(i,2,j) + coefficient_t(i,k) * c2
|
|
mo_vgl(i,3,j) = mo_vgl(i,3,j) + coefficient_t(i,k) * c3
|
|
mo_vgl(i,4,j) = mo_vgl(i,4,j) + coefficient_t(i,k) * c4
|
|
mo_vgl(i,5,j) = mo_vgl(i,5,j) + coefficient_t(i,k) * c5
|
|
<span style="color: #a020f0;">end do</span>
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
! <span style="color: #b22222;">Cusp adjustment</span>
|
|
<span style="color: #a020f0;">do</span> inucl=1,nucl_num
|
|
r = en_distance(inucl,j)
|
|
<span style="color: #a020f0;">if</span> (r > r_cusp(inucl)) <span style="color: #a020f0;">cycle</span>
|
|
|
|
r_vec(1:3) = point_coord(j,1:3) - nucl_coord(inucl,1:3)
|
|
r_inv = 1.d0/r
|
|
|
|
|
|
<span style="color: #a020f0;">do</span> i=1,mo_num
|
|
mo_vgl(i,1,j) = mo_vgl(i,1,j) + <span style="color: #a020f0;">&</span>
|
|
cusp_param(i,1,inucl) + r*(cusp_param(i,2,inucl) + r*( <span style="color: #a020f0;">&</span>
|
|
cusp_param(i,3,inucl) + r* cusp_param(i,4,inucl) ))
|
|
|
|
c1 = r_inv * cusp_param(i,2,inucl) + 2.d0*cusp_param(i,3,inucl) + <span style="color: #a020f0;">&</span>
|
|
r * 3.d0 * cusp_param(i,4,inucl)
|
|
|
|
mo_vgl(i,2,j) = mo_vgl(i,2,j) + r_vec(1) * c1
|
|
mo_vgl(i,3,j) = mo_vgl(i,3,j) + r_vec(2) * c1
|
|
mo_vgl(i,4,j) = mo_vgl(i,4,j) + r_vec(3) * c1
|
|
|
|
mo_vgl(i,5,j) = mo_vgl(i,5,j) + <span style="color: #a020f0;">&</span>
|
|
2.d0*cusp_param(i,2,inucl)*r_inv + <span style="color: #a020f0;">&</span>
|
|
6.d0*cusp_param(i,3,inucl) + <span style="color: #a020f0;">&</span>
|
|
12.d0*cusp_param(i,4,inucl)*r
|
|
|
|
<span style="color: #a020f0;">enddo</span>
|
|
<span style="color: #a020f0;">enddo</span> ! <span style="color: #b22222;">inucl</span>
|
|
<span style="color: #a020f0;">end do</span>
|
|
info = QMCKL_SUCCESS
|
|
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_mo_basis_mo_vgl_cusp_doc_f</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_compute_mo_basis_mo_vgl_cusp</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;">nucl_num</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;">mo_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;">ao_nucl</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span>* <span style="color: #a0522d;">ao_ang_mom</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">en_distance</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_matrix</span> <span style="color: #a0522d;">nucl_coord</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_matrix</span> <span style="color: #a0522d;">point_coord</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">r_cusp</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_tensor</span> <span style="color: #a0522d;">cusp_param</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coefficient_t</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_vgl</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_vgl</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_compute_mo_basis_mo_vgl_cusp_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;">nucl_num</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;">mo_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;">ao_nucl</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span>* <span style="color: #a0522d;">ao_ang_mom</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">en_distance</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;">point_coord</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">r_cusp</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">cusp_param</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coefficient_t</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_vgl</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_vgl</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_compute_mo_basis_mo_vgl_cusp</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;">nucl_num</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;">mo_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;">ao_nucl</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span>* <span style="color: #a0522d;">ao_ang_mom</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">en_distance</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_matrix</span> <span style="color: #a0522d;">nucl_coord_matrix</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_matrix</span> <span style="color: #a0522d;">point_coord_matrix</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">r_cusp</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_tensor</span> <span style="color: #a0522d;">cusp_param_tensor</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coefficient_t</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_vgl</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_vgl</span> )
|
|
{
|
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">rc</span>;
|
|
|
|
<span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
|
rc = qmckl_compute_mo_basis_mo_vgl_cusp_hpc (context, nucl_num, ao_num, mo_num, point_num,
|
|
ao_nucl, ao_ang_mom, en_distance, nucl_coord_matrix,
|
|
point_coord_matrix, r_cusp, cusp_param_tensor,
|
|
coefficient_t, ao_vgl, mo_vgl );
|
|
<span style="color: #483d8b;">#else</span>
|
|
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">nucl_coord</span> = qmckl_alloc_double_of_matrix(context, nucl_coord_matrix);
|
|
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">point_coord</span> = qmckl_alloc_double_of_matrix(context, point_coord_matrix);
|
|
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">cusp_param</span> = qmckl_alloc_double_of_tensor(context, cusp_param_tensor);
|
|
|
|
rc = qmckl_compute_mo_basis_mo_vgl_cusp_doc (context, nucl_num, ao_num, mo_num, point_num,
|
|
ao_nucl, ao_ang_mom, en_distance, nucl_coord,
|
|
point_coord, r_cusp, cusp_param, coefficient_t,
|
|
