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@ -361,7 +361,7 @@ and bug reports should be submitted at
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</div>
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<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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<p class="date">Created: 2022-05-10 Tue 17:27</p>
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||||
<p class="date">Created: 2022-05-20 Fri 21:22</p>
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||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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examples.html
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<title>Code examples</title>
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<div id="org-div-home-and-up">
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@ -311,15 +333,209 @@ for the JavaScript code in this tag.
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<h2>Table of Contents</h2>
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<div id="text-table-of-contents">
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<ul>
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<li><a href="#orgb527338">1. Checking errors</a></li>
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<li><a href="#org33d8087">2. Computing an atomic orbital on a grid</a></li>
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<li><a href="#orgb9e707d">1. Python</a>
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<ul>
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<li><a href="#orgf94898c">1.1. Check numerically that MOs are orthonormal</a></li>
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</ul>
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</li>
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<li><a href="#org3a0fcc6">2. Fortran</a>
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<ul>
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<li><a href="#orgca825a2">2.1. Checking errors</a></li>
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<li><a href="#org9280f3f">2.2. Computing an atomic orbital on a grid</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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<div id="outline-container-orgb527338" class="outline-2">
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<h2 id="orgb527338"><span class="section-number-2">1</span> Checking errors</h2>
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<div id="outline-container-orgb9e707d" class="outline-2">
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<h2 id="orgb9e707d"><span class="section-number-2">1</span> Python</h2>
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<div class="outline-text-2" id="text-1">
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</div>
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<div id="outline-container-orgf94898c" class="outline-3">
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<h3 id="orgf94898c"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
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<div class="outline-text-3" id="text-1-1">
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<p>
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In this example, we will compute numerically the overlap
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between the molecular orbitals:
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</p>
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<p>
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\[
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S_{ij} = \int \phi_i(\mathbf{r}) \phi_j(\mathbf{r})
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\text{d}\mathbf{r} \sim \sum_{k=1}^{N} \phi_i(\mathbf{r}_k)
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\phi_j(\mathbf{r}_k) \delta \mathbf{r}
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\]
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\[
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S_{ij} = \langle \phi_i | \phi_j \rangle
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\sim \sum_{k=1}^{N} \langle \phi_i | \mathbf{r}_k \rangle
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\langle \mathbf{r}_k | \phi_j \rangle
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\]
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</p>
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<div class="org-src-container">
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<pre class="src src-python"><span style="color: #a020f0;">import</span> numpy <span style="color: #a020f0;">as</span> np
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<span style="color: #a020f0;">import</span> qmckl
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</pre>
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</div>
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<p>
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First, we create a context for the QMCkl calculation, and load the
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wave function stored in <code>h2o_5z.h5</code> inside it. It is a Hartree-Fock
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determinant for the water molecule in the cc-pV5Z basis set.
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</p>
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<div class="org-src-container">
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<pre class="src src-python"><span style="color: #a0522d;">trexio_filename</span> = <span style="color: #8b2252;">"..//share/qmckl/test_data/h2o_5z.h5"</span>
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<span style="color: #a0522d;">context</span> = qmckl.context_create()
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qmckl.trexio_read(context, trexio_filename)
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</pre>
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</div>
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<p>
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We now define the grid points \(\mathbf{r}_k\) as a regular grid around the
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molecule.
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</p>
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<p>
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We fetch the nuclear coordinates from the context,
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</p>
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<div class="org-src-container">
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<pre class="src src-python"><span style="color: #a0522d;">nucl_num</span> = qmckl.get_nucleus_num(context)
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<span style="color: #a0522d;">nucl_charge</span> = qmckl.get_nucleus_charge(context, nucl_num)
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<span style="color: #a0522d;">nucl_coord</span> = qmckl.get_nucleus_coord(context, <span style="color: #8b2252;">'N'</span>, nucl_num*3)
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<span style="color: #a0522d;">nucl_coord</span> = np.reshape(nucl_coord, (3, nucl_num))
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<span style="color: #a020f0;">for</span> i <span style="color: #a020f0;">in</span> <span style="color: #483d8b;">range</span>(nucl_num):
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<span style="color: #a020f0;">print</span>(<span style="color: #8b2252;">"%d %+f %+f %+f"</span>%(<span style="color: #483d8b;">int</span>(nucl_charge[i]),
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nucl_coord[i,0],
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nucl_coord[i,1],
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nucl_coord[i,2]) )
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</pre>
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</div>
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<pre class="example">
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8 +0.000000 +0.000000 +0.000000
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1 -1.430429 +0.000000 -1.107157
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1 +1.430429 +0.000000 -1.107157
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</pre>
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<p>
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and compute the coordinates of the grid points:
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</p>
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<div class="org-src-container">
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<pre class="src src-python"><span style="color: #a0522d;">nx</span> = ( 120, 120, 120 )
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<span style="color: #a0522d;">shift</span> = np.array([5.,5.,5.])
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<span style="color: #a0522d;">point_num</span> = nx[0] * nx[1] * nx[2]
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<span style="color: #a0522d;">rmin</span> = np.array( <span style="color: #483d8b;">list</span>([ np.<span style="color: #483d8b;">min</span>(nucl_coord[:,a]) <span style="color: #a020f0;">for</span> a <span style="color: #a020f0;">in</span> <span style="color: #483d8b;">range</span>(3) ]) )
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<span style="color: #a0522d;">rmax</span> = np.array( <span style="color: #483d8b;">list</span>([ np.<span style="color: #483d8b;">max</span>(nucl_coord[:,a]) <span style="color: #a020f0;">for</span> a <span style="color: #a020f0;">in</span> <span style="color: #483d8b;">range</span>(3) ]) )
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<span style="color: #a0522d;">linspace</span> = [ <span style="color: #008b8b;">None</span> <span style="color: #a020f0;">for</span> i <span style="color: #a020f0;">in</span> <span style="color: #483d8b;">range</span>(3) ]
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<span style="color: #a0522d;">step</span> = [ <span style="color: #008b8b;">None</span> <span style="color: #a020f0;">for</span> i <span style="color: #a020f0;">in</span> <span style="color: #483d8b;">range</span>(3) ]
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<span style="color: #a020f0;">for</span> a <span style="color: #a020f0;">in</span> <span style="color: #483d8b;">range</span>(3):
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linspace[a], <span style="color: #a0522d;">step</span>[a] = np.linspace(rmin[a]-shift[a],
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rmax[a]+shift[a],
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num=nx[a],
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retstep=<span style="color: #008b8b;">True</span>)
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<span style="color: #a0522d;">dr</span> = step[0] * step[1] * step[2]
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</pre>
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</div>
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<p>
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Now the grid is ready, we can create the list of grid points
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\(\mathbf{r}_k\) on which the MOs \(\phi_i\) will be evaluated, and
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transfer them to the QMCkl context:
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</p>
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<div class="org-src-container">
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<pre class="src src-python"><span style="color: #a0522d;">point</span> = []
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<span style="color: #a020f0;">for</span> x <span style="color: #a020f0;">in</span> linspace[0]:
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<span style="color: #a020f0;">for</span> y <span style="color: #a020f0;">in</span> linspace[1]:
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<span style="color: #a020f0;">for</span> z <span style="color: #a020f0;">in</span> linspace[2]:
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<span style="color: #a0522d;">point</span> += [ [x, y, z] ]
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<span style="color: #a0522d;">point</span> = np.array(point)
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<span style="color: #a0522d;">point_num</span> = <span style="color: #483d8b;">len</span>(point)
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qmckl.set_point(context, <span style="color: #8b2252;">'N'</span>, point_num, np.reshape(point, (point_num*3)))
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</pre>
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</div>
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<p>
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Then, we evaluate all the MOs at the grid points (and time the execution),
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and thus obtain the matrix \(M_{ki} = \langle \mathbf{r}_k | \phi_i \rangle =
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\phi_i(\mathbf{r}_k)\).
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</p>
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<div class="org-src-container">
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<pre class="src src-python"><span style="color: #a020f0;">import</span> time
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<span style="color: #a0522d;">mo_num</span> = qmckl.get_mo_basis_mo_num(context)
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<span style="color: #a0522d;">before</span> = time.time()
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<span style="color: #a0522d;">mo_value</span> = qmckl.get_mo_basis_mo_value(context, point_num*mo_num)
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<span style="color: #a0522d;">after</span> = time.time()
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<span style="color: #a0522d;">mo_value</span> = np.reshape( mo_value, (point_num, mo_num) )
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<span style="color: #a020f0;">print</span>(<span style="color: #8b2252;">"Number of MOs: "</span>, mo_num)
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<span style="color: #a020f0;">print</span>(<span style="color: #8b2252;">"Number of grid points: "</span>, point_num)
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<span style="color: #a020f0;">print</span>(<span style="color: #8b2252;">"Execution time : "</span>, (after - before), <span style="color: #8b2252;">"seconds"</span>)
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</pre>
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</div>
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<pre class="example">
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Number of MOs: 201
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Number of grid points: 1728000
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Execution time : 3.511528968811035 seconds
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</pre>
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<p>
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and finally we compute the overlap between all the MOs as
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\(M^\dagger M\).
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</p>
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<div class="org-src-container">
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<pre class="src src-python"><span style="color: #a0522d;">overlap</span> = mo_value.T @ mo_value * dr
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<span style="color: #a020f0;">print</span> (overlap)
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</pre>
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</div>
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<pre class="example">
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[[ 9.88693941e-01 2.34719693e-03 -1.50518232e-08 ... 3.12084178e-09
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-5.81064929e-10 3.70130091e-02]
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[ 2.34719693e-03 9.99509628e-01 3.18930040e-09 ... -2.46888958e-10
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-1.06064273e-09 -7.65567973e-03]
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[-1.50518232e-08 3.18930040e-09 9.99995073e-01 ... -5.84882580e-06
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-1.21598117e-06 4.59036468e-08]
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...
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[ 3.12084178e-09 -2.46888958e-10 -5.84882580e-06 ... 1.00019107e+00
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-2.03342837e-04 -1.36954855e-08]
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[-5.81064929e-10 -1.06064273e-09 -1.21598117e-06 ... -2.03342837e-04
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9.99262427e-01 1.18264754e-09]
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[ 3.70130091e-02 -7.65567973e-03 4.59036468e-08 ... -1.36954855e-08
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1.18264754e-09 8.97215950e-01]]
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</pre>
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</div>
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</div>
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</div>
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<div id="outline-container-org3a0fcc6" class="outline-2">
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<h2 id="org3a0fcc6"><span class="section-number-2">2</span> Fortran</h2>
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<div class="outline-text-2" id="text-2">
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||||
</div>
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<div id="outline-container-orgca825a2" class="outline-3">
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<h3 id="orgca825a2"><span class="section-number-3">2.1</span> Checking errors</h3>
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<div class="outline-text-3" id="text-2-1">
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<p>
|
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All QMCkl functions return an error code. A convenient way to handle
|
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errors is to write an error-checking function that displays the
|
||||
@ -327,7 +543,7 @@ error in text format and exits the program.
|
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</p>
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<div class="org-src-container">
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||||
<pre class="src src-f90" id="org8b59717"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="orgb55a5fe"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<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_exit_code), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rc</span>
|
||||
@ -345,9 +561,9 @@ error in text format and exits the program.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org33d8087" class="outline-2">
|
||||
<h2 id="org33d8087"><span class="section-number-2">2</span> Computing an atomic orbital on a grid</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div id="outline-container-org9280f3f" class="outline-3">
|
||||
<h3 id="org9280f3f"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following program, in Fortran, computes the values of an atomic
|
||||
orbital on a regular 3-dimensional grid. The 100<sup>3</sup> grid points are
|
||||
@ -525,7 +741,7 @@ We give the points to QMCkl:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90">rc = qmckl_set_point(qmckl_ctx, <span style="color: #8b2252;">'T'</span>, points, point_num)
|
||||
<pre class="src src-f90">rc = qmckl_set_point(qmckl_ctx, <span style="color: #8b2252;">'T'</span>, point_num, points, <span style="color: #a020f0;">size</span>(points)*1_8 )
|
||||
<span style="color: #a020f0;">call</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, <span style="color: #8b2252;">'Setting points'</span>)
|
||||
</pre>
|
||||
</div>
|
||||
@ -544,12 +760,12 @@ rc = qmckl_get_ao_basis_ao_vgl(qmckl_ctx, ao_vgl, ao_num*5_8*point_num)
|
||||
</div>
|
||||
|
||||
<p>
|
||||
We finally print the value of the AO:
|
||||
We finally print the value and Laplacian of the AO:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">do</span> ipoint=1, point_num
|
||||
<span style="color: #a020f0;">print</span> <span style="color: #8b2252;">'(3(F16.10,X),E20.10)'</span>, points(ipoint, 1:3), ao_vgl(ao_id,1,ipoint)
|
||||
<span style="color: #a020f0;">print</span> <span style="color: #8b2252;">'(3(F10.6,X),2(E20.10,X))'</span>, points(ipoint, 1:3), ao_vgl(ao_id,1,ipoint), ao_vgl(ao_id,5,ipoint)
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
</pre>
|
||||
</div>
|
||||
@ -562,9 +778,10 @@ We finally print the value of the AO:
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-05-10 Tue 17:26</p>
|
||||
<p class="date">Created: 2022-05-20 Fri 21:22</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-05-10 Tue 17:27 -->
|
||||
<!-- 2022-05-20 Fri 21:21 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Introduction</title>
|
||||
@ -333,36 +333,36 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org1d01db9">1. Installing QMCkl</a>
|
||||
<li><a href="#orgb903961">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org8708825">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org8182e0c">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org9d0ba73">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org54e6792">1.2. Installing from the source repository (for developers)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgee2e099">2. Using QMCkl</a></li>
|
||||
<li><a href="#org1c420d4">3. Developing in QMCkl</a>
|
||||
<li><a href="#org74e7bc3">2. Using QMCkl</a></li>
|
||||
<li><a href="#org7699dfd">3. Developing in QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#orgca5342a">3.1. Literate programming</a></li>
|
||||
<li><a href="#org5e45ad1">3.2. Source code editing</a></li>
|
||||
<li><a href="#org55492c9">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#orgcfad171">3.4. Coding rules</a></li>
|
||||
<li><a href="#org5f55218">3.5. Design of the library</a></li>
|
||||
<li><a href="#orgbab6ec4">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org294f1e8">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org52a757e">3.8. Global state</a></li>
|
||||
<li><a href="#orgb168b0b">3.9. Headers</a></li>
|
||||
<li><a href="#org41d75cf">3.10. Low-level functions</a></li>
|
||||
<li><a href="#orgf9d7a23">3.11. High-level functions</a></li>
|
||||
<li><a href="#org57b3f05">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org74464ab">3.13. Algorithms</a></li>
|
||||
<li><a href="#org19fe223">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgbbc145e">3.2. Source code editing</a></li>
|
||||
<li><a href="#org709ecbf">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org8117480">3.4. Coding rules</a></li>
|
||||
<li><a href="#orgf7ed31f">3.5. Design of the library</a></li>
|
||||
<li><a href="#orgbf3241d">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org9c3d70b">3.7. Application programming interface</a></li>
|
||||
<li><a href="#orgb4f341f">3.8. Global state</a></li>
|
||||
<li><a href="#org7056b3f">3.9. Headers</a></li>
|
||||
<li><a href="#orga9ecfe5">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org8547ea8">3.11. High-level functions</a></li>
|
||||
<li><a href="#orgca130ff">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org368de2b">3.13. Algorithms</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d01db9" class="outline-2">
|
||||
<h2 id="org1d01db9"><span class="section-number-2">1</span> Installing QMCkl</h2>
|
||||
<div id="outline-container-orgb903961" class="outline-2">
|
||||
<h2 id="orgb903961"><span class="section-number-2">1</span> Installing QMCkl</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The latest version fo QMCkl can be downloaded
|
||||
@ -371,8 +371,8 @@ The latest version fo QMCkl can be downloaded
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8708825" class="outline-3">
|
||||
<h3 id="org8708825"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
|
||||
<div id="outline-container-org9d0ba73" class="outline-3">
|
||||
<h3 id="org9d0ba73"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
QMCkl is built with GNU Autotools, so the usual
|
||||
@ -387,8 +387,8 @@ options are defined using <code>CFLAGS</code> and <code>FCFLAGS</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8182e0c" class="outline-3">
|
||||
<h3 id="org8182e0c"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
|
||||
<div id="outline-container-org54e6792" class="outline-3">
|
||||
<h3 id="org54e6792"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To compile from the source repository, additional dependencies are
|
||||
@ -409,8 +409,8 @@ to be executed first.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgee2e099" class="outline-2">
|
||||
<h2 id="orgee2e099"><span class="section-number-2">2</span> Using QMCkl</h2>
|
||||
<div id="outline-container-org74e7bc3" class="outline-2">
|
||||
<h2 id="org74e7bc3"><span class="section-number-2">2</span> Using QMCkl</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The <code>qmckl.h</code> header file installed in the <code>${prefix}/include</code> directory
|
||||
@ -439,12 +439,12 @@ Both files are located in the <code>include/</code> directory.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1c420d4" class="outline-2">
|
||||
<h2 id="org1c420d4"><span class="section-number-2">3</span> Developing in QMCkl</h2>
|
||||
<div id="outline-container-org7699dfd" class="outline-2">
|
||||
<h2 id="org7699dfd"><span class="section-number-2">3</span> Developing in QMCkl</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgca5342a" class="outline-3">
|
||||
<h3 id="orgca5342a"><span class="section-number-3">3.1</span> Literate programming</h3>
|
||||
<div id="outline-container-org19fe223" class="outline-3">
|
||||
<h3 id="org19fe223"><span class="section-number-3">3.1</span> Literate programming</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
In a traditional source code, most of the lines of source files of a program
|
||||
@ -494,8 +494,8 @@ tarball contains the generated source code.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5e45ad1" class="outline-3">
|
||||
<h3 id="org5e45ad1"><span class="section-number-3">3.2</span> Source code editing</h3>
|
||||
<div id="outline-container-orgbbc145e" class="outline-3">
|
||||
<h3 id="orgbbc145e"><span class="section-number-3">3.2</span> Source code editing</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<p>
|
||||
For a tutorial on literate programming with org-mode, follow <a href="http://www.howardism.org/Technical/Emacs/literate-programming-tutorial.html">this link</a>.