ao_vgl, mo_vgl );
|
|
|
|
qmckl_free(context, nucl_coord);
|
|
qmckl_free(context, point_coord);
|
|
qmckl_free(context, cusp_param);
|
|
<span style="color: #483d8b;">#endif</span>
|
|
<span style="color: #a020f0;">return</span> rc;
|
|
}
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org94ce164" class="outline-4">
|
|
<h4 id="org94ce164"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
|
<div class="outline-text-4" id="text-2-5-2">
|
|
<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_mo_basis_mo_vgl_cusp_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;">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;">ao_num</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_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;">ao_nucl</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span>* <span style="color: #a0522d;">ao_ang_mom</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">en_distance</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_matrix</span> <span style="color: #a0522d;">nucl_coord</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_matrix</span> <span style="color: #a0522d;">point_coord</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">r_cusp</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_tensor</span> <span style="color: #a0522d;">cusp_param</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coefficient_t</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_vgl</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_vgl</span> );
|
|
<span style="color: #483d8b;">#endif</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_mo_basis_mo_vgl_cusp_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;">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;">ao_num</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_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;">ao_nucl</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span>* <span style="color: #a0522d;">ao_ang_mom</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">en_distance</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_matrix</span> <span style="color: #a0522d;">nucl_coord</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_matrix</span> <span style="color: #a0522d;">point_coord</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">r_cusp</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_tensor</span> <span style="color: #a0522d;">cusp_param</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coefficient_t</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_vgl</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_vgl</span> )
|
|
{
|
|
assert (context != QMCKL_NULL_CONTEXT);
|
|
|
|
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
|
<span style="color: #483d8b;"> #pragma</span> omp parallel <span style="color: #a020f0;">for</span>
|
|
<span style="color: #483d8b;">#endif</span>
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ipoint</span>=0 ; ipoint < point_num ; ++ipoint) {
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl1</span> = &(mo_vgl[ipoint*5*mo_num]);
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl2</span> = vgl1 + mo_num;
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl3</span> = vgl1 + (mo_num << 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> = vgl1 + (mo_num << 1) + mo_num;
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl5</span> = vgl1 + (mo_num << 2);
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">avgl1</span> = &(ao_vgl[ipoint*5*ao_num]);
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">avgl2</span> = avgl1 + ao_num;
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">avgl3</span> = avgl1 + (ao_num << 1);
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">avgl4</span> = avgl1 + (ao_num << 1) + ao_num;
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">avgl5</span> = avgl1 + (ao_num << 2);
|
|
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
|
vgl1[i] = 0.;
|
|
vgl2[i] = 0.;
|
|
vgl3[i] = 0.;
|
|
vgl4[i] = 0.;
|
|
vgl5[i] = 0.;
|
|
}
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ria</span> = &(en_distance[ipoint*nucl_num]);
|
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nidx</span>=0;
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">idx</span>[ao_num];
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">av1</span>[ao_num];
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">av2</span>[ao_num];
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">av3</span>[ao_num];
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">av4</span>[ao_num];
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">av5</span>[ao_num];
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">k</span>=0 ; k<ao_num ; ++k) {
|
|
<span style="color: #a020f0;">if</span> (avgl1[k] != 0.) {
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">inucl</span> = ao_nucl[k];
|
|
<span style="color: #a020f0;">if</span> (ria[inucl] > r_cusp[inucl] || ao_ang_mom[k] > 0) {
|
|
idx[nidx] = k;
|
|
av1[nidx] = avgl1[k];
|
|
av2[nidx] = avgl2[k];
|
|
av3[nidx] = avgl3[k];
|
|
av4[nidx] = avgl4[k];
|
|
av5[nidx] = avgl5[k];
|
|
++nidx;
|
|
}
|
|
}
|
|
}
|
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">n</span>=0;
|
|
|
|
<span style="color: #a020f0;">for</span> (n=0 ; n < nidx-4 ; n+=4) {
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck1</span> = coefficient_t + idx[n ]*mo_num;
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck2</span> = coefficient_t + idx[n+1]*mo_num;
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck3</span> = coefficient_t + idx[n+2]*mo_num;
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck4</span> = coefficient_t + idx[n+3]*mo_num;
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a11</span> = av1[n ];