|
||||
@ -526,8 +526,8 @@ org-mode.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org55492c9" class="outline-3">
|
||||
<h3 id="org55492c9"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
|
||||
<div id="outline-container-org709ecbf" class="outline-3">
|
||||
<h3 id="org709ecbf"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<p>
|
||||
Most of the codes of the <a href="https://trex-coe.eu">TREX CoE</a> are written in Fortran with some
|
||||
@ -591,8 +591,8 @@ For more guidelines on using Fortran to generate a C interface, see
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcfad171" class="outline-3">
|
||||
<h3 id="orgcfad171"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org8117480" class="outline-3">
|
||||
<h3 id="org8117480"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div class="outline-text-3" id="text-3-4">
|
||||
<p>
|
||||
The authors should follow the recommendations of the C99
|
||||
@ -612,8 +612,8 @@ make cppcheck ; cat cppcheck.out
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5f55218" class="outline-3">
|
||||
<h3 id="org5f55218"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-orgf7ed31f" class="outline-3">
|
||||
<h3 id="orgf7ed31f"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
|
||||
@ -624,8 +624,8 @@ functions (see below).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbab6ec4" class="outline-3">
|
||||
<h3 id="orgbab6ec4"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-orgbf3241d" class="outline-3">
|
||||
<h3 id="orgbf3241d"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div class="outline-text-3" id="text-3-6">
|
||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
|
||||
@ -646,8 +646,8 @@ form is allowed.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org294f1e8" class="outline-3">
|
||||
<h3 id="org294f1e8"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org9c3d70b" class="outline-3">
|
||||
<h3 id="org9c3d70b"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div class="outline-text-3" id="text-3-7">
|
||||
<p>
|
||||
In the C language, the number of bits used by the integer types can change
|
||||
@ -679,15 +679,15 @@ bindings in other languages in other repositories.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org52a757e" class="outline-3">
|
||||
<h3 id="org52a757e"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-orgb4f341f" class="outline-3">
|
||||
<h3 id="orgb4f341f"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
|
||||
<p>
|
||||
Global variables should be avoided in the library, because it is
|
||||
possible that one single program needs to use multiple instances
|
||||
of the library. To solve this problem we propose to use a pointer
|
||||
to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
|
||||
<code>qmckl_context_create</code> function. The <a id="org3d8684c">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org6c3f6a9">=context=</a> contains the global
|
||||
state of the library, and is used as the first argument of many
|
||||
QMCkl functions.
|
||||
</p>
|
||||
@ -701,8 +701,8 @@ the state is done by setters and getters, prefixed by
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb168b0b" class="outline-3">
|
||||
<h3 id="orgb168b0b"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org7056b3f" class="outline-3">
|
||||
<h3 id="org7056b3f"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
|
||||
<p>
|
||||
A single <code>qmckl.h</code> header to be distributed by the library
|
||||
@ -790,8 +790,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org41d75cf" class="outline-3">
|
||||
<h3 id="org41d75cf"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-orga9ecfe5" class="outline-3">
|
||||
<h3 id="orga9ecfe5"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div class="outline-text-3" id="text-3-10">
|
||||
<p>
|
||||
Low-level functions are very simple functions which are leaves of
|
||||
@ -800,14 +800,14 @@ the function call tree (they don't call any other QMCkl function).
|
||||
|
||||
<p>
|
||||
These functions are <i>pure</i>, and unaware of the QMCkl
|
||||
<a href="#org3d8684c"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org6c3f6a9"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
if they need temporary memory it should be provided in input.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf9d7a23" class="outline-3">
|
||||
<h3 id="orgf9d7a23"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org8547ea8" class="outline-3">
|
||||
<h3 id="org8547ea8"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div class="outline-text-3" id="text-3-11">
|
||||
<p>
|
||||
High-level functions are at the top of the function call tree.
|
||||
@ -819,8 +819,8 @@ temporary storage, to simplify the use of accelerators.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org57b3f05" class="outline-3">
|
||||
<h3 id="org57b3f05"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-orgca130ff" class="outline-3">
|
||||
<h3 id="orgca130ff"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div class="outline-text-3" id="text-3-12">
|
||||
<p>
|
||||
The minimal number of bits of precision required for a function
|
||||
@ -828,7 +828,7 @@ should be given as an input of low-level computational
|
||||
functions. This input will be used to define the values of the
|
||||
different thresholds that might be used to avoid computing
|
||||
unnecessary noise. High-level functions will use the precision
|
||||
specified in the <a href="#org3d8684c"><code>context</code></a> variable.
|
||||
specified in the <a href="#org6c3f6a9"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -896,8 +896,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org74464ab" class="outline-3">
|
||||
<h3 id="org74464ab"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org368de2b" class="outline-3">
|
||||
<h3 id="org368de2b"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-3-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -913,7 +913,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-05-10 Tue 17:27</p>
|
||||
<p class="date">Created: 2022-05-20 Fri 21:21</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
212
qmckl_ao.html
212
qmckl_ao.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-05-10 Tue 17:27 -->
|
||||
<!-- 2022-05-20 Fri 21:22 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Atomic Orbitals</title>
|
||||
@ -333,61 +333,61 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org8342688">1. Introduction</a></li>
|
||||
<li><a href="#org3cca4c4">2. Context</a>
|
||||
<li><a href="#org3428112">1. Introduction</a></li>
|
||||
<li><a href="#org9af69f7">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgecd24e7">2.1. Constant data</a>
|
||||
<li><a href="#org30fdfae">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org2330209">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org7da72b7">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org7ecfcca">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org55fa11c">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org806e964">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgaf0ab03">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9065530">2.1.2. Access functions</a>
|
||||
<li><a href="#orgcdf392f">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org9d45eed">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgef22fbb">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org2c61078">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org255785c">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org93d162a">2.2. Computed data</a>
|
||||
<li><a href="#org0340440">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org55fd023">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org8d13781">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org3b4f11f">2.2.3. Access functions</a></li>
|
||||
<li><a href="#orgaeb2733">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orge6f278f">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgdda28dd">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0744b4b">3. Radial part</a>
|
||||
<li><a href="#org2d4e8a9">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org31fecca">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org9c82135">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org0c094e9">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org901267c">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgff4962e">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgaaf4e7a">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgac01b82">4. Polynomial part</a>
|
||||
<li><a href="#org99c9296">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org115c18a">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org9a819e4">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#orgbd17421">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org36c08ee">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga57a92f">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org7efcc58">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org7ceb63a">5.1. Values only</a>
|
||||
<li><a href="#orge9c02c6">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#orge36daa1">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org081a71c">5.1.2. HPC version</a></li>
|
||||
<li><a href="#orgf0a60cd">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#org290ba81">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgfe052c3">5.1.2. HPC version</a></li>
|
||||
<li><a href="#orgc9a8668">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2305401">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org8e0ab5d">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgfcd607b">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org6eb9707">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org54a9039">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org69dd058">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org64f2251">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org62c7ecd">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -396,8 +396,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8342688" class="outline-2">
|
||||
<h2 id="org8342688"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org3428112" class="outline-2">
|
||||
<h2 id="org3428112"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The atomic basis set is defined as a list of shells. Each shell \(s\) is
|
||||
@ -450,19 +450,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3cca4c4" class="outline-2">
|
||||
<h2 id="org3cca4c4"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org9af69f7" class="outline-2">
|
||||
<h2 id="org9af69f7"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgecd24e7" class="outline-3">
|
||||
<h3 id="orgecd24e7"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org30fdfae" class="outline-3">
|
||||
<h3 id="org30fdfae"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
The following arrays are stored in the context, and need to be set
|
||||
when initializing the library:
|
||||
</p>
|
||||
|
||||
<table id="org0a42fed" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0c74d89" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -636,7 +636,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org9a56103"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<pre class="src src-C" id="org1b75d2d"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$);
|
||||
|
||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_$V$</span> ( <span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -673,7 +673,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org4af85a3"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<pre class="src src-C" id="orgc9f3208"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
|
||||
@ -711,17 +711,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2330209" class="outline-4">
|
||||
<h4 id="org2330209"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org7da72b7" class="outline-4">
|
||||
<h4 id="org7da72b7"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<p>
|
||||
<code>size_max</code> is the dimension of the input array, which should be
|
||||
equal of larger than the value given in the table of section <a href="#org3cca4c4">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org9af69f7">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7ecfcca" class="outline-5">
|
||||
<h5 id="org7ecfcca"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org806e964" class="outline-5">
|
||||
<h5 id="org806e964"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-1">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -845,8 +845,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org55fa11c" class="outline-5">
|
||||
<h5 id="org55fa11c"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgaf0ab03" class="outline-5">
|
||||
<h5 id="orgaf0ab03"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1029,17 +1029,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9065530" class="outline-4">
|
||||
<h4 id="org9065530"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-orgcdf392f" class="outline-4">
|
||||
<h4 id="orgcdf392f"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<p>
|
||||
<code>size_max</code> is the dimension of the input array, which should be
|
||||
equal of larger than the value given in the table of section <a href="#org3cca4c4">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org9af69f7">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9d45eed" class="outline-5">
|
||||
<h5 id="org9d45eed"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org2c61078" class="outline-5">
|
||||
<h5 id="org2c61078"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1161,8 +1161,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgef22fbb" class="outline-5">
|
||||
<h5 id="orgef22fbb"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org255785c" class="outline-5">
|
||||
<h5 id="org255785c"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1346,8 +1346,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org93d162a" class="outline-3">
|
||||
<h3 id="org93d162a"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org0340440" class="outline-3">
|
||||
<h3 id="org0340440"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following data is computed as described in the next sections:
|
||||
@ -1422,8 +1422,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org55fd023" class="outline-4">
|
||||
<h4 id="org55fd023"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-orgaeb2733" class="outline-4">
|
||||
<h4 id="orgaeb2733"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<p>
|
||||
When the basis set is completely entered, extra data structures may be
|
||||
@ -1437,8 +1437,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d13781" class="outline-4">
|
||||
<h4 id="org8d13781"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-orge6f278f" class="outline-4">
|
||||
<h4 id="orge6f278f"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<p>
|
||||
For faster access, we provide extra arrays for the shell information as:
|
||||
@ -1468,8 +1468,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3b4f11f" class="outline-4">
|
||||
<h4 id="org3b4f11f"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-orgdda28dd" class="outline-4">
|
||||
<h4 id="orgdda28dd"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1482,7 +1482,7 @@ which is a matrix-vector product.
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of primitive
|
||||
basis functions evaluated at the current coordinates.
|
||||
See section <a href="#org9c82135">3.2</a>.
|
||||
See section <a href="#orgff4962e">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1495,7 +1495,7 @@ See section <a href="#org9c82135">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org0c094e9">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#orgaaf4e7a">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1509,7 +1509,7 @@ evaluated at the current coordinates. See section <a href="#org0c094e9">3.3</a>.
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of the atomic orbitals
|
||||
evaluated at the current coordinates.
|
||||
See section <a href="#orga57a92f">5</a>.
|
||||
See section <a href="#org7efcc58">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1534,7 +1534,7 @@ Uses the given array to compute the VGL.
|
||||
|
||||
<p>
|
||||
Returns the array of values of the atomic orbitals evaluated at
|
||||
the current coordinates. See section <a href="#orga57a92f">5</a>.
|
||||
the current coordinates. See section <a href="#org7efcc58">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1553,12 +1553,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0744b4b" class="outline-2">
|
||||
<h2 id="org0744b4b"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org2d4e8a9" class="outline-2">
|
||||
<h2 id="org2d4e8a9"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org31fecca" class="outline-3">
|
||||
<h3 id="org31fecca"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org901267c" class="outline-3">
|
||||
<h3 id="org901267c"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
||||
@ -1729,10 +1729,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c82135" class="outline-3">
|
||||
<h3 id="org9c82135"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-orgff4962e" class="outline-3">
|
||||
<h3 id="orgff4962e"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org1440d2b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdda6327" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1891,10 +1891,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0c094e9" class="outline-3">
|
||||
<h3 id="org0c094e9"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-orgaaf4e7a" class="outline-3">
|
||||
<h3 id="orgaaf4e7a"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org3298945" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga554e06" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2146,8 +2146,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgac01b82" class="outline-2">
|
||||
<h2 id="orgac01b82"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org99c9296" class="outline-2">
|
||||
<h2 id="org99c9296"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Going from the atomic basis set to AOs implies a systematic
|
||||
@ -2167,8 +2167,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org115c18a" class="outline-3">
|
||||
<h3 id="org115c18a"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-orgbd17421" class="outline-3">
|
||||
<h3 id="orgbd17421"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
||||
@ -2180,7 +2180,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="orge893578" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf6927c1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2318,8 +2318,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9a819e4" class="outline-3">
|
||||
<h3 id="org9a819e4"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org36c08ee" class="outline-3">
|
||||
<h3 id="org36c08ee"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div class="outline-text-3" id="text-4-2">
|
||||
<p>
|
||||
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
||||
@ -2364,7 +2364,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="orgda0a878" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb65f549" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3128,18 +3128,18 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga57a92f" class="outline-2">
|
||||
<h2 id="orga57a92f"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org7efcc58" class="outline-2">
|
||||
<h2 id="org7efcc58"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org7ceb63a" class="outline-3">
|
||||
<h3 id="org7ceb63a"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-orge9c02c6" class="outline-3">
|
||||
<h3 id="orge9c02c6"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
</div>
|
||||
<div id="outline-container-orge36daa1" class="outline-4">
|
||||
<h4 id="orge36daa1"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org290ba81" class="outline-4">
|
||||
<h4 id="org290ba81"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="orge464d0c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org458c92f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3375,10 +3375,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org081a71c" class="outline-4">
|
||||
<h4 id="org081a71c"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgfe052c3" class="outline-4">
|
||||
<h4 id="orgfe052c3"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="orgac7836b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge8a4499" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3536,8 +3536,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf0a60cd" class="outline-4">
|
||||
<h4 id="orgf0a60cd"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orgc9a8668" class="outline-4">
|
||||
<h4 id="orgc9a8668"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_value_doc</span> (
|
||||
@ -3586,14 +3586,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2305401" class="outline-3">
|
||||
<h3 id="org2305401"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org8e0ab5d" class="outline-3">
|
||||
<h3 id="org8e0ab5d"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-5-2">
|
||||
</div>
|
||||
<div id="outline-container-orgfcd607b" class="outline-4">
|
||||
<h4 id="orgfcd607b"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org69dd058" class="outline-4">
|
||||
<h4 id="org69dd058"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org3bf4a73" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf755770" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3858,10 +3858,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6eb9707" class="outline-4">
|
||||
<h4 id="org6eb9707"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-org64f2251" class="outline-4">
|
||||
<h4 id="org64f2251"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org61d99a5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc806782" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4020,8 +4020,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org54a9039" class="outline-4">
|
||||
<h4 id="org54a9039"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org62c7ecd" class="outline-4">
|
||||
<h4 id="org62c7ecd"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span> (
|
||||
@ -4073,7 +4073,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-05-10 Tue 17:27</p>
|
||||
<p class="date">Created: 2022-05-20 Fri 21:22</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
150
qmckl_blas.html
150
qmckl_blas.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-05-10 Tue 17:26 -->
|
||||
<!-- 2022-05-20 Fri 21:22 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>BLAS functions</title>
|
||||
@ -333,48 +333,48 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org59b0dfb">-</a></li>
|
||||
<li><a href="#org970eb81">1. Data types</a>
|
||||
<li><a href="#orge32ac24">-</a></li>
|
||||
<li><a href="#org765e54a">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#orgaff7d3c">1.1. Vector</a></li>
|
||||
<li><a href="#org198b7e1">1.2. Matrix</a></li>
|
||||
<li><a href="#org616edbf">1.3. Tensor</a></li>
|
||||
<li><a href="#orgc024e3d">1.4. Reshaping</a>
|
||||
<li><a href="#orgb0f2a12">1.1. Vector</a></li>
|
||||
<li><a href="#orgbf89e85">1.2. Matrix</a></li>
|
||||
<li><a href="#orge4de99d">1.3. Tensor</a></li>
|
||||
<li><a href="#orgd75093a">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org662fa77">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgda97293">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org8551a93">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org619c774">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org9e0e233">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org663bb0f">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org1569c1a">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgdfaeb48">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org11b7dd4">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orge2fd748">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org68d94c4">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org75cd03a">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgeb2e2e8">1.5. Access macros</a></li>
|
||||
<li><a href="#orge375aa4">1.6. Set all elements</a>
|
||||
<li><a href="#org242d479">1.5. Access macros</a></li>
|
||||
<li><a href="#org86c84cd">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org1495634">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgaa9326a">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orga2dc930">1.6.3. Tensor</a></li>
|
||||
<li><a href="#orgbba05ec">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgff4f322">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orgbf46545">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org43c6932">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org6262562">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb22503a">2. Matrix operations</a>
|
||||
<li><a href="#org7b460b1">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#orgec308ae">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org71c396c">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org1e66772">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org6033ce1">2.4. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#orgd30922c">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org0f9e3af">2.2. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org56e885f">2.3. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org30cb32d">2.4. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org59b0dfb" class="outline-2">
|
||||
<h2 id="org59b0dfb">-</h2>
|
||||
<div class="outline-text-2" id="text-org59b0dfb">
|
||||
<div id="outline-container-orge32ac24" class="outline-2">
|
||||
<h2 id="orge32ac24">-</h2>
|
||||
<div class="outline-text-2" id="text-orge32ac24">
|
||||
<p>
|
||||
Basic linear algebra data types and operations are described in this file.
|
||||
The data types are private, so that HPC implementations can use
|
||||
@ -388,12 +388,12 @@ are not intended to be passed to external codes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org970eb81" class="outline-2">
|
||||
<h2 id="org970eb81"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org765e54a" class="outline-2">
|
||||
<h2 id="org765e54a"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgaff7d3c" class="outline-3">
|
||||
<h3 id="orgaff7d3c"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-orgb0f2a12" class="outline-3">
|
||||
<h3 id="orgb0f2a12"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -447,8 +447,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org198b7e1" class="outline-3">
|
||||
<h3 id="org198b7e1"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-orgbf89e85" class="outline-3">
|
||||
<h3 id="orgbf89e85"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -508,8 +508,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org616edbf" class="outline-3">
|
||||
<h3 id="org616edbf"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-orge4de99d" class="outline-3">
|
||||
<h3 id="orge4de99d"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -576,16 +576,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc024e3d" class="outline-3">
|
||||
<h3 id="orgc024e3d"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-orgd75093a" class="outline-3">
|
||||
<h3 id="orgd75093a"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Reshaping occurs in-place and the pointer to the data is copied.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org662fa77" class="outline-4">
|
||||
<h4 id="org662fa77"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org1569c1a" class="outline-4">
|
||||
<h4 id="org1569c1a"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -601,8 +601,8 @@ Reshapes a vector into a matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgda97293" class="outline-4">
|
||||
<h4 id="orgda97293"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-orgdfaeb48" class="outline-4">
|
||||
<h4 id="orgdfaeb48"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -618,8 +618,8 @@ Reshapes a vector into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8551a93" class="outline-4">
|
||||
<h4 id="org8551a93"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org11b7dd4" class="outline-4">
|
||||
<h4 id="org11b7dd4"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -633,8 +633,8 @@ Reshapes a matrix into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org619c774" class="outline-4">
|
||||
<h4 id="org619c774"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-orge2fd748" class="outline-4">
|
||||
<h4 id="orge2fd748"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -650,8 +650,8 @@ Reshapes a matrix into a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9e0e233" class="outline-4">
|
||||
<h4 id="org9e0e233"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org68d94c4" class="outline-4">
|
||||
<h4 id="org68d94c4"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-4-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -665,8 +665,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org663bb0f" class="outline-4">
|
||||
<h4 id="org663bb0f"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org75cd03a" class="outline-4">
|
||||
<h4 id="org75cd03a"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-4-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -683,8 +683,8 @@ Reshapes a tensor into a vector.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeb2e2e8" class="outline-3">
|
||||
<h3 id="orgeb2e2e8"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org242d479" class="outline-3">
|
||||
<h3 id="org242d479"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
Macros are provided to ease the access to vectors, matrices and
|
||||
@ -708,12 +708,12 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge375aa4" class="outline-3">
|
||||
<h3 id="orge375aa4"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org86c84cd" class="outline-3">
|
||||
<h3 id="org86c84cd"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div class="outline-text-3" id="text-1-6">
|
||||
</div>
|
||||
<div id="outline-container-org1495634" class="outline-4">
|
||||
<h4 id="org1495634"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-orgbba05ec" class="outline-4">
|
||||
<h4 id="orgbba05ec"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -723,8 +723,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaa9326a" class="outline-4">
|
||||
<h4 id="orgaa9326a"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-orgff4f322" class="outline-4">
|
||||
<h4 id="orgff4f322"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-6-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -734,8 +734,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga2dc930" class="outline-4">
|
||||
<h4 id="orga2dc930"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-orgbf46545" class="outline-4">
|
||||
<h4 id="orgbf46545"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-6-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -746,8 +746,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org43c6932" class="outline-3">
|
||||
<h3 id="org43c6932"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org6262562" class="outline-3">
|
||||
<h3 id="org6262562"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div class="outline-text-3" id="text-1-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -830,12 +830,12 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb22503a" class="outline-2">
|
||||
<h2 id="orgb22503a"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org7b460b1" class="outline-2">
|
||||
<h2 id="org7b460b1"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgec308ae" class="outline-3">
|
||||
<h3 id="orgec308ae"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-orgd30922c" class="outline-3">
|
||||
<h3 id="orgd30922c"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Matrix multiplication with a BLAS interface:
|
||||
@ -847,7 +847,7 @@ Matrix multiplication with a BLAS interface:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org94103a6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge893eba" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1006,8 +1006,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org71c396c" class="outline-3">
|
||||
<h3 id="org71c396c"><span class="section-number-3">2.2</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org0f9e3af" class="outline-3">
|
||||
<h3 id="org0f9e3af"><span class="section-number-3">2.2</span> <code>qmckl_matmul</code></h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
@ -1019,7 +1019,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orgc74e98d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga61cafa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1113,8 +1113,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e66772" class="outline-3">
|
||||
<h3 id="org1e66772"><span class="section-number-3">2.3</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org56e885f" class="outline-3">
|
||||
<h3 id="org56e885f"><span class="section-number-3">2.3</span> <code>qmckl_adjugate</code></h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
Given a matrix \(\mathbf{A}\), the adjugate matrix
|
||||
@ -1132,7 +1132,7 @@ of \(\mathbf{A}\).
|
||||
See also: <a href="https://en.wikipedia.org/wiki/Adjugate_matrix">https://en.wikipedia.org/wiki/Adjugate_matrix</a>
|
||||
</p>
|
||||
|
||||
<table id="org699b22a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5e1010b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1328,8 +1328,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6033ce1" class="outline-3">
|
||||
<h3 id="org6033ce1"><span class="section-number-3">2.4</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org30cb32d" class="outline-3">
|
||||
<h3 id="org30cb32d"><span class="section-number-3">2.4</span> <code>qmckl_transpose</code></h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -1392,7 +1392,7 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-05-10 Tue 17:26</p>
|
||||
<p class="date">Created: 2022-05-20 Fri 21:22</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-05-10 Tue 17:26 -->
|
||||
<!-- 2022-05-20 Fri 21:22 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Context</title>
|
||||
@ -311,21 +311,21 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org6523976">1. Context handling</a>
|
||||
<li><a href="#org47409c8">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orgf1e5341">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb0f6d2d">1.2. Creation</a></li>
|
||||
<li><a href="#org6612844">1.3. Locking</a></li>
|
||||
<li><a href="#org3c9ac86">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orga82b8f7">1.5. Destroy</a></li>
|
||||
<li><a href="#org6e884a2">1.1. Data structure</a></li>
|
||||
<li><a href="#orgacef189">1.2. Creation</a></li>
|
||||
<li><a href="#org732e6c6">1.3. Locking</a></li>
|
||||
<li><a href="#org01e60c7">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org64f0a44">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6523976" class="outline-2">
|
||||
<h2 id="org6523976"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org47409c8" class="outline-2">
|
||||
<h2 id="org47409c8"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The context variable is a handle for the state of the library,
|
||||
@ -338,7 +338,7 @@ A value of <code>QMCKL_NULL_CONTEXT</code> for the context is equivalent to a
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orgf9b9723"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int64_t</span> <span style="color: #228b22;">qmckl_context</span> ;
|
||||
<pre class="src src-c" id="org06132f1"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int64_t</span> <span style="color: #228b22;">qmckl_context</span> ;
|
||||
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">QMCKL_NULL_CONTEXT</span> (qmckl_context) 0
|
||||
</pre>
|
||||
</div>
|
||||
@ -356,8 +356,8 @@ and <code>ctx</code> is a <code>qmckl_context_struct*</code> pointer.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf1e5341" class="outline-3">
|
||||
<h3 id="orgf1e5341"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org6e884a2" class="outline-3">
|
||||
<h3 id="org6e884a2"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
A tag is used internally to check if the memory domain pointed
|
||||
@ -385,7 +385,7 @@ to be recomputed. The date is incremented when the context is touched.
|
||||
|
||||
<p>
|
||||
When a new element is added to the context, the functions
|
||||
<a href="#orgb0f6d2d"><code>qmckl_context_create</code></a> <a href="#orga82b8f7"><code>qmckl_context_destroy</code></a> and <a href="#org3c9ac86"><code>qmckl_context_copy</code></a>
|
||||
<a href="#orgacef189"><code>qmckl_context_create</code></a> <a href="#org64f0a44"><code>qmckl_context_destroy</code></a> and <a href="#org01e60c7"><code>qmckl_context_copy</code></a>
|
||||
should be updated in order to make deep copies.
|
||||
</p>
|
||||
|
||||
@ -406,8 +406,8 @@ This has the effect to increment the date of the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb0f6d2d" class="outline-3">
|
||||
<h3 id="orgb0f6d2d"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orgacef189" class="outline-3">
|
||||
<h3 id="orgacef189"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
@ -424,8 +424,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org6612844" class="outline-3">
|
||||
<h3 id="org6612844"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org732e6c6" class="outline-3">
|
||||
<h3 id="org732e6c6"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
For thread safety, the context may be locked/unlocked. The lock is
|
||||
@ -441,8 +441,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org3c9ac86" class="outline-3">
|
||||
<h3 id="org3c9ac86"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org01e60c7" class="outline-3">
|
||||
<h3 id="org01e60c7"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
<code>qmckl_context_copy</code> makes a deep copy of a context. It returns
|
||||
@ -450,8 +450,8 @@ number of times the thread has locked it is saved in the
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orga82b8f7" class="outline-3">
|
||||
<h3 id="orga82b8f7"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org64f0a44" class="outline-3">
|
||||
<h3 id="org64f0a44"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||
@ -469,7 +469,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-05-10 Tue 17:26</p>
|
||||
<p class="date">Created: 2022-05-20 Fri 21:22</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-05-10 Tue 17:26 -->
|
||||
<!-- 2022-05-20 Fri 21:22 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Slater Determinant</title>
|
||||
@ -311,32 +311,32 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgb616682">1. Context</a>
|
||||
<li><a href="#org2eb7110">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org76f9942">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb1b7fe7">1.2. Access functions</a></li>
|
||||
<li><a href="#org8ede9de">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org29a0fa6">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orge59f921">1.5. Test</a></li>
|
||||
<li><a href="#org82e0752">1.1. Data structure</a></li>
|
||||
<li><a href="#orgcdb84dd">1.2. Access functions</a></li>
|
||||
<li><a href="#org6cf5aa8">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org3276d35">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org1f20333">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org628e4a0">2. Computation</a>
|
||||
<li><a href="#orgdbf1282">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org2fb598e">2.1. Determinant matrix</a>
|
||||
<li><a href="#org861b614">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgb4e50de">2.1.1. Get</a></li>
|
||||
<li><a href="#orge29b411">2.1.2. Provide</a></li>
|
||||
<li><a href="#org83d9e57">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org5719be7">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgabee154">2.1.5. Test</a></li>
|
||||
<li><a href="#orga161949">2.1.1. Get</a></li>
|
||||
<li><a href="#orge66c7b7">2.1.2. Provide</a></li>
|
||||
<li><a href="#org9e64836">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org31b43dd">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org8b62b91">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2c76dbc">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org3b923b0">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org872da4d">2.2.1. Get</a></li>
|
||||
<li><a href="#org8e2fe3e">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgdb69a97">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org5014157">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#orgbae46f5">2.2.1. Get</a></li>
|
||||
<li><a href="#org1f5b27e">2.2.2. Provide</a></li>
|
||||
<li><a href="#org5d10dc6">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org17f6def">2.2.4. Compute beta</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -345,8 +345,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb616682" class="outline-2">
|
||||
<h2 id="orgb616682"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org2eb7110" class="outline-2">
|
||||
<h2 id="org2eb7110"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -528,8 +528,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org76f9942" class="outline-3">
|
||||
<h3 id="org76f9942"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org82e0752" class="outline-3">
|
||||
<h3 id="org82e0752"><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_determinant_struct</span> {
|
||||
@ -598,8 +598,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb1b7fe7" class="outline-3">
|
||||
<h3 id="orgb1b7fe7"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgcdb84dd" class="outline-3">
|
||||
<h3 id="orgcdb84dd"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data for the slater determinants have been provided, the following
|
||||
@ -613,8 +613,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8ede9de" class="outline-3">
|
||||
<h3 id="org8ede9de"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org6cf5aa8" class="outline-3">
|
||||
<h3 id="org6cf5aa8"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -638,24 +638,24 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org29a0fa6" class="outline-3">
|
||||
<h3 id="org29a0fa6"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org3276d35" class="outline-3">
|
||||
<h3 id="org3276d35"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-orge59f921" class="outline-3">
|
||||
<h3 id="orge59f921"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org1f20333" class="outline-3">
|
||||
<h3 id="org1f20333"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org628e4a0" class="outline-2">
|
||||
<h2 id="org628e4a0"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgdbf1282" class="outline-2">
|
||||
<h2 id="orgdbf1282"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org2fb598e" class="outline-3">
|
||||
<h3 id="org2fb598e"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org861b614" class="outline-3">
|
||||
<h3 id="org861b614"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb4e50de" class="outline-4">
|
||||
<h4 id="orgb4e50de"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orga161949" class="outline-4">
|
||||
<h4 id="orga161949"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_vgl_alpha</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;">det_vgl_alpha</span>);
|
||||
@ -665,14 +665,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge29b411" class="outline-4">
|
||||
<h4 id="orge29b411"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orge66c7b7" class="outline-4">
|
||||
<h4 id="orge66c7b7"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org83d9e57" class="outline-4">
|
||||
<h4 id="org83d9e57"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org9e64836" class="outline-4">
|
||||
<h4 id="org9e64836"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgba818e5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org076d2fd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -846,10 +846,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5719be7" class="outline-4">
|
||||
<h4 id="org5719be7"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org31b43dd" class="outline-4">
|
||||
<h4 id="org31b43dd"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org9908e5b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge1c14f8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1023,18 +1023,18 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgabee154" class="outline-4">
|
||||
<h4 id="orgabee154"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org8b62b91" class="outline-4">
|
||||
<h4 id="org8b62b91"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c76dbc" class="outline-3">
|
||||
<h3 id="org2c76dbc"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org3b923b0" class="outline-3">
|
||||
<h3 id="org3b923b0"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org872da4d" class="outline-4">
|
||||
<h4 id="org872da4d"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgbae46f5" class="outline-4">
|
||||
<h4 id="orgbae46f5"><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_det_inv_matrix_alpha</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;">det_inv_matrix_alpha</span>);
|
||||
@ -1048,14 +1048,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8e2fe3e" class="outline-4">
|
||||
<h4 id="org8e2fe3e"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org1f5b27e" class="outline-4">
|
||||
<h4 id="org1f5b27e"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdb69a97" class="outline-4">
|
||||
<h4 id="orgdb69a97"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org5d10dc6" class="outline-4">
|
||||
<h4 id="org5d10dc6"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org18c4286" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org57e1608" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1217,10 +1217,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5014157" class="outline-4">
|
||||
<h4 id="org5014157"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org17f6def" class="outline-4">
|
||||
<h4 id="org17f6def"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orgeae8dd1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7c24971" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1387,7 +1387,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-05-10 Tue 17:26</p>
|
||||
<p class="date">Created: 2022-05-20 Fri 21:22</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-05-10 Tue 17:27 -->
|
||||
<!-- 2022-05-20 Fri 21:22 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Inter-particle distances</title>
|
||||
@ -333,54 +333,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orge80f815">1. Squared distance</a>
|
||||
<li><a href="#org53dbcd5">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgc0bcedf">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org5063116">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org727085f">1.1.1. Performance</a></li>
|
||||
<li><a href="#org68ca21c">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfdb39f6">2. Distance</a>
|
||||
<li><a href="#org88ee538">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org5e7a16d">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org693e51a">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org4734fad">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org81ac126">2.1.2. C header</a></li>
|
||||
<li><a href="#org9095e38">2.1.3. Source</a></li>
|
||||
<li><a href="#orgc4eace0">2.1.4. Performance</a></li>
|
||||
<li><a href="#org1bb7497">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgcaaf6eb">2.1.2. C header</a></li>
|
||||
<li><a href="#org0679172">2.1.3. Source</a></li>
|
||||
<li><a href="#org97bee12">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org32cdedf">3. Rescaled Distance</a>
|
||||
<li><a href="#orgb3a37fe">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org8e952c7">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#orge179f08">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org8693004">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org0437974">3.1.2. C header</a></li>
|
||||
<li><a href="#orgf178284">3.1.3. Source</a></li>
|
||||
<li><a href="#org376bd68">3.1.4. Performance</a></li>
|
||||
<li><a href="#org1d4cd48">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org24095a2">3.1.2. C header</a></li>
|
||||
<li><a href="#org8d1d534">3.1.3. Source</a></li>
|
||||
<li><a href="#org58803de">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2dc0e8a">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org1c31aba">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgd9c4b86">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#org69e0448">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge80f815" class="outline-2">
|
||||
<h2 id="orge80f815"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org53dbcd5" class="outline-2">
|
||||
<h2 id="org53dbcd5"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgc0bcedf" class="outline-3">
|
||||
<h3 id="orgc0bcedf"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org5063116" class="outline-3">
|
||||
<h3 id="org5063116"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
<code>qmckl_distance_sq</code> computes the matrix of the squared distances
|
||||
@ -393,7 +393,7 @@ between all pairs of points in two sets, one point within each set:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orga6b926d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7ca99de" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -659,8 +659,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org727085f" class="outline-4">
|
||||
<h4 id="org727085f"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org68ca21c" class="outline-4">
|
||||
<h4 id="org68ca21c"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-1-1-1">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are
|
||||
@ -670,12 +670,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgfdb39f6" class="outline-2">
|
||||
<h2 id="orgfdb39f6"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org88ee538" class="outline-2">
|
||||
<h2 id="org88ee538"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org5e7a16d" class="outline-3">
|
||||
<h3 id="org5e7a16d"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org693e51a" class="outline-3">
|
||||
<h3 id="org693e51a"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
<code>qmckl_distance</code> computes the matrix of the distances between all
|
||||
@ -693,7 +693,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org16f43af" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga031962" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -794,8 +794,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4734fad" class="outline-4">
|
||||
<h4 id="org4734fad"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org1bb7497" class="outline-4">
|
||||
<h4 id="org1bb7497"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -813,8 +813,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org81ac126" class="outline-4">
|
||||
<h4 id="org81ac126"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgcaaf6eb" class="outline-4">
|
||||
<h4 id="orgcaaf6eb"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
|
||||
@ -834,8 +834,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9095e38" class="outline-4">
|
||||
<h4 id="org9095e38"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org0679172" class="outline-4">
|
||||
<h4 id="org0679172"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -1002,8 +1002,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc4eace0" class="outline-4">
|
||||
<h4 id="orgc4eace0"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org97bee12" class="outline-4">