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a21</span> = av1[n+1];
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a31</span> = av1[n+2];
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a41</span> = av1[n+3];
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a12</span> = av2[n ];
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a22</span> = av2[n+1];
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a32</span> = av2[n+2];
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a42</span> = av2[n+3];
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a13</span> = av3[n ];
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a23</span> = av3[n+1];
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a33</span> = av3[n+2];
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a43</span> = av3[n+3];
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a14</span> = av4[n ];
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a24</span> = av4[n+1];
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a34</span> = av4[n+2];
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a44</span> = av4[n+3];
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a15</span> = av5[n ];
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a25</span> = av5[n+1];
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a35</span> = av5[n+2];
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a45</span> = av5[n+3];
|
|
|
|
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
|
<span style="color: #483d8b;">#pragma</span> omp simd
|
|
<span style="color: #483d8b;">#endif</span>
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
|
vgl1[i] = vgl1[i] + ck1[i] * a11 + ck2[i] * a21 + ck3[i] * a31 + ck4[i] * a41;
|
|
vgl2[i] = vgl2[i] + ck1[i] * a12 + ck2[i] * a22 + ck3[i] * a32 + ck4[i] * a42;
|
|
vgl3[i] = vgl3[i] + ck1[i] * a13 + ck2[i] * a23 + ck3[i] * a33 + ck4[i] * a43;
|
|
vgl4[i] = vgl4[i] + ck1[i] * a14 + ck2[i] * a24 + ck3[i] * a34 + ck4[i] * a44;
|
|
vgl5[i] = vgl5[i] + ck1[i] * a15 + ck2[i] * a25 + ck3[i] * a35 + ck4[i] * a45;
|
|
}
|
|
}
|
|
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">m</span>=n ; m < nidx ; m+=1) {
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck</span> = coefficient_t + idx[m]*mo_num;
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a1</span> = av1[m];
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a2</span> = av2[m];
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a3</span> = av3[m];
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a4</span> = av4[m];
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a5</span> = av5[m];
|
|
|
|
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
|
<span style="color: #483d8b;"> #pragma</span> omp simd
|
|
<span style="color: #483d8b;">#endif</span>
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
|
vgl1[i] = vgl1[i] + ck[i] * a1;
|
|
vgl2[i] = vgl2[i] + ck[i] * a2;
|
|
vgl3[i] = vgl3[i] + ck[i] * a3;
|
|
vgl4[i] = vgl4[i] + ck[i] * a4;
|
|
vgl5[i] = vgl5[i] + ck[i] * a5;
|
|
}
|
|
}
|
|
|
|
// <span style="color: #b22222;">TODO</span>
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">inucl</span>=0 ; inucl<nucl_num ; ++inucl) {
|
|
<span style="color: #a020f0;">if</span> (ria[inucl] < r_cusp[inucl]) {
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">r</span> = ria[inucl];
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">r_vec</span>[3] = {
|
|
qmckl_mat(point_coord,ipoint,0) - qmckl_mat(nucl_coord,inucl,0),
|
|
qmckl_mat(point_coord,ipoint,1) - qmckl_mat(nucl_coord,inucl,1),
|
|
qmckl_mat(point_coord,ipoint,2) - qmckl_mat(nucl_coord,inucl,2) };
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">r_inv</span> = 1./r;
|
|
|
|
IVDEP
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
|
vgl1[i] = vgl1[i] + qmckl_ten3(cusp_param,i,0,inucl) + r*(
|
|
qmckl_ten3(cusp_param,i,1,inucl) + r*(
|
|
qmckl_ten3(cusp_param,i,2,inucl) + r*(
|
|
qmckl_ten3(cusp_param,i,3,inucl) )));
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">c1</span> = r_inv * qmckl_ten3(cusp_param,i,1,inucl) +
|
|
2.0*qmckl_ten3(cusp_param,i,2,inucl) +
|
|
r * 3.0 * qmckl_ten3(cusp_param,i,3,inucl);
|
|
|
|
vgl2[i] = vgl2[i] + r_vec[0] * c1;
|
|
vgl3[i] = vgl3[i] + r_vec[1] * c1;
|
|
vgl4[i] = vgl4[i] + r_vec[2] * c1;
|
|
|
|
vgl5[i] = vgl5[i] + 2.0*qmckl_ten3(cusp_param,i,1,inucl)*r_inv +
|
|
6.0*qmckl_ten3(cusp_param,i,2,inucl) +
|
|
12.0*qmckl_ten3(cusp_param,i,3,inucl)*r;
|
|
}
|
|
}
|
|
}
|
|
}
|
|
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
|
}
|
|
<span style="color: #483d8b;">#endif</span>
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgee4980f" class="outline-3">
|
|
<h3 id="orgee4980f"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
|
<div class="outline-text-3" id="text-2-6">
|
|
<p>
|
|
When evaluating Slater determinants, the value of the determinants
|
|
may get out of the range of double precision. A simple fix is to
|
|
rescale the MO coefficients to put back the determinants in the
|
|
correct range.
|
|
</p>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_mo_basis_rescale</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;">scaling_factor</span>);
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgedc91ca" class="outline-4">
|
|
<h4 id="orgedc91ca"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org4815a8f" class="outline-3">
|
|
<h3 id="org4815a8f"><span class="section-number-3">2.7</span> Test</h3>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
<div id="postamble" class="status">
|
|
<p class="author">Author: TREX CoE</p>
|
|
<p class="date">Created: 2024-03-29 Fri 08:29</p>
|
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
|
</div>
|
|
</body>
|
|
</html>
|