|
||||
<h4 id="org97bee12"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1013,12 +1013,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org32cdedf" class="outline-2">
|
||||
<h2 id="org32cdedf"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-orgb3a37fe" class="outline-2">
|
||||
<h2 id="orgb3a37fe"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org8e952c7" class="outline-3">
|
||||
<h3 id="org8e952c7"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-orge179f08" class="outline-3">
|
||||
<h3 id="orge179f08"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled</code> computes the matrix of the rescaled distances between all
|
||||
@ -1036,7 +1036,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org8faceba" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2aa0bfa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1144,8 +1144,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8693004" class="outline-4">
|
||||
<h4 id="org8693004"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org1d4cd48" class="outline-4">
|
||||
<h4 id="org1d4cd48"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1163,8 +1163,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0437974" class="outline-4">
|
||||
<h4 id="org0437974"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org24095a2" class="outline-4">
|
||||
<h4 id="org24095a2"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span> (
|
||||
@ -1185,8 +1185,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf178284" class="outline-4">
|
||||
<h4 id="orgf178284"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org8d1d534" class="outline-4">
|
||||
<h4 id="org8d1d534"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_rescaled_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -1356,8 +1356,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org376bd68" class="outline-4">
|
||||
<h4 id="org376bd68"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org58803de" class="outline-4">
|
||||
<h4 id="org58803de"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1366,12 +1366,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org2dc0e8a" class="outline-2">
|
||||
<h2 id="org2dc0e8a"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org1c31aba" class="outline-2">
|
||||
<h2 id="org1c31aba"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgd9c4b86" class="outline-3">
|
||||
<h3 id="orgd9c4b86"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-org69e0448" class="outline-3">
|
||||
<h3 id="org69e0448"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled_deriv_e</code> computes the matrix of the gradient and laplacian of the
|
||||
@ -1438,7 +1438,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="orgd0cf41d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org94013ef" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1776,7 +1776,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-05-10 Tue 17:27</p>
|
||||
<p class="date">Created: 2022-05-20 Fri 21:22</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-05-10 Tue 17:27 -->
|
||||
<!-- 2022-05-20 Fri 21:22 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
@ -333,88 +333,88 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgda03a43">1. Context</a>
|
||||
<li><a href="#orgb9897e1">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org957ebd6">1.1. Data structure</a></li>
|
||||
<li><a href="#orgcd3afd4">1.2. Access functions</a>
|
||||
<li><a href="#org075a503">1.1. Data structure</a></li>
|
||||
<li><a href="#org052e126">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgdfff43f">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#orgc76926f">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org4383fcd">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org4b60aac">1.2.4. Electron coordinates</a></li>
|
||||
<li><a href="#orgd656e2b">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org545dff4">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org0ddec5d">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#orgbe22a61">1.2.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdbc1591">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org5918459">1.4. Test</a></li>
|
||||
<li><a href="#orgde8a3f1">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org66baa8b">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org87484aa">2. Computation</a>
|
||||
<li><a href="#org2d62b0b">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org9a9428b">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org654513b">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org8d6b019">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd072fd0">2.1.2. Compute</a></li>
|
||||
<li><a href="#orga594cec">2.1.3. Test</a></li>
|
||||
<li><a href="#orgf49eba8">2.1.1. Get</a></li>
|
||||
<li><a href="#org7631f9d">2.1.2. Compute</a></li>
|
||||
<li><a href="#org2a3deba">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb5231a5">2.2. Electron-electron rescaled distances</a>
|
||||
<li><a href="#orge7ec737">2.2. Electron-electron rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgd3bc07f">2.2.1. Get</a></li>
|
||||
<li><a href="#org982ef8a">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgb509ed5">2.2.3. Test</a></li>
|
||||
<li><a href="#orgd3fe9b8">2.2.1. Get</a></li>
|
||||
<li><a href="#org65c71b4">2.2.2. Compute</a></li>
|
||||
<li><a href="#org8f7f815">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9546b06">2.3. Electron-electron rescaled distance gradients and Laplacian with respect to electron coords</a>
|
||||
<li><a href="#orgb2a4aa5">2.3. Electron-electron rescaled distance gradients and Laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#orgd509c30">2.3.1. Get</a></li>
|
||||
<li><a href="#org9aafc56">2.3.2. Compute</a></li>
|
||||
<li><a href="#org06d49cc">2.3.3. Test</a></li>
|
||||
<li><a href="#org5468083">2.3.1. Get</a></li>
|
||||
<li><a href="#orgefaacac">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgb5fbcba">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3aba56a">2.4. Electron-electron potential</a>
|
||||
<li><a href="#orge05eeee">2.4. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org1a7d0f6">2.4.1. Get</a></li>
|
||||
<li><a href="#org2eedcb8">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgc803aca">2.4.3. Test</a></li>
|
||||
<li><a href="#org9203e74">2.4.1. Get</a></li>
|
||||
<li><a href="#org4d15d17">2.4.2. Compute</a></li>
|
||||
<li><a href="#org0217dc5">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0137d50">2.5. Electron-nucleus distances</a>
|
||||
<li><a href="#orge5d0f8c">2.5. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org833c205">2.5.1. Get</a></li>
|
||||
<li><a href="#orgf83b8b2">2.5.2. Compute</a></li>
|
||||
<li><a href="#org6f55f1b">2.5.3. Test</a></li>
|
||||
<li><a href="#org4de64fa">2.5.1. Get</a></li>
|
||||
<li><a href="#org04f9e59">2.5.2. Compute</a></li>
|
||||
<li><a href="#org258ad17">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2eea86a">2.6. Electron-nucleus rescaled distances</a>
|
||||
<li><a href="#org4e0518f">2.6. Electron-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org2ecb9b6">2.6.1. Get</a></li>
|
||||
<li><a href="#org60a7484">2.6.2. Compute</a></li>
|
||||
<li><a href="#org370d509">2.6.3. Test</a></li>
|
||||
<li><a href="#org152065c">2.6.1. Get</a></li>
|
||||
<li><a href="#orgc166b95">2.6.2. Compute</a></li>
|
||||
<li><a href="#orgdec2900">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga71d3b3">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#orgf411d1c">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#orgd4f34ed">2.7.1. Get</a></li>
|
||||
<li><a href="#orgad425d7">2.7.2. Compute</a></li>
|
||||
<li><a href="#org1c0f74d">2.7.3. Test</a></li>
|
||||
<li><a href="#org4306079">2.7.1. Get</a></li>
|
||||
<li><a href="#orgfd697dc">2.7.2. Compute</a></li>
|
||||
<li><a href="#orgb56c808">2.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaefaa56">2.8. Electron-nucleus potential</a>
|
||||
<li><a href="#org25a32f3">2.8. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org87b55c4">2.8.1. Get</a></li>
|
||||
<li><a href="#orgbed050a">2.8.2. Compute</a></li>
|
||||
<li><a href="#orgfee9999">2.8.3. Test</a></li>
|
||||
<li><a href="#org4c03d44">2.8.1. Get</a></li>
|
||||
<li><a href="#org716b252">2.8.2. Compute</a></li>
|
||||
<li><a href="#org083b4b6">2.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgea98040">2.9. Generate initial coordinates</a></li>
|
||||
<li><a href="#org4a93d2a">2.9. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgda03a43" class="outline-2">
|
||||
<h2 id="orgda03a43"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgb9897e1" class="outline-2">
|
||||
<h2 id="orgb9897e1"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -627,8 +627,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org957ebd6" class="outline-3">
|
||||
<h3 id="org957ebd6"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org075a503" class="outline-3">
|
||||
<h3 id="org075a503"><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_electron_struct</span> {
|
||||
@ -707,8 +707,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcd3afd4" class="outline-3">
|
||||
<h3 id="orgcd3afd4"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org052e126" class="outline-3">
|
||||
<h3 id="org052e126"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
||||
@ -720,12 +720,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdfff43f" class="outline-4">
|
||||
<h4 id="orgdfff43f"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-orgd656e2b" class="outline-4">
|
||||
<h4 id="orgd656e2b"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc76926f" class="outline-4">
|
||||
<h4 id="orgc76926f"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org545dff4" class="outline-4">
|
||||
<h4 id="org545dff4"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div class="outline-text-4" id="text-1-2-2">
|
||||
<p>
|
||||
A walker is a set of electron coordinates that are arguments of
|
||||
@ -734,12 +734,12 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4383fcd" class="outline-4">
|
||||
<h4 id="org4383fcd"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
<div id="outline-container-org0ddec5d" class="outline-4">
|
||||
<h4 id="org0ddec5d"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4b60aac" class="outline-4">
|
||||
<h4 id="org4b60aac"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div id="outline-container-orgbe22a61" class="outline-4">
|
||||
<h4 id="orgbe22a61"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-2-4">
|
||||
<p>
|
||||
Returns the current electron coordinates. The pointer is assumed
|
||||
@ -789,8 +789,8 @@ returning the current points.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdbc1591" class="outline-3">
|
||||
<h3 id="orgdbc1591"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgde8a3f1" class="outline-3">
|
||||
<h3 id="orgde8a3f1"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the data relative to the electrons in the context, the
|
||||
@ -884,8 +884,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5918459" class="outline-3">
|
||||
<h3 id="org5918459"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org66baa8b" class="outline-3">
|
||||
<h3 id="org66baa8b"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -992,8 +992,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org87484aa" class="outline-2">
|
||||
<h2 id="org87484aa"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org2d62b0b" class="outline-2">
|
||||
<h2 id="org2d62b0b"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -1006,12 +1006,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9a9428b" class="outline-3">
|
||||
<h3 id="org9a9428b"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org654513b" class="outline-3">
|
||||
<h3 id="org654513b"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
<div id="outline-container-org8d6b019" class="outline-4">
|
||||
<h4 id="org8d6b019"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgf49eba8" class="outline-4">
|
||||
<h4 id="orgf49eba8"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance</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;">distance</span>);
|
||||
@ -1020,10 +1020,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd072fd0" class="outline-4">
|
||||
<h4 id="orgd072fd0"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org7631f9d" class="outline-4">
|
||||
<h4 id="org7631f9d"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orga2d645e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcb5317d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1128,8 +1128,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga594cec" class="outline-4">
|
||||
<h4 id="orga594cec"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org2a3deba" class="outline-4">
|
||||
<h4 id="org2a3deba"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1163,8 +1163,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb5231a5" class="outline-3">
|
||||
<h3 id="orgb5231a5"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div id="outline-container-orge7ec737" class="outline-3">
|
||||
<h3 id="orge7ec737"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
<code>ee_distance_rescaled</code> stores the matrix of the rescaled distances between all
|
||||
@ -1182,8 +1182,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd3bc07f" class="outline-4">
|
||||
<h4 id="orgd3bc07f"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgd3fe9b8" class="outline-4">
|
||||
<h4 id="orgd3fe9b8"><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_electron_ee_distance_rescaled</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;">distance_rescaled</span>);
|
||||
@ -1192,10 +1192,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org982ef8a" class="outline-4">
|
||||
<h4 id="org982ef8a"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org65c71b4" class="outline-4">
|
||||
<h4 id="org65c71b4"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgc97548f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org294d088" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1308,8 +1308,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb509ed5" class="outline-4">
|
||||
<h4 id="orgb509ed5"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org8f7f815" class="outline-4">
|
||||
<h4 id="org8f7f815"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1343,8 +1343,8 @@ rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance_rescaled);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9546b06" class="outline-3">
|
||||
<h3 id="org9546b06"><span class="section-number-3">2.3</span> Electron-electron rescaled distance gradients and Laplacian with respect to electron coords</h3>
|
||||
<div id="outline-container-orgb2a4aa5" class="outline-3">
|
||||
<h3 id="orgb2a4aa5"><span class="section-number-3">2.3</span> Electron-electron rescaled distance gradients and Laplacian with respect to electron coords</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
@ -1356,8 +1356,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd509c30" class="outline-4">
|
||||
<h4 id="orgd509c30"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org5468083" class="outline-4">
|
||||
<h4 id="org5468083"><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_electron_ee_distance_rescaled_deriv_e</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;">distance_rescaled_deriv_e</span>);
|
||||
@ -1366,10 +1366,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9aafc56" class="outline-4">
|
||||
<h4 id="org9aafc56"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgefaacac" class="outline-4">
|
||||
<h4 id="orgefaacac"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org6681761" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4bf39ff" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1482,8 +1482,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org06d49cc" class="outline-4">
|
||||
<h4 id="org06d49cc"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgb5fbcba" class="outline-4">
|
||||
<h4 id="orgb5fbcba"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1518,8 +1518,8 @@ rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescal
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3aba56a" class="outline-3">
|
||||
<h3 id="org3aba56a"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-orge05eeee" class="outline-3">
|
||||
<h3 id="orge05eeee"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
<code>ee_pot</code> calculates the <code>ee</code> potential energy.
|
||||
@ -1537,8 +1537,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1a7d0f6" class="outline-4">
|
||||
<h4 id="org1a7d0f6"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org9203e74" class="outline-4">
|
||||
<h4 id="org9203e74"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_potential</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;">ee_pot</span>);
|
||||
@ -1547,10 +1547,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2eedcb8" class="outline-4">
|
||||
<h4 id="org2eedcb8"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org4d15d17" class="outline-4">
|
||||
<h4 id="org4d15d17"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org0034ecd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org87c0eb3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1666,8 +1666,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc803aca" class="outline-4">
|
||||
<h4 id="orgc803aca"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org0217dc5" class="outline-4">
|
||||
<h4 id="org0217dc5"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_pot</span>[walk_num];
|
||||
@ -1679,12 +1679,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0137d50" class="outline-3">
|
||||
<h3 id="org0137d50"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-orge5d0f8c" class="outline-3">
|
||||
<h3 id="orge5d0f8c"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
</div>
|
||||
<div id="outline-container-org833c205" class="outline-4">
|
||||
<h4 id="org833c205"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-org4de64fa" class="outline-4">
|
||||
<h4 id="org4de64fa"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>);
|
||||
@ -1693,10 +1693,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf83b8b2" class="outline-4">
|
||||
<h4 id="orgf83b8b2"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-org04f9e59" class="outline-4">
|
||||
<h4 id="org04f9e59"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="org9048a2a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7017c23" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1821,8 +1821,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6f55f1b" class="outline-4">
|
||||
<h4 id="org6f55f1b"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-org258ad17" class="outline-4">
|
||||
<h4 id="org258ad17"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-5-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -1870,8 +1870,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2eea86a" class="outline-3">
|
||||
<h3 id="org2eea86a"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org4e0518f" class="outline-3">
|
||||
<h3 id="org4e0518f"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
<code>en_distance_rescaled</code> stores the matrix of the rescaled distances between
|
||||
@ -1889,8 +1889,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2ecb9b6" class="outline-4">
|
||||
<h4 id="org2ecb9b6"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-org152065c" class="outline-4">
|
||||
<h4 id="org152065c"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance_rescaled</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance_rescaled</span>);
|
||||
@ -1900,10 +1900,10 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org60a7484" class="outline-4">
|
||||
<h4 id="org60a7484"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-orgc166b95" class="outline-4">
|
||||
<h4 id="orgc166b95"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="org786dc22" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2b20444" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2043,8 +2043,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org370d509" class="outline-4">
|
||||
<h4 id="org370d509"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-orgdec2900" class="outline-4">
|
||||
<h4 id="orgdec2900"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-6-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -2092,8 +2092,8 @@ rc = qmckl_get_electron_en_distance_rescaled(context, &(en_distance_rescaled
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga71d3b3" class="outline-3">
|
||||
<h3 id="orga71d3b3"><span class="section-number-3">2.7</span> Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div id="outline-container-orgf411d1c" class="outline-3">
|
||||
<h3 id="orgf411d1c"><span class="section-number-3">2.7</span> Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div class="outline-text-3" id="text-2-7">
|
||||
<p>
|
||||
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
@ -2105,8 +2105,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd4f34ed" class="outline-4">
|
||||
<h4 id="orgd4f34ed"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-org4306079" class="outline-4">
|
||||
<h4 id="org4306079"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-7-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance_rescaled_deriv_e</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance_rescaled_deriv_e</span>);
|
||||
@ -2115,10 +2115,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad425d7" class="outline-4">
|
||||
<h4 id="orgad425d7"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-orgfd697dc" class="outline-4">
|
||||
<h4 id="orgfd697dc"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="orgf0d7335" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4c27ca1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2259,8 +2259,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1c0f74d" class="outline-4">
|
||||
<h4 id="org1c0f74d"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-orgb56c808" class="outline-4">
|
||||
<h4 id="orgb56c808"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-7-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -2312,8 +2312,8 @@ rc = qmckl_get_electron_en_distance_rescaled_deriv_e(context, &(en_distance_
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaefaa56" class="outline-3">
|
||||
<h3 id="orgaefaa56"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org25a32f3" class="outline-3">
|
||||
<h3 id="org25a32f3"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div class="outline-text-3" id="text-2-8">
|
||||
<p>
|
||||
<code>en_potential</code> stores the <code>en</code> potential energy
|
||||
@ -2331,8 +2331,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org87b55c4" class="outline-4">
|
||||
<h4 id="org87b55c4"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-org4c03d44" class="outline-4">
|
||||
<h4 id="org4c03d44"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-8-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_potential</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;">en_pot</span>);
|
||||
@ -2341,10 +2341,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbed050a" class="outline-4">
|
||||
<h4 id="orgbed050a"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org716b252" class="outline-4">
|
||||
<h4 id="org716b252"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="orge037ca7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga2cfed5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2478,8 +2478,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfee9999" class="outline-4">
|
||||
<h4 id="orgfee9999"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-org083b4b6" class="outline-4">
|
||||
<h4 id="org083b4b6"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-8-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_pot</span>[walk_num];
|
||||
@ -2492,14 +2492,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgea98040" class="outline-3">
|
||||
<h3 id="orgea98040"><span class="section-number-3">2.9</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org4a93d2a" class="outline-3">
|
||||
<h3 id="org4a93d2a"><span class="section-number-3">2.9</span> Generate initial coordinates</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-05-10 Tue 17:27</p>
|
||||
<p class="date">Created: 2022-05-20 Fri 21:22</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-05-10 Tue 17:27 -->
|
||||
<!-- 2022-05-20 Fri 21:22 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Error handling</title>
|
||||
@ -311,19 +311,19 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org669cd51">-</a></li>
|
||||
<li><a href="#orgfcbd17e">1. Decoding errors</a></li>
|
||||
<li><a href="#org10f1f40">2. Data structure in context</a></li>
|
||||
<li><a href="#org1346fe8">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org44b000f">4. Get the error</a></li>
|
||||
<li><a href="#org2b8e6f6">5. Failing</a></li>
|
||||
<li><a href="#org0e3a7f5">-</a></li>
|
||||
<li><a href="#org362b342">1. Decoding errors</a></li>
|
||||
<li><a href="#org0e7ffd2">2. Data structure in context</a></li>
|
||||
<li><a href="#org3164971">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org9c22f25">4. Get the error</a></li>
|
||||
<li><a href="#org67c8a9f">5. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org669cd51" class="outline-2">
|
||||
<h2 id="org669cd51">-</h2>
|
||||
<div class="outline-text-2" id="text-org669cd51">
|
||||
<div id="outline-container-org0e3a7f5" class="outline-2">
|
||||
<h2 id="org0e3a7f5">-</h2>
|
||||
<div class="outline-text-2" id="text-org0e3a7f5">
|
||||
<p>
|
||||
The library should never make the calling programs abort, nor
|
||||
perform any input/output operations. This decision has to be taken
|
||||
@ -334,7 +334,7 @@ by the developer of the code calling the library.
|
||||
All the functions return with an exit code, defined as
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org6615bcd"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
<pre class="src src-c" id="orgc7c2a0f"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -351,7 +351,7 @@ error code is returned to the program.
|
||||
Here is the complete list of exit codes.
|
||||
</p>
|
||||
|
||||
<table id="org9bfff23" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org68b6f4c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -553,8 +553,8 @@ string is assumed to be large enough to contain the error message
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfcbd17e" class="outline-2">
|
||||
<h2 id="orgfcbd17e"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org362b342" class="outline-2">
|
||||
<h2 id="org362b342"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
To decode the error messages, <code>qmckl_string_of_error</code> converts an
|
||||
@ -572,8 +572,8 @@ The text strings are extracted from the previous table.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org10f1f40" class="outline-2">
|
||||
<h2 id="org10f1f40"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org0e7ffd2" class="outline-2">
|
||||
<h2 id="org0e7ffd2"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The strings are declared internally with a maximum fixed size to avoid
|
||||
@ -596,8 +596,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1346fe8" class="outline-2">
|
||||
<h2 id="org1346fe8"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org3164971" class="outline-2">
|
||||
<h2 id="org3164971"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
The error is updated in the context using <code>qmckl_set_error</code>.
|
||||
@ -616,8 +616,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org44b000f" class="outline-2">
|
||||
<h2 id="org44b000f"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org9c22f25" class="outline-2">
|
||||
<h2 id="org9c22f25"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Upon error, the error type and message can be obtained from the
|
||||
@ -636,8 +636,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org2b8e6f6" class="outline-2">
|
||||
<h2 id="org2b8e6f6"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org67c8a9f" class="outline-2">
|
||||
<h2 id="org67c8a9f"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<p>
|
||||
To make a function fail, the <code>qmckl_failwith</code> function should be
|
||||
@ -676,7 +676,7 @@ For example, this function can be used as
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-05-10 Tue 17:27</p>
|
||||
<p class="date">Created: 2022-05-20 Fri 21:22</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-05-10 Tue 17:26 -->
|
||||
<!-- 2022-05-20 Fri 21:22 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Jastrow Factor</title>
|
||||
@ -333,105 +333,105 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org335a1d7">1. Introduction</a></li>
|
||||
<li><a href="#org659a246">2. Context</a>
|
||||
<li><a href="#orgfc12943">1. Introduction</a></li>
|
||||
<li><a href="#org29a929e">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgca4a457">2.1. Data structure</a></li>
|
||||
<li><a href="#org22338aa">2.2. Access functions</a></li>
|
||||
<li><a href="#orgc6b5bc1">2.3. Initialization functions</a></li>
|
||||
<li><a href="#org1dd0f2b">2.4. Test</a></li>
|
||||
<li><a href="#org2abcca0">2.1. Data structure</a></li>
|
||||
<li><a href="#org2574a8e">2.2. Access functions</a></li>
|
||||
<li><a href="#orgaf30242">2.3. Initialization functions</a></li>
|
||||
<li><a href="#orga9945b4">2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7eb9510">3. Computation</a>
|
||||
<li><a href="#org4039fa9">3. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org4089c76">3.1. Asymptotic component for \(J_{ee}\)</a>
|
||||
<li><a href="#orga3c4b3a">3.1. Asymptotic component for \(J_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org5564b61">3.1.1. Get</a></li>
|
||||
<li><a href="#orga54facb">3.1.2. Compute</a></li>
|
||||
<li><a href="#org2e7452b">3.1.3. Test</a></li>
|
||||
<li><a href="#orgf65d93b">3.1.1. Get</a></li>
|
||||
<li><a href="#org1e6d2fd">3.1.2. Compute</a></li>
|
||||
<li><a href="#org06c7387">3.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5ecaf54">3.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<li><a href="#org03144df">3.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org7a95fb4">3.2.1. Get</a></li>
|
||||
<li><a href="#orga03123d">3.2.2. Compute</a></li>
|
||||
<li><a href="#org8aeaf57">3.2.3. Test</a></li>
|
||||
<li><a href="#org1018d00">3.2.1. Get</a></li>
|
||||
<li><a href="#org9720828">3.2.2. Compute</a></li>
|
||||
<li><a href="#org973882a">3.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8f91085">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<li><a href="#org60fde18">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgda5bf52">3.3.1. Get</a></li>
|
||||
<li><a href="#orgfd0490c">3.3.2. Compute</a></li>
|
||||
<li><a href="#org9123bf0">3.3.3. Test</a></li>
|
||||
<li><a href="#org9f4e40f">3.3.1. Get</a></li>
|
||||
<li><a href="#orgba650b1">3.3.2. Compute</a></li>
|
||||
<li><a href="#org52b0fb1">3.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org95ef06a">3.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<li><a href="#org224eda3">3.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgb0c5fac">3.4.1. Get</a></li>
|
||||
<li><a href="#orga82e89d">3.4.2. Compute</a></li>
|
||||
<li><a href="#org3938b81">3.4.3. Test</a></li>
|
||||
<li><a href="#org8451e5a">3.4.1. Get</a></li>
|
||||
<li><a href="#orge1a14f7">3.4.2. Compute</a></li>
|
||||
<li><a href="#org5ab3c85">3.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3c1bc31">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<li><a href="#org7dd2977">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgccdf540">3.5.1. Get</a></li>
|
||||
<li><a href="#orgce4e19c">3.5.2. Compute</a></li>
|
||||
<li><a href="#orgff6f72d">3.5.3. Test</a></li>
|
||||
<li><a href="#orgd9481a5">3.5.1. Get</a></li>
|
||||
<li><a href="#orgded9aa3">3.5.2. Compute</a></li>
|
||||
<li><a href="#org3e9fb66">3.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6f45ff0">3.6. Electron-electron rescaled distances for each order</a>
|
||||
<li><a href="#orgb2cc4ce">3.6. Electron-electron rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#orgd1aee58">3.6.1. Get</a></li>
|
||||
<li><a href="#org879ff3e">3.6.2. Compute</a></li>
|
||||
<li><a href="#orgc42251c">3.6.3. Test</a></li>
|
||||
<li><a href="#org71e29d3">3.6.1. Get</a></li>
|
||||
<li><a href="#org7627e86">3.6.2. Compute</a></li>
|
||||
<li><a href="#org96ac45b">3.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org460bb06">3.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#orgeb23683">3.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgc5edac3">3.7.1. Get</a></li>
|
||||
<li><a href="#orge56c0bf">3.7.2. Compute</a></li>
|
||||
<li><a href="#orgde82bdd">3.7.3. Test</a></li>
|
||||
<li><a href="#org8ee8baf">3.7.1. Get</a></li>
|
||||
<li><a href="#orgce50e23">3.7.2. Compute</a></li>
|
||||
<li><a href="#orgcbef5dc">3.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org62b10cf">3.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<li><a href="#org184f6f5">3.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#orgdb7d075">3.8.1. Get</a></li>
|
||||
<li><a href="#orgab4ebe7">3.8.2. Compute</a></li>
|
||||
<li><a href="#org0fe5001">3.8.3. Test</a></li>
|
||||
<li><a href="#org7fd9c1f">3.8.1. Get</a></li>
|
||||
<li><a href="#org4ab1419">3.8.2. Compute</a></li>
|
||||
<li><a href="#org34759f3">3.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org330a868">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#org38ad112">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orge1462e0">3.9.1. Get</a></li>
|
||||
<li><a href="#org2f7a6d0">3.9.2. Compute</a></li>
|
||||
<li><a href="#org92bad98">3.9.3. Test</a></li>
|
||||
<li><a href="#org2dda58f">3.9.1. Get</a></li>
|
||||
<li><a href="#org0a1fa3a">3.9.2. Compute</a></li>
|
||||
<li><a href="#orgf7c6117">3.9.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org241f1df">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org344231f">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org06e4c6d">3.10.1. Get</a></li>
|
||||
<li><a href="#org65e9171">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#orgccde678">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#org1727c98">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org9234b05">3.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#org109f275">3.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#org20f5e42">3.10.7. Test</a></li>
|
||||
<li><a href="#orgcd06c9f">3.10.1. Get</a></li>
|
||||
<li><a href="#orgd38ea5c">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#org4bb9376">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#orga44d5b0">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org0719d02">3.10.5. Compute tmp<sub>c</sub></a></li>
|
||||
<li><a href="#orgb58b325">3.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||
<li><a href="#org44cc68a">3.10.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga4258e9">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org81c9c8d">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org155e7f0">3.11.1. Get</a></li>
|
||||
<li><a href="#org2d8429c">3.11.2. Compute naive</a></li>
|
||||
<li><a href="#org30c00fc">3.11.3. Compute</a></li>
|
||||
<li><a href="#org586c9ba">3.11.4. Test</a></li>
|
||||
<li><a href="#orgfc5685f">3.11.1. Get</a></li>
|
||||
<li><a href="#orgc91e2dc">3.11.2. Compute naive</a></li>
|
||||
<li><a href="#org57472c1">3.11.3. Compute</a></li>
|
||||
<li><a href="#org1c672f7">3.11.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfa0b1eb">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<li><a href="#org42cd414">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<ul>
|
||||
<li><a href="#org0374625">3.12.1. Get</a></li>
|
||||
<li><a href="#org718b35d">3.12.2. Compute Naive</a></li>
|
||||
<li><a href="#org9e492a1">3.12.3. Compute</a></li>
|
||||
<li><a href="#orgf44139e">3.12.4. Test</a></li>
|
||||
<li><a href="#org72130a7">3.12.1. Get</a></li>
|
||||
<li><a href="#org09a041b">3.12.2. Compute Naive</a></li>
|
||||
<li><a href="#org24bd98c">3.12.3. Compute</a></li>
|
||||
<li><a href="#org7e88892">3.12.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -440,8 +440,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org335a1d7" class="outline-2">
|
||||
<h2 id="org335a1d7"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-orgfc12943" class="outline-2">
|
||||
<h2 id="orgfc12943"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The Jastrow factor depends on the electronic (\(\mathbf{r}\)) and
|
||||
@ -522,14 +522,14 @@ The terms \(J_{\text{ee}}^\infty\) and \(J_{\text{eN}}^\infty\) are shifts to en
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org659a246" class="outline-2">
|
||||
<h2 id="org659a246"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org29a929e" class="outline-2">
|
||||
<h2 id="org29a929e"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
</p>
|
||||
|
||||
<table id="org7260440" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org586d72a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -833,8 +833,8 @@ computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgca4a457" class="outline-3">
|
||||
<h3 id="orgca4a457"><span class="section-number-3">2.1</span> Data structure</h3>
|
||||
<div id="outline-container-org2abcca0" class="outline-3">
|
||||
<h3 id="org2abcca0"><span class="section-number-3">2.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<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_jastrow_struct</span>{
|
||||
@ -925,8 +925,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org22338aa" class="outline-3">
|
||||
<h3 id="org22338aa"><span class="section-number-3">2.2</span> Access functions</h3>
|
||||
<div id="outline-container-org2574a8e" class="outline-3">
|
||||
<h3 id="org2574a8e"><span class="section-number-3">2.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Along with these core functions, calculation of the jastrow factor
|
||||
@ -946,8 +946,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc6b5bc1" class="outline-3">
|
||||
<h3 id="orgc6b5bc1"><span class="section-number-3">2.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgaf30242" class="outline-3">
|
||||
<h3 id="orgaf30242"><span class="section-number-3">2.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
To prepare for the Jastrow and its derivative, all the following functions need to be
|
||||
@ -972,8 +972,8 @@ are precontracted using BLAS LEVEL 3 operations for an optimal flop count.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1dd0f2b" class="outline-3">
|
||||
<h3 id="org1dd0f2b"><span class="section-number-3">2.4</span> Test</h3>
|
||||
<div id="outline-container-orga9945b4" class="outline-3">
|
||||
<h3 id="orga9945b4"><span class="section-number-3">2.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -1149,8 +1149,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7eb9510" class="outline-2">
|
||||
<h2 id="org7eb9510"><span class="section-number-2">3</span> Computation</h2>
|
||||
<div id="outline-container-org4039fa9" class="outline-2">
|
||||
<h2 id="org4039fa9"><span class="section-number-2">3</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -1163,8 +1163,8 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4089c76" class="outline-3">
|
||||
<h3 id="org4089c76"><span class="section-number-3">3.1</span> Asymptotic component for \(J_{ee}\)</h3>
|
||||
<div id="outline-container-orga3c4b3a" class="outline-3">
|
||||
<h3 id="orga3c4b3a"><span class="section-number-3">3.1</span> Asymptotic component for \(J_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
Calculate the asymptotic component <code>asymp_jasb</code> to be substracted from the final
|
||||
@ -1179,8 +1179,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5564b61" class="outline-4">
|
||||
<h4 id="org5564b61"><span class="section-number-4">3.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgf65d93b" class="outline-4">
|
||||
<h4 id="orgf65d93b"><span class="section-number-4">3.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1192,10 +1192,10 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga54facb" class="outline-4">
|
||||
<h4 id="orga54facb"><span class="section-number-4">3.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org1e6d2fd" class="outline-4">
|
||||
<h4 id="org1e6d2fd"><span class="section-number-4">3.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="orge728b37" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5c6f6fd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1331,8 +1331,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2e7452b" class="outline-4">
|
||||
<h4 id="org2e7452b"><span class="section-number-4">3.1.3</span> Test</h4>
|
||||
<div id="outline-container-org06c7387" class="outline-4">
|
||||
<h4 id="org06c7387"><span class="section-number-4">3.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1383,8 +1383,8 @@ rc = qmckl_get_jastrow_asymp_jasb(context, asymp_jasb,2);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ecaf54" class="outline-3">
|
||||
<h3 id="org5ecaf54"><span class="section-number-3">3.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div id="outline-container-org03144df" class="outline-3">
|
||||
<h3 id="org03144df"><span class="section-number-3">3.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_ee</code> using the <code>asymp_jasb</code>
|
||||
@ -1399,8 +1399,8 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org7a95fb4" class="outline-4">
|
||||
<h4 id="org7a95fb4"><span class="section-number-4">3.2.1</span> Get</h4>
|
||||
<div id="outline-container-org1018d00" class="outline-4">
|
||||
<h4 id="org1018d00"><span class="section-number-4">3.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1412,10 +1412,10 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga03123d" class="outline-4">
|
||||
<h4 id="orga03123d"><span class="section-number-4">3.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org9720828" class="outline-4">
|
||||
<h4 id="org9720828"><span class="section-number-4">3.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-2-2">
|
||||
<table id="orgc1bba2f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge305453" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1642,8 +1642,8 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8aeaf57" class="outline-4">
|
||||
<h4 id="org8aeaf57"><span class="section-number-4">3.2.3</span> Test</h4>
|
||||
<div id="outline-container-org973882a" class="outline-4">
|
||||
<h4 id="org973882a"><span class="section-number-4">3.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -1661,8 +1661,8 @@ rc = qmckl_get_jastrow_factor_ee(context, factor_ee, walk_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f91085" class="outline-3">
|
||||
<h3 id="org8f91085"><span class="section-number-3">3.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div id="outline-container-org60fde18" class="outline-3">
|
||||
<h3 id="org60fde18"><span class="section-number-3">3.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<p>
|
||||
Calculate the derivative of the <code>factor_ee</code> using the <code>ee_distance_rescaled</code> and
|
||||
@ -1677,8 +1677,8 @@ TODO: Add equation
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgda5bf52" class="outline-4">
|
||||
<h4 id="orgda5bf52"><span class="section-number-4">3.3.1</span> Get</h4>
|
||||
<div id="outline-container-org9f4e40f" class="outline-4">
|
||||
<h4 id="org9f4e40f"><span class="section-number-4">3.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1690,10 +1690,10 @@ TODO: Add equation
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfd0490c" class="outline-4">
|
||||
<h4 id="orgfd0490c"><span class="section-number-4">3.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgba650b1" class="outline-4">
|
||||
<h4 id="orgba650b1"><span class="section-number-4">3.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-3-2">
|
||||
<table id="orgd81a62e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga1352e3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2055,8 +2055,8 @@ TODO: Add equation
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-org9123bf0" class="outline-4">
|
||||
<h4 id="org9123bf0"><span class="section-number-4">3.3.3</span> Test</h4>
|
||||
<div id="outline-container-org52b0fb1" class="outline-4">
|
||||
<h4 id="org52b0fb1"><span class="section-number-4">3.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -2077,8 +2077,8 @@ rc = qmckl_get_jastrow_factor_ee_deriv_e(context, &(factor_ee_deriv_e[0][0][
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org95ef06a" class="outline-3">
|
||||
<h3 id="org95ef06a"><span class="section-number-3">3.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div id="outline-container-org224eda3" class="outline-3">
|
||||
<h3 id="org224eda3"><span class="section-number-3">3.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-4">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_en</code> using the <code>aord_vector</code>
|
||||
@ -2093,8 +2093,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgb0c5fac" class="outline-4">
|
||||
<h4 id="orgb0c5fac"><span class="section-number-4">3.4.1</span> Get</h4>
|
||||
<div id="outline-container-org8451e5a" class="outline-4">
|
||||
<h4 id="org8451e5a"><span class="section-number-4">3.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -2106,10 +2106,10 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga82e89d" class="outline-4">
|
||||
<h4 id="orga82e89d"><span class="section-number-4">3.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orge1a14f7" class="outline-4">
|
||||
<h4 id="orge1a14f7"><span class="section-number-4">3.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-4-2">
|
||||
<table id="org8eff4ff" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga2b5467" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2362,8 +2362,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3938b81" class="outline-4">
|
||||
<h4 id="org3938b81"><span class="section-number-4">3.4.3</span> Test</h4>
|
||||
<div id="outline-container-org5ab3c85" class="outline-4">
|
||||
<h4 id="org5ab3c85"><span class="section-number-4">3.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -2381,8 +2381,8 @@ rc = qmckl_get_jastrow_factor_en(context, factor_en,walk_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3c1bc31" class="outline-3">
|
||||
<h3 id="org3c1bc31"><span class="section-number-3">3.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div id="outline-container-org7dd2977" class="outline-3">
|
||||
<h3 id="org7dd2977"><span class="section-number-3">3.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_en_deriv_e</code> derivative
|
||||
@ -2395,8 +2395,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgccdf540" class="outline-4">
|
||||
<h4 id="orgccdf540"><span class="section-number-4">3.5.1</span> Get</h4>
|
||||
<div id="outline-container-orgd9481a5" class="outline-4">
|
||||
<h4 id="orgd9481a5"><span class="section-number-4">3.5.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -2408,10 +2408,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgce4e19c" class="outline-4">
|
||||
<h4 id="orgce4e19c"><span class="section-number-4">3.5.2</span> Compute</h4>
|
||||
<div id="outline-container-orgded9aa3" class="outline-4">
|
||||
<h4 id="orgded9aa3"><span class="section-number-4">3.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-5-2">
|
||||
<table id="org8b149e3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org492e2e0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2616,8 +2616,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgff6f72d" class="outline-4">
|
||||
<h4 id="orgff6f72d"><span class="section-number-4">3.5.3</span> Test</h4>
|
||||
<div id="outline-container-org3e9fb66" class="outline-4">
|
||||
<h4 id="org3e9fb66"><span class="section-number-4">3.5.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-5-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -2639,8 +2639,8 @@ rc = qmckl_get_jastrow_factor_en_deriv_e(context, &(factor_en_deriv_e[0][0][
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6f45ff0" class="outline-3">
|
||||
<h3 id="org6f45ff0"><span class="section-number-3">3.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div id="outline-container-orgb2cc4ce" class="outline-3">
|
||||
<h3 id="orgb2cc4ce"><span class="section-number-3">3.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div class="outline-text-3" id="text-3-6">
|
||||
<p>
|
||||
<code>een_rescaled_e</code> stores the table of the rescaled distances between all
|
||||
@ -2658,8 +2658,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd1aee58" class="outline-4">
|
||||
<h4 id="orgd1aee58"><span class="section-number-4">3.6.1</span> Get</h4>
|
||||
<div id="outline-container-org71e29d3" class="outline-4">
|
||||
<h4 id="org71e29d3"><span class="section-number-4">3.6.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -2671,10 +2671,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org879ff3e" class="outline-4">
|
||||
<h4 id="org879ff3e"><span class="section-number-4">3.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org7627e86" class="outline-4">
|
||||
<h4 id="org7627e86"><span class="section-number-4">3.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-6-2">
|
||||
<table id="orgf216386" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf50be17" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3003,8 +3003,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgc42251c" class="outline-4">
|
||||
<h4 id="orgc42251c"><span class="section-number-4">3.6.3</span> Test</h4>
|
||||
<div id="outline-container-org96ac45b" class="outline-4">
|
||||
<h4 id="org96ac45b"><span class="section-number-4">3.6.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-6-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -3026,8 +3026,8 @@ rc = qmckl_get_jastrow_een_rescaled_e(context, &(een_rescaled_e[0][0][0][0])
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org460bb06" class="outline-3">
|
||||
<h3 id="org460bb06"><span class="section-number-3">3.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-orgeb23683" class="outline-3">
|
||||
<h3 id="orgeb23683"><span class="section-number-3">3.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div class="outline-text-3" id="text-3-7">
|
||||
<p>
|
||||
<code>een_rescaled_e_deriv_e</code> stores the table of the derivatives of the
|
||||
@ -3042,8 +3042,8 @@ TODO: write formulae
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgc5edac3" class="outline-4">
|
||||
<h4 id="orgc5edac3"><span class="section-number-4">3.7.1</span> Get</h4>
|
||||
<div id="outline-container-org8ee8baf" class="outline-4">
|
||||
<h4 id="org8ee8baf"><span class="section-number-4">3.7.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-7-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -3055,10 +3055,10 @@ TODO: write formulae
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge56c0bf" class="outline-4">
|
||||
<h4 id="orge56c0bf"><span class="section-number-4">3.7.2</span> Compute</h4>
|
||||
<div id="outline-container-orgce50e23" class="outline-4">
|
||||
<h4 id="orgce50e23"><span class="section-number-4">3.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-7-2">
|
||||
<table id="org6c25772" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge1aa151" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3236,8 +3236,8 @@ TODO: write formulae
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgde82bdd" class="outline-4">
|
||||
<h4 id="orgde82bdd"><span class="section-number-4">3.7.3</span> Test</h4>
|
||||
<div id="outline-container-orgcbef5dc" class="outline-4">
|
||||
<h4 id="orgcbef5dc"><span class="section-number-4">3.7.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-7-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">//<span style="color: #b22222;">assert(qmckl_electron_provided(context));</span>
|
||||
@ -3259,8 +3259,8 @@ rc = qmckl_get_jastrow_een_rescaled_e_deriv_e(context,
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org62b10cf" class="outline-3">
|
||||
<h3 id="org62b10cf"><span class="section-number-3">3.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div id="outline-container-org184f6f5" class="outline-3">
|
||||
<h3 id="org184f6f5"><span class="section-number-3">3.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
|
||||
<p>
|
||||
<code>een_rescaled_n</code> stores the table of the rescaled distances between
|
||||
@ -3278,8 +3278,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdb7d075" class="outline-4">
|
||||
<h4 id="orgdb7d075"><span class="section-number-4">3.8.1</span> Get</h4>
|
||||
<div id="outline-container-org7fd9c1f" class="outline-4">
|
||||
<h4 id="org7fd9c1f"><span class="section-number-4">3.8.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-8-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -3291,10 +3291,10 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgab4ebe7" class="outline-4">
|
||||
<h4 id="orgab4ebe7"><span class="section-number-4">3.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org4ab1419" class="outline-4">
|
||||
<h4 id="org4ab1419"><span class="section-number-4">3.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-8-2">
|
||||
<table id="org77a5512" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org04af397" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3511,8 +3511,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0fe5001" class="outline-4">
|
||||
<h4 id="org0fe5001"><span class="section-number-4">3.8.3</span> Test</h4>
|
||||
<div id="outline-container-org34759f3" class="outline-4">
|
||||
<h4 id="org34759f3"><span class="section-number-4">3.8.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-8-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -3534,8 +3534,8 @@ rc = qmckl_get_jastrow_een_rescaled_n(context, &(een_rescaled_n[0][0][0][0])
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org330a868" class="outline-3">
|
||||
<h3 id="org330a868"><span class="section-number-3">3.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-org38ad112" class="outline-3">
|
||||
<h3 id="org38ad112"><span class="section-number-3">3.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
|
||||
<p>
|
||||
<code>een_rescaled_n_deriv_e</code> stores the table of the rescaled distances between
|
||||
@ -3544,8 +3544,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orge1462e0" class="outline-4">
|
||||
<h4 id="orge1462e0"><span class="section-number-4">3.9.1</span> Get</h4>
|
||||
<div id="outline-container-org2dda58f" class="outline-4">
|
||||
<h4 id="org2dda58f"><span class="section-number-4">3.9.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-9-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -3557,10 +3557,10 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f7a6d0" class="outline-4">
|
||||
<h4 id="org2f7a6d0"><span class="section-number-4">3.9.2</span> Compute</h4>
|
||||
<div id="outline-container-org0a1fa3a" class="outline-4">
|
||||
<h4 id="org0a1fa3a"><span class="section-number-4">3.9.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-9-2">
|
||||
<table id="orgc70e2dd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org85923ad" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3760,8 +3760,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org92bad98" class="outline-4">
|
||||
<h4 id="org92bad98"><span class="section-number-4">3.9.3</span> Test</h4>
|
||||
<div id="outline-container-orgf7c6117" class="outline-4">
|
||||
<h4 id="orgf7c6117"><span class="section-number-4">3.9.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-9-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -3784,8 +3784,8 @@ rc = qmckl_get_jastrow_een_rescaled_n_deriv_e(context, &(een_rescaled_n_deri
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org241f1df" class="outline-3">
|
||||
<h3 id="org241f1df"><span class="section-number-3">3.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-org344231f" class="outline-3">
|
||||
<h3 id="org344231f"><span class="section-number-3">3.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-10">
|
||||
<p>
|
||||
Prepare <code>cord_vect_full</code> and <code>lkpm_combined_index</code> tables required for the
|
||||
@ -3794,8 +3794,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org06e4c6d" class="outline-4">
|
||||
<h4 id="org06e4c6d"><span class="section-number-4">3.10.1</span> Get</h4>
|
||||
<div id="outline-container-orgcd06c9f" class="outline-4">
|
||||
<h4 id="orgcd06c9f"><span class="section-number-4">3.10.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-10-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_dim_cord_vect</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">int64_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">dim_cord_vect</span>);
|
||||
@ -3808,10 +3808,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org65e9171" class="outline-4">
|
||||
<h4 id="org65e9171"><span class="section-number-4">3.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div id="outline-container-orgd38ea5c" class="outline-4">
|
||||
<h4 id="orgd38ea5c"><span class="section-number-4">3.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div class="outline-text-4" id="text-3-10-2">
|
||||
<table id="org3cfedcc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org148a761" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3939,10 +3939,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgccde678" class="outline-4">
|
||||
<h4 id="orgccde678"><span class="section-number-4">3.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div id="outline-container-org4bb9376" class="outline-4">
|
||||
<h4 id="org4bb9376"><span class="section-number-4">3.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div class="outline-text-4" id="text-3-10-3">
|
||||
<table id="org6b992b5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgefe8ab2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4147,10 +4147,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-org1727c98" class="outline-4">
|
||||
<h4 id="org1727c98"><span class="section-number-4">3.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div id="outline-container-orga44d5b0" class="outline-4">
|
||||
<h4 id="orga44d5b0"><span class="section-number-4">3.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div class="outline-text-4" id="text-3-10-4">
|
||||
<table id="org2d055a2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc61ef80" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4306,10 +4306,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9234b05" class="outline-4">
|
||||
<h4 id="org9234b05"><span class="section-number-4">3.10.5</span> Compute tmp<sub>c</sub></h4>
|
||||
<div id="outline-container-org0719d02" class="outline-4">
|
||||
<h4 id="org0719d02"><span class="section-number-4">3.10.5</span> Compute tmp<sub>c</sub></h4>
|
||||
<div class="outline-text-4" id="text-3-10-5">
|
||||
<table id="org3b4deab" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1a0b756" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4492,10 +4492,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org109f275" class="outline-4">
|
||||
<h4 id="org109f275"><span class="section-number-4">3.10.6</span> Compute dtmp<sub>c</sub></h4>
|
||||
<div id="outline-container-orgb58b325" class="outline-4">
|
||||
<h4 id="orgb58b325"><span class="section-number-4">3.10.6</span> Compute dtmp<sub>c</sub></h4>
|
||||
<div class="outline-text-4" id="text-3-10-6">
|
||||
<table id="org3d95013" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4fbfce4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4668,8 +4668,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org20f5e42" class="outline-4">
|
||||
<h4 id="org20f5e42"><span class="section-number-4">3.10.7</span> Test</h4>
|
||||
<div id="outline-container-org44cc68a" class="outline-4">
|
||||
<h4 id="org44cc68a"><span class="section-number-4">3.10.7</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-10-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -4692,8 +4692,8 @@ printf(<span style="color: #8b2252;">"%e\n%e\n"</span>, tmp_c[0][1][0][0][0],0.2
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga4258e9" class="outline-3">
|
||||
<h3 id="orga4258e9"><span class="section-number-3">3.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-org81c9c8d" class="outline-3">
|
||||
<h3 id="org81c9c8d"><span class="section-number-3">3.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div class="outline-text-3" id="text-3-11">
|
||||
<p>
|
||||
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een</code>
|
||||
@ -4705,8 +4705,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org155e7f0" class="outline-4">
|
||||
<h4 id="org155e7f0"><span class="section-number-4">3.11.1</span> Get</h4>
|
||||
<div id="outline-container-orgfc5685f" class="outline-4">
|
||||
<h4 id="orgfc5685f"><span class="section-number-4">3.11.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-11-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -4718,10 +4718,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2d8429c" class="outline-4">
|
||||
<h4 id="org2d8429c"><span class="section-number-4">3.11.2</span> Compute naive</h4>
|
||||
<div id="outline-container-orgc91e2dc" class="outline-4">
|
||||
<h4 id="orgc91e2dc"><span class="section-number-4">3.11.2</span> Compute naive</h4>
|
||||
<div class="outline-text-4" id="text-3-11-2">
|
||||
<table id="org39a5455" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org66fea0f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4902,10 +4902,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org30c00fc" class="outline-4">
|
||||
<h4 id="org30c00fc"><span class="section-number-4">3.11.3</span> Compute</h4>
|
||||
<div id="outline-container-org57472c1" class="outline-4">
|
||||
<h4 id="org57472c1"><span class="section-number-4">3.11.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-11-3">
|
||||
<table id="org6c1a121" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge69fdd7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5079,8 +5079,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org586c9ba" class="outline-4">
|
||||
<h4 id="org586c9ba"><span class="section-number-4">3.11.4</span> Test</h4>
|
||||
<div id="outline-container-org1c672f7" class="outline-4">
|
||||
<h4 id="org1c672f7"><span class="section-number-4">3.11.4</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-11-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -5097,8 +5097,8 @@ rc = qmckl_get_jastrow_factor_een(context, &(factor_een[0]),walk_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfa0b1eb" class="outline-3">
|
||||
<h3 id="orgfa0b1eb"><span class="section-number-3">3.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div id="outline-container-org42cd414" class="outline-3">
|
||||
<h3 id="org42cd414"><span class="section-number-3">3.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div class="outline-text-3" id="text-3-12">
|
||||
<p>
|
||||
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een_deriv_e</code>
|
||||
@ -5110,8 +5110,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0374625" class="outline-4">
|
||||
<h4 id="org0374625"><span class="section-number-4">3.12.1</span> Get</h4>
|
||||
<div id="outline-container-org72130a7" class="outline-4">
|
||||
<h4 id="org72130a7"><span class="section-number-4">3.12.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-3-12-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -5123,10 +5123,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org718b35d" class="outline-4">
|
||||
<h4 id="org718b35d"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
|
||||
<div id="outline-container-org09a041b" class="outline-4">
|
||||
<h4 id="org09a041b"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
|
||||
<div class="outline-text-4" id="text-3-12-2">
|
||||
<table id="org67ad534" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org45995ca" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5340,10 +5340,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9e492a1" class="outline-4">
|
||||
<h4 id="org9e492a1"><span class="section-number-4">3.12.3</span> Compute</h4>
|
||||
<div id="outline-container-org24bd98c" class="outline-4">
|
||||
<h4 id="org24bd98c"><span class="section-number-4">3.12.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-3-12-3">
|
||||
<table id="org8075eda" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7554257" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5551,8 +5551,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf44139e" class="outline-4">
|
||||
<h4 id="orgf44139e"><span class="section-number-4">3.12.4</span> Test</h4>
|
||||
<div id="outline-container-org7e88892" class="outline-4">
|
||||
<h4 id="org7e88892"><span class="section-number-4">3.12.4</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-12-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -5571,7 +5571,7 @@ rc = qmckl_get_jastrow_factor_een_deriv_e(context, &(factor_een_deriv_e[0][0
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-05-10 Tue 17:26</p>
|
||||
<p class="date">Created: 2022-05-20 Fri 21:22</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-05-10 Tue 17:27 -->
|
||||
<!-- 2022-05-20 Fri 21:22 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Local Energy</title>
|
||||
@ -333,43 +333,43 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org0c7a980">1. Context</a>
|
||||
<li><a href="#orgd600b26">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orga4ca1e8">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf63e9f2">1.1. Data structure</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf729c29">2. Computation</a>
|
||||
<li><a href="#org591f784">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org4ebad2a">2.1. Kinetic energy</a>
|
||||
<li><a href="#org64f7468">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgabae162">2.1.1. Get</a></li>
|
||||
<li><a href="#org0712aba">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgeefb4b2">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org3481871">2.1.4. Test</a></li>
|
||||
<li><a href="#orga8a5c40">2.1.1. Get</a></li>
|
||||
<li><a href="#orgfe4deb5">2.1.2. Provide</a></li>
|
||||
<li><a href="#org1a36d0c">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orge1ee45e">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org10a6c9c">2.2. Potential energy</a>
|
||||
<li><a href="#org9a60c1e">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgc35f071">2.2.1. Get</a></li>
|
||||
<li><a href="#org29e9749">2.2.2. Provide</a></li>
|
||||
<li><a href="#org20462e9">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgf142d59">2.2.4. Test</a></li>
|
||||
<li><a href="#org4b51741">2.2.1. Get</a></li>
|
||||
<li><a href="#org7f33d31">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgee95201">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org4f7255c">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org04fd6dd">2.3. Local energy</a>
|
||||
<li><a href="#orgc051f78">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org796abaf">2.3.1. Get</a></li>
|
||||
<li><a href="#org4a396bd">2.3.2. Provide</a></li>
|
||||
<li><a href="#org184c033">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org3205976">2.3.4. Test</a></li>
|
||||
<li><a href="#orgd19f12a">2.3.1. Get</a></li>
|
||||
<li><a href="#org078f6c5">2.3.2. Provide</a></li>
|
||||
<li><a href="#org9a7527d">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org7dabe25">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgef9cee8">2.4. Drift vector</a>
|
||||
<li><a href="#org12fb8a1">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org5750e9e">2.4.1. Get</a></li>
|
||||
<li><a href="#orgdb94e4e">2.4.2. Provide</a></li>
|
||||
<li><a href="#org17b555c">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org62ac402">2.4.4. Test</a></li>
|
||||
<li><a href="#orgda90691">2.4.1. Get</a></li>
|
||||
<li><a href="#orgdc7dad9">2.4.2. Provide</a></li>
|
||||
<li><a href="#org08c8d9b">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgcdcf96e">2.4.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -378,8 +378,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0c7a980" class="outline-2">
|
||||
<h2 id="org0c7a980"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgd600b26" class="outline-2">
|
||||
<h2 id="orgd600b26"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -452,8 +452,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga4ca1e8" class="outline-3">
|
||||
<h3 id="orga4ca1e8"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgf63e9f2" class="outline-3">
|
||||
<h3 id="orgf63e9f2"><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_local_energy_struct</span> {
|
||||
@ -488,12 +488,12 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf729c29" class="outline-2">
|
||||
<h2 id="orgf729c29"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org591f784" class="outline-2">
|
||||
<h2 id="org591f784"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org4ebad2a" class="outline-3">
|
||||
<h3 id="org4ebad2a"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org64f7468" class="outline-3">
|
||||
<h3 id="org64f7468"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Where the kinetic energy is given as:
|
||||
@ -517,8 +517,8 @@ case is given as follows:
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgabae162" class="outline-4">
|
||||
<h4 id="orgabae162"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orga8a5c40" class="outline-4">
|
||||
<h4 id="orga8a5c40"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_kinetic_energy</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;">kinetic_energy</span>);
|
||||
@ -527,14 +527,14 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0712aba" class="outline-4">
|
||||
<h4 id="org0712aba"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgfe4deb5" class="outline-4">
|
||||
<h4 id="orgfe4deb5"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeefb4b2" class="outline-4">
|
||||
<h4 id="orgeefb4b2"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org1a36d0c" class="outline-4">
|
||||
<h4 id="org1a36d0c"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgb3f1a84" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgddfb9a4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -763,12 +763,12 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3481871" class="outline-4">
|
||||
<h4 id="org3481871"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orge1ee45e" class="outline-4">
|
||||
<h4 id="orge1ee45e"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org10a6c9c" class="outline-3">
|
||||
<h3 id="org10a6c9c"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org9a60c1e" class="outline-3">
|
||||
<h3 id="org9a60c1e"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The potential energy is the sum of all the following terms
|
||||
@ -804,8 +804,8 @@ contributions.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc35f071" class="outline-4">
|
||||
<h4 id="orgc35f071"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org4b51741" class="outline-4">
|
||||
<h4 id="org4b51741"><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_potential_energy</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;">potential_energy</span>);
|
||||
@ -814,14 +814,14 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org29e9749" class="outline-4">
|
||||
<h4 id="org29e9749"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org7f33d31" class="outline-4">
|
||||
<h4 id="org7f33d31"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org20462e9" class="outline-4">
|
||||
<h4 id="org20462e9"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-orgee95201" class="outline-4">
|
||||
<h4 id="orgee95201"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgf3ffa7c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org782eb9b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -949,12 +949,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf142d59" class="outline-4">
|
||||
<h4 id="orgf142d59"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org4f7255c" class="outline-4">
|
||||
<h4 id="org4f7255c"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org04fd6dd" class="outline-3">
|
||||
<h3 id="org04fd6dd"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-orgc051f78" class="outline-3">
|
||||
<h3 id="orgc051f78"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
The local energy is the sum of kinetic and potential energies.
|
||||
@ -968,24 +968,24 @@ E_L = KE + PE
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org796abaf" class="outline-4">
|
||||
<h4 id="org796abaf"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgd19f12a" class="outline-4">
|
||||
<h4 id="orgd19f12a"><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_local_energy</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;">local_energy</span>);
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_local_energy</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;">local_energy</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-org4a396bd" class="outline-4">
|
||||
<h4 id="org4a396bd"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org078f6c5" class="outline-4">
|
||||
<h4 id="org078f6c5"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org184c033" class="outline-4">
|
||||
<h4 id="org184c033"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org9a7527d" class="outline-4">
|
||||
<h4 id="org9a7527d"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="orgdbd897f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9d11eed" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1081,12 +1081,12 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3205976" class="outline-4">
|
||||
<h4 id="org3205976"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org7dabe25" class="outline-4">
|
||||
<h4 id="org7dabe25"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgef9cee8" class="outline-3">
|
||||
<h3 id="orgef9cee8"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org12fb8a1" class="outline-3">
|
||||
<h3 id="org12fb8a1"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
The drift vector is calculated as the ration of the gradient
|
||||
@ -1100,8 +1100,8 @@ with the determinant of the wavefunction.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5750e9e" class="outline-4">
|
||||
<h4 id="org5750e9e"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgda90691" class="outline-4">
|
||||
<h4 id="orgda90691"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_drift_vector</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;">drift_vector</span>);
|
||||
@ -1110,14 +1110,14 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdb94e4e" class="outline-4">
|
||||
<h4 id="orgdb94e4e"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orgdc7dad9" class="outline-4">
|
||||
<h4 id="orgdc7dad9"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org17b555c" class="outline-4">
|
||||
<h4 id="org17b555c"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org08c8d9b" class="outline-4">
|
||||
<h4 id="org08c8d9b"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<table id="orgd4256e5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org12592d2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1338,15 +1338,15 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org62ac402" class="outline-4">
|
||||
<h4 id="org62ac402"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-orgcdcf96e" class="outline-4">
|
||||
<h4 id="orgcdcf96e"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-05-10 Tue 17:27</p>
|
||||
<p class="date">Created: 2022-05-20 Fri 21:22</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-05-10 Tue 17:26 -->
|
||||
<!-- 2022-05-20 Fri 21:22 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Memory management</title>
|
||||
@ -311,15 +311,15 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orge4834dd">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org13888ad">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgbdc1a53">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orge91a87c">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org4799ccf">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgcd1f3e4">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge4834dd" class="outline-2">
|
||||
<h2 id="orge4834dd"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-orge91a87c" class="outline-2">
|
||||
<h2 id="orge91a87c"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Every time a new block of memory is allocated, the information
|
||||
@ -361,8 +361,8 @@ array, and the number of allocated blocks.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org13888ad" class="outline-2">
|
||||
<h2 id="org13888ad"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org4799ccf" class="outline-2">
|
||||
<h2 id="org4799ccf"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
Passing information to the allocation routine should be done by
|
||||
@ -371,8 +371,8 @@ passing an instance of a <code>qmckl_memory_info_struct</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbdc1a53" class="outline-2">
|
||||
<h2 id="orgbdc1a53"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-orgcd1f3e4" class="outline-2">
|
||||
<h2 id="orgcd1f3e4"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Memory allocation inside the library should be done with
|
||||
@ -535,7 +535,7 @@ allocation and needs to be updated.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-05-10 Tue 17:26</p>
|
||||
<p class="date">Created: 2022-05-20 Fri 21:22</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
110
qmckl_mo.html
110
qmckl_mo.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-05-10 Tue 17:26 -->
|
||||
<!-- 2022-05-20 Fri 21:22 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Molecular Orbitals</title>
|
||||
@ -311,44 +311,44 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org3650756">1. Context</a>
|
||||
<li><a href="#orgb68b2eb">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgd8f2968">1.1. Data structure</a></li>
|
||||
<li><a href="#org616433b">1.2. Access functions</a>
|
||||
<li><a href="#org5fc11b5">1.1. Data structure</a></li>
|
||||
<li><a href="#org63e3f7a">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orga157535">1.2.1. Fortran interfaces</a></li>
|
||||
<li><a href="#orgf9e0d71">1.2.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2695073">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgd5c4651">1.3. Initialization functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd18f8f0">2. Computation</a>
|
||||
<li><a href="#orgc24ed06">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org15b6c26">2.1. Computation of MOs: values only</a>
|
||||
<li><a href="#orgedc7241">2.1. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgc693cb0">2.1.1. Get</a></li>
|
||||
<li><a href="#org9ea3372">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgfdfbdee">2.1.3. Compute</a></li>
|
||||
<li><a href="#org3957d93">2.1.4. HPC version</a></li>
|
||||
<li><a href="#org414cc72">2.1.1. Get</a></li>
|
||||
<li><a href="#org149583d">2.1.2. Provide</a></li>
|
||||
<li><a href="#org830c668">2.1.3. Compute</a></li>
|
||||
<li><a href="#orgd7a4de4">2.1.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8366558">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#orgc26a4f1">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org6ac390c">2.2.1. Get</a></li>
|
||||
<li><a href="#org6328e58">2.2.2. Provide</a></li>
|
||||
<li><a href="#org7f6a32e">2.2.3. Compute</a></li>
|
||||
<li><a href="#org737c790">2.2.4. HPC version</a></li>
|
||||
<li><a href="#org8f3663c">2.2.1. Get</a></li>
|
||||
<li><a href="#org890b875">2.2.2. Provide</a></li>
|
||||
<li><a href="#org84cd434">2.2.3. Compute</a></li>
|
||||
<li><a href="#org768f2b6">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org67107da">2.3. Test</a></li>
|
||||
<li><a href="#org4c9601b">2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3650756" class="outline-2">
|
||||
<h2 id="org3650756"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgb68b2eb" class="outline-2">
|
||||
<h2 id="orgb68b2eb"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -428,8 +428,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd8f2968" class="outline-3">
|
||||
<h3 id="orgd8f2968"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org5fc11b5" class="outline-3">
|
||||
<h3 id="org5fc11b5"><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> {
|
||||
@ -481,8 +481,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org616433b" class="outline-3">
|
||||
<h3 id="org616433b"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org63e3f7a" class="outline-3">
|
||||
<h3 id="org63e3f7a"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data for the AOs have been provided, the following
|
||||
@ -495,8 +495,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga157535" class="outline-4">
|
||||
<h4 id="orga157535"><span class="section-number-4">1.2.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-orgf9e0d71" class="outline-4">
|
||||
<h4 id="orgf9e0d71"><span class="section-number-4">1.2.1</span> Fortran interfaces</h4>
|
||||
<div class="outline-text-4" id="text-1-2-1">
|
||||
<p>
|
||||
interface
|
||||
@ -532,8 +532,8 @@ end interface
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2695073" class="outline-3">
|
||||
<h3 id="org2695073"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgd5c4651" class="outline-3">
|
||||
<h3 id="orgd5c4651"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -554,16 +554,16 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd18f8f0" class="outline-2">
|
||||
<h2 id="orgd18f8f0"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgc24ed06" class="outline-2">
|
||||
<h2 id="orgc24ed06"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org15b6c26" class="outline-3">
|
||||
<h3 id="org15b6c26"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-orgedc7241" class="outline-3">
|
||||
<h3 id="orgedc7241"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
<div id="outline-container-orgc693cb0" class="outline-4">
|
||||
<h4 id="orgc693cb0"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org414cc72" class="outline-4">
|
||||
<h4 id="org414cc72"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -587,14 +587,14 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ea3372" class="outline-4">
|
||||
<h4 id="org9ea3372"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org149583d" class="outline-4">
|
||||
<h4 id="org149583d"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfdfbdee" class="outline-4">
|
||||
<h4 id="orgfdfbdee"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-org830c668" class="outline-4">
|
||||
<h4 id="org830c668"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgbc363ff" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5e43728" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -768,8 +768,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3957d93" class="outline-4">
|
||||
<h4 id="org3957d93"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div id="outline-container-orgd7a4de4" class="outline-4">
|
||||
<h4 id="orgd7a4de4"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -863,12 +863,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8366558" class="outline-3">
|
||||
<h3 id="org8366558"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-orgc26a4f1" class="outline-3">
|
||||
<h3 id="orgc26a4f1"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-org6ac390c" class="outline-4">
|
||||
<h4 id="org6ac390c"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org8f3663c" class="outline-4">
|
||||
<h4 id="org8f3663c"><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>
|
||||
@ -892,14 +892,14 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6328e58" class="outline-4">
|
||||
<h4 id="org6328e58"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org890b875" class="outline-4">
|
||||
<h4 id="org890b875"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f6a32e" class="outline-4">
|
||||
<h4 id="org7f6a32e"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org84cd434" class="outline-4">
|
||||
<h4 id="org84cd434"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org6ce209e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0b6fdc0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1081,8 +1081,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org737c790" class="outline-4">
|
||||
<h4 id="org737c790"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org768f2b6" class="outline-4">
|
||||
<h4 id="org768f2b6"><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
|
||||
@ -1229,14 +1229,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org67107da" class="outline-3">
|
||||
<h3 id="org67107da"><span class="section-number-3">2.3</span> Test</h3>
|
||||
<div id="outline-container-org4c9601b" class="outline-3">
|
||||
<h3 id="org4c9601b"><span class="section-number-3">2.3</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-05-10 Tue 17:26</p>
|
||||
<p class="date">Created: 2022-05-20 Fri 21:22</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-05-10 Tue 17:26 -->
|
||||
<!-- 2022-05-20 Fri 21:22 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Nucleus</title>
|
||||
@ -333,35 +333,35 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org50211d8">1. Context</a>
|
||||
<li><a href="#org9fa30a8">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgb99e63b">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc13119a">1.2. Access functions</a></li>
|
||||
<li><a href="#org5b0acbf">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orge8cc87d">1.4. Test</a></li>
|
||||
<li><a href="#orgfea1746">1.1. Data structure</a></li>
|
||||
<li><a href="#org8ff277a">1.2. Access functions</a></li>
|
||||
<li><a href="#orgd90d515">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgba646d2">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdedb644">2. Computation</a>
|
||||
<li><a href="#orgfbcd670">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgd01307e">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org30f3186">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org2acb530">2.1.1. Get</a></li>
|
||||
<li><a href="#org46b76d7">2.1.2. Compute</a></li>
|
||||
<li><a href="#org603b9c5">2.1.3. Test</a></li>
|
||||
<li><a href="#orgeeb2a9f">2.1.1. Get</a></li>
|
||||
<li><a href="#orgc5b2276">2.1.2. Compute</a></li>
|
||||
<li><a href="#org84a2d93">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6176e28">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<li><a href="#orgca3b3af">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org1f82f93">2.2.1. Get</a></li>
|
||||
<li><a href="#orgee66b88">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgd73bb47">2.2.3. Test</a></li>
|
||||
<li><a href="#org8fae5aa">2.2.1. Get</a></li>
|
||||
<li><a href="#org9ae1487">2.2.2. Compute</a></li>
|
||||
<li><a href="#org269e47d">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9e5a886">2.3. Nuclear repulsion energy</a>
|
||||
<li><a href="#org191fee6">2.3. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org8b66cbc">2.3.1. Get</a></li>
|
||||
<li><a href="#orgb1e03fe">2.3.2. Compute</a></li>
|
||||
<li><a href="#org15a9caa">2.3.3. Test</a></li>
|
||||
<li><a href="#org2e3873e">2.3.1. Get</a></li>
|
||||
<li><a href="#org057954a">2.3.2. Compute</a></li>
|
||||
<li><a href="#org645f8d2">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -370,8 +370,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org50211d8" class="outline-2">
|
||||
<h2 id="org50211d8"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org9fa30a8" class="outline-2">
|
||||
<h2 id="org9fa30a8"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -486,8 +486,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb99e63b" class="outline-3">
|
||||
<h3 id="orgb99e63b"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgfea1746" class="outline-3">
|
||||
<h3 id="orgfea1746"><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_nucleus_struct</span> {
|
||||
@ -545,8 +545,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc13119a" class="outline-3">
|
||||
<h3 id="orgc13119a"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org8ff277a" class="outline-3">
|
||||
<h3 id="org8ff277a"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data relative to nuclei have been set, the following
|
||||
@ -560,8 +560,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5b0acbf" class="outline-3">
|
||||
<h3 id="org5b0acbf"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgd90d515" class="outline-3">
|
||||
<h3 id="orgd90d515"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the data relative to the nuclei in the context, the
|
||||
@ -618,8 +618,8 @@ Sets the rescale parameter for the nuclear distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge8cc87d" class="outline-3">
|
||||
<h3 id="orge8cc87d"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgba646d2" class="outline-3">
|
||||
<h3 id="orgba646d2"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucl_charge</span> = chbrclf_charge;
|
||||
@ -702,8 +702,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, chbrclf_nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdedb644" class="outline-2">
|
||||
<h2 id="orgdedb644"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgfbcd670" class="outline-2">
|
||||
<h2 id="orgfbcd670"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -716,12 +716,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd01307e" class="outline-3">
|
||||
<h3 id="orgd01307e"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org30f3186" class="outline-3">
|
||||
<h3 id="org30f3186"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
<div id="outline-container-org2acb530" class="outline-4">
|
||||
<h4 id="org2acb530"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgeeb2a9f" class="outline-4">
|
||||
<h4 id="orgeeb2a9f"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -733,10 +733,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org46b76d7" class="outline-4">
|
||||
<h4 id="org46b76d7"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgc5b2276" class="outline-4">
|
||||
<h4 id="orgc5b2276"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgf93e136" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org99dd23c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -814,8 +814,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org603b9c5" class="outline-4">
|
||||
<h4 id="org603b9c5"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org84a2d93" class="outline-4">
|
||||
<h4 id="org84a2d93"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -834,12 +834,12 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6176e28" class="outline-3">
|
||||
<h3 id="org6176e28"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-orgca3b3af" class="outline-3">
|
||||
<h3 id="orgca3b3af"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-org1f82f93" class="outline-4">
|
||||
<h4 id="org1f82f93"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org8fae5aa" class="outline-4">
|
||||
<h4 id="org8fae5aa"><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>
|
||||
@ -851,10 +851,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgee66b88" class="outline-4">
|
||||
<h4 id="orgee66b88"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org9ae1487" class="outline-4">
|
||||
<h4 id="org9ae1487"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgfb9d428" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgecc6154" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -933,8 +933,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd73bb47" class="outline-4">
|
||||
<h4 id="orgd73bb47"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org269e47d" class="outline-4">
|
||||
<h4 id="org269e47d"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -954,8 +954,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9e5a886" class="outline-3">
|
||||
<h3 id="org9e5a886"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org191fee6" class="outline-3">
|
||||
<h3 id="org191fee6"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
\[
|
||||
@ -964,8 +964,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8b66cbc" class="outline-4">
|
||||
<h4 id="org8b66cbc"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org2e3873e" class="outline-4">
|
||||
<h4 id="org2e3873e"><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_nucleus_repulsion</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;">energy</span>);
|
||||
@ -974,10 +974,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb1e03fe" class="outline-4">
|
||||
<h4 id="orgb1e03fe"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org057954a" class="outline-4">
|
||||
<h4 id="org057954a"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orgcf9d294" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org856f2e1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1067,8 +1067,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org15a9caa" class="outline-4">
|
||||
<h4 id="org15a9caa"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org645f8d2" class="outline-4">
|
||||
<h4 id="org645f8d2"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -1088,7 +1088,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-05-10 Tue 17:26</p>
|
||||
<p class="date">Created: 2022-05-20 Fri 21:22</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-05-10 Tue 17:27 -->
|
||||
<!-- 2022-05-20 Fri 21:22 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Numerical precision</title>
|
||||
@ -333,16 +333,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org59d839f">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orga225a3b">2. Precision</a></li>
|
||||
<li><a href="#orgd54fa5c">3. Range</a></li>
|
||||
<li><a href="#orgad2e2bd">4. Helper functions</a></li>
|
||||
<li><a href="#org8bc0a2b">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org1c5c24e">2. Precision</a></li>
|
||||
<li><a href="#orgd15c683">3. Range</a></li>
|
||||
<li><a href="#orgdfb5c15">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org59d839f" class="outline-2">
|
||||
<h2 id="org59d839f"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org8bc0a2b" class="outline-2">
|
||||
<h2 id="org8bc0a2b"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Controlling numerical precision enables optimizations. Here, the
|
||||
@ -353,7 +353,7 @@ Arithmetic (IEEE 754),
|
||||
refers to the number of exponent bits.
|
||||
</p>
|
||||
|
||||
<table id="orge8ecaa2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcd50aa6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -397,8 +397,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga225a3b" class="outline-2">
|
||||
<h2 id="orga225a3b"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org1c5c24e" class="outline-2">
|
||||
<h2 id="org1c5c24e"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
<code>qmckl_context_set_numprec_precision</code> modifies the parameter for the
|
||||
@ -485,8 +485,8 @@ numerical precision in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd54fa5c" class="outline-2">
|
||||
<h2 id="orgd54fa5c"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orgd15c683" class="outline-2">
|
||||
<h2 id="orgd15c683"><span class="section-number-2">3</span> Range</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
<code>qmckl_set_numprec_range</code> modifies the parameter for the numerical
|
||||
@ -561,8 +561,8 @@ range in a given context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgad2e2bd" class="outline-2">
|
||||
<h2 id="orgad2e2bd"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-orgdfb5c15" class="outline-2">
|
||||
<h2 id="orgdfb5c15"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -581,7 +581,7 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-05-10 Tue 17:27</p>
|
||||
<p class="date">Created: 2022-05-20 Fri 21:22</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-05-10 Tue 17:26 -->
|
||||
<!-- 2022-05-20 Fri 21:21 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Point</title>
|
||||
@ -333,25 +333,25 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org4393498">1. Context</a>
|
||||
<li><a href="#org0a131e1">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgd354dc1">1.1. Data structure</a></li>
|
||||
<li><a href="#org8c42668">1.2. Access functions</a>
|
||||
<li><a href="#org709bb59">1.1. Data structure</a></li>
|
||||
<li><a href="#orgeab8a7e">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org61a8669">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgc7b2cb8">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org586a29f">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org579751c">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9d6a085">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orga4eecfd">1.4. Test</a></li>
|
||||
<li><a href="#org94b7462">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgd809c33">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4393498" class="outline-2">
|
||||
<h2 id="org4393498"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org0a131e1" class="outline-2">
|
||||
<h2 id="org0a131e1"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -401,8 +401,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd354dc1" class="outline-3">
|
||||
<h3 id="orgd354dc1"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org709bb59" class="outline-3">
|
||||
<h3 id="org709bb59"><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_point_struct</span> {
|
||||
@ -438,8 +438,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c42668" class="outline-3">
|
||||
<h3 id="org8c42668"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgeab8a7e" class="outline-3">
|
||||
<h3 id="orgeab8a7e"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
||||
@ -450,8 +450,8 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org61a8669" class="outline-4">
|
||||
<h4 id="org61a8669"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org586a29f" class="outline-4">
|
||||
<h4 id="org586a29f"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div class="outline-text-4" id="text-1-2-1">
|
||||
<p>
|
||||
Returns the number of points stored in the context.
|
||||
@ -473,8 +473,8 @@ Returns the number of points stored in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc7b2cb8" class="outline-4">
|
||||
<h4 id="orgc7b2cb8"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org579751c" class="outline-4">
|
||||
<h4 id="org579751c"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-2-2">
|
||||
<p>
|
||||
Returns the point coordinates as sequences of (x,y,z).
|
||||
@ -502,8 +502,8 @@ The pointer is assumed to point on a memory block of size
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org9d6a085" class="outline-3">
|
||||
<h3 id="org9d6a085"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org94b7462" class="outline-3">
|
||||
<h3 id="org94b7462"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
When the data is set in the context, if the arrays are large
|
||||
@ -519,8 +519,9 @@ points to set.
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_point</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span> <span style="color: #a0522d;">transp</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">num</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coord</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">num</span>);
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -532,14 +533,22 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
<span style="color: #0000ff;">qmckl_set_point</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span> <span style="color: #a0522d;">transp</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">num</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coord</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">num</span>)
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>)
|
||||
{
|
||||
|
||||
<span style="color: #a020f0;">if</span> (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
<span style="color: #a020f0;">return</span> QMCKL_NULL_CONTEXT;
|
||||
}
|
||||
|
||||
<span style="color: #a020f0;">if</span> (size_max < 3*num) {
|
||||
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
||||
QMCKL_INVALID_ARG_4,
|
||||
<span style="color: #8b2252;">"qmckl_set_point"</span>,
|
||||
<span style="color: #8b2252;">"Array too small"</span>);
|
||||
}
|
||||
|
||||
<span style="color: #a020f0;">if</span> (transp != <span style="color: #8b2252;">'N'</span> && transp != <span style="color: #8b2252;">'T'</span>) {
|
||||
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
||||
QMCKL_INVALID_ARG_2,
|
||||
@ -609,7 +618,7 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>)<span style="color: #a0522d;"> function qmckl_set_point(context, </span><span style="color: #a020f0;">&</span>
|
||||
transp, coord, num) <span style="color: #a020f0;">bind</span>(C)
|
||||
transp, num, coord, size_max) <span style="color: #a020f0;">bind</span>(C)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||
<span style="color: #a020f0;">import</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
@ -618,6 +627,7 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
<span style="color: #228b22;">character</span>(<span style="color: #008b8b;">c_char</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> transp</span>
|
||||
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coord(*)</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> num</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> size_max</span>
|
||||
<span style="color: #a020f0;">end function</span>
|
||||
<span style="color: #a020f0;">end interface</span>
|
||||
</pre>
|
||||
@ -626,8 +636,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orga4eecfd" class="outline-3">
|
||||
<h3 id="orga4eecfd"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgd809c33" class="outline-3">
|
||||
<h3 id="orgd809c33"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -644,7 +654,7 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
||||
rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord2, (point_num*3));
|
||||
<span style="color: #0000ff;">assert</span>(rc == QMCKL_NOT_PROVIDED);
|
||||
|
||||
rc = qmckl_set_point (context, <span style="color: #8b2252;">'N'</span>, coord, point_num);
|
||||
rc = qmckl_set_point (context, <span style="color: #8b2252;">'N'</span>, point_num, coord, (point_num*3));
|
||||
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
||||
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">n</span>;
|
||||
@ -668,7 +678,7 @@ rc = qmckl_get_point (context, <span style="color: #8b2252;">'T'</span>, coord2,
|
||||
assert( coord[3*i+2] == coord2[i+point_num*2] );
|
||||
}
|
||||
|
||||
rc = qmckl_set_point (context, <span style="color: #8b2252;">'T'</span>, coord2, point_num);
|
||||
rc = qmckl_set_point (context, <span style="color: #8b2252;">'T'</span>, point_num, coord2, (point_num*3));
|
||||
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord3, (point_num*3));
|
||||
@ -686,7 +696,7 @@ rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord3,
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-05-10 Tue 17:26</p>
|
||||
<p class="date">Created: 2022-05-20 Fri 21:21</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-05-10 Tue 17:26 -->
|
||||
<!-- 2022-05-20 Fri 21:22 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Sherman-Morrison-Woodbury</title>
|
||||
@ -333,86 +333,86 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgf97b121">1. Headers</a></li>
|
||||
<li><a href="#orgb3a8c0c">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#orgf0a647b">1. Headers</a></li>
|
||||
<li><a href="#orgb742bcf">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org27160e5">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#org92b2669">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#org35df1da">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org3d5c212">2.1.2. C header</a></li>
|
||||
<li><a href="#orgdcd6daa">2.1.3. C source</a></li>
|
||||
<li><a href="#org2213aa7">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgd99cabc">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd13c4e6">2.1.2. C header</a></li>
|
||||
<li><a href="#orgd58f439">2.1.3. C source</a></li>
|
||||
<li><a href="#org7040e23">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org68fc5a4">3. Woodbury 2x2</a>
|
||||
<li><a href="#org5ea6312">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org2c4edf3">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#org72ac3d2">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgafb84bf">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org007c478">3.1.2. C header</a></li>
|
||||
<li><a href="#org2495310">3.1.3. C source</a></li>
|
||||
<li><a href="#org3b1a140">3.1.4. Performance</a></li>
|
||||
<li><a href="#org98b6966">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org27d97a8">3.1.2. C header</a></li>
|
||||
<li><a href="#org2b729c7">3.1.3. C source</a></li>
|
||||
<li><a href="#org3867d51">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf175a52">4. Woodbury 3x3</a>
|
||||
<li><a href="#org0b580f2">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#orgc4a07a4">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#org4e5faed">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org27e7261">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org65c446c">4.1.2. C header</a></li>
|
||||
<li><a href="#org6595c3c">4.1.3. C source</a></li>
|
||||
<li><a href="#org04734df">4.1.4. Performance…</a></li>
|
||||
<li><a href="#org47f7d12">4.1.1. Requirements</a></li>
|
||||
<li><a href="#orgbbad013">4.1.2. C header</a></li>
|
||||
<li><a href="#org8ab37c3">4.1.3. C source</a></li>
|
||||
<li><a href="#org7dd3bc7">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0f0f48a">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#org05b3fd3">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orge87b14f">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#orgc0c6581">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org3a7b31b">5.1.1. Requirements</a></li>
|
||||
<li><a href="#orgba0ee0b">5.1.2. C header</a></li>
|
||||
<li><a href="#org2c37113">5.1.3. C source</a></li>
|
||||
<li><a href="#orgd726aa5">5.1.4. Performance…</a></li>
|
||||
<li><a href="#org563f050">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org230cba6">5.1.2. C header</a></li>
|
||||
<li><a href="#org19211b2">5.1.3. C source</a></li>
|
||||
<li><a href="#orga831504">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdef0142">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#org043f3eb">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orgda25946">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#org2e0ed58">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#org80424a8">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org1b8e166">6.1.2. C header</a></li>
|
||||
<li><a href="#orgc84fcb5">6.1.3. C source</a></li>
|
||||
<li><a href="#org13b3105">6.1.4. Performance…</a></li>
|
||||
<li><a href="#orgec26395">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org4270080">6.1.2. C header</a></li>
|
||||
<li><a href="#orge2a61a9">6.1.3. C source</a></li>
|
||||
<li><a href="#orgb8d0311">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1be8170">7. Helper Functions</a>
|
||||
<li><a href="#org54efff4">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgc47c99f">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#orgd6a02b5">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org25dc0a5">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd8448ba">7.1.2. C header</a></li>
|
||||
<li><a href="#org56cf026">7.1.3. C source</a></li>
|
||||
<li><a href="#orged53e0d">7.1.4. Performance</a></li>
|
||||
<li><a href="#org716a5eb">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orga0c7998">7.1.2. C header</a></li>
|
||||
<li><a href="#orged8f056">7.1.3. C source</a></li>
|
||||
<li><a href="#org7d1e42d">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga43ca3c">8. End of files</a></li>
|
||||
<li><a href="#org1f4a767">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf97b121" class="outline-2">
|
||||
<h2 id="orgf97b121"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-orgf0a647b" class="outline-2">
|
||||
<h2 id="orgf0a647b"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;">"qmckl.h"</span>
|
||||
@ -431,12 +431,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb3a8c0c" class="outline-2">
|
||||
<h2 id="orgb3a8c0c"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-orgb742bcf" class="outline-2">
|
||||
<h2 id="orgb742bcf"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org27160e5" class="outline-3">
|
||||
<h3 id="org27160e5"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-org92b2669" class="outline-3">
|
||||
<h3 id="org92b2669"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
This is the simplest of the available Sherman-Morrison-Woodbury kernels. It applies rank-1 updates one by one in
|
||||
@ -478,7 +478,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org3af7ae3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6c74621" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -557,8 +557,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org35df1da" class="outline-4">
|
||||
<h4 id="org35df1da"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgd99cabc" class="outline-4">
|
||||
<h4 id="orgd99cabc"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -573,8 +573,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d5c212" class="outline-4">
|
||||
<h4 id="org3d5c212"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgd13c4e6" class="outline-4">
|
||||
<h4 id="orgd13c4e6"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison</span> (
|
||||
@ -592,8 +592,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdcd6daa" class="outline-4">
|
||||
<h4 id="orgdcd6daa"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgd58f439" class="outline-4">
|
||||
<h4 id="orgd58f439"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -663,8 +663,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2213aa7" class="outline-4">
|
||||
<h4 id="org2213aa7"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org7040e23" class="outline-4">
|
||||
<h4 id="org7040e23"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is not useful to
|
||||
@ -676,12 +676,12 @@ where applying the update causes singular behaviour.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org68fc5a4" class="outline-2">
|
||||
<h2 id="org68fc5a4"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org5ea6312" class="outline-2">
|
||||
<h2 id="org5ea6312"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org2c4edf3" class="outline-3">
|
||||
<h3 id="org2c4edf3"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-org72ac3d2" class="outline-3">
|
||||
<h3 id="org72ac3d2"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -705,7 +705,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<table id="org46b8908" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org093413c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -777,8 +777,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgafb84bf" class="outline-4">
|
||||
<h4 id="orgafb84bf"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org98b6966" class="outline-4">
|
||||
<h4 id="org98b6966"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -792,8 +792,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org007c478" class="outline-4">
|
||||
<h4 id="org007c478"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org27d97a8" class="outline-4">
|
||||
<h4 id="org27d97a8"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2</span> (
|
||||
@ -810,8 +810,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2495310" class="outline-4">
|
||||
<h4 id="org2495310"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-org2b729c7" class="outline-4">
|
||||
<h4 id="org2b729c7"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -898,8 +898,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3b1a140" class="outline-4">
|
||||
<h4 id="org3b1a140"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org3867d51" class="outline-4">
|
||||
<h4 id="org3867d51"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 2 rank-1 updates and
|
||||
@ -910,12 +910,12 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf175a52" class="outline-2">
|
||||
<h2 id="orgf175a52"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org0b580f2" class="outline-2">
|
||||
<h2 id="org0b580f2"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgc4a07a4" class="outline-3">
|
||||
<h3 id="orgc4a07a4"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-org4e5faed" class="outline-3">
|
||||
<h3 id="org4e5faed"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
The 3x3 version of the Woodbury 2x2 kernel. It is used to apply three
|
||||
@ -936,7 +936,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<table id="org08a0229" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd11707f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1008,8 +1008,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org27e7261" class="outline-4">
|
||||
<h4 id="org27e7261"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org47f7d12" class="outline-4">
|
||||
<h4 id="org47f7d12"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-4-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -1023,8 +1023,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org65c446c" class="outline-4">
|
||||
<h4 id="org65c446c"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgbbad013" class="outline-4">
|
||||
<h4 id="orgbbad013"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3</span> (
|
||||
@ -1041,8 +1041,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6595c3c" class="outline-4">
|
||||
<h4 id="org6595c3c"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-org8ab37c3" class="outline-4">
|
||||
<h4 id="org8ab37c3"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-4-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1144,8 +1144,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org04734df" class="outline-4">
|
||||
<h4 id="org04734df"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org7dd3bc7" class="outline-4">
|
||||
<h4 id="org7dd3bc7"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-4-1-4">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 3 rank-1 updates and
|
||||
@ -1156,12 +1156,12 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0f0f48a" class="outline-2">
|
||||
<h2 id="org0f0f48a"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-org05b3fd3" class="outline-2">
|
||||
<h2 id="org05b3fd3"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-orge87b14f" class="outline-3">
|
||||
<h3 id="orge87b14f"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-orgc0c6581" class="outline-3">
|
||||
<h3 id="orgc0c6581"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
||||
@ -1183,7 +1183,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="orgaf32751" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge851fc7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1267,8 +1267,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org3a7b31b" class="outline-4">
|
||||
<h4 id="org3a7b31b"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org563f050" class="outline-4">
|
||||
<h4 id="org563f050"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1283,8 +1283,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgba0ee0b" class="outline-4">
|
||||
<h4 id="orgba0ee0b"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-org230cba6" class="outline-4">
|
||||
<h4 id="org230cba6"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_splitting</span> (
|
||||
@ -1302,8 +1302,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c37113" class="outline-4">
|
||||
<h4 id="org2c37113"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-org19211b2" class="outline-4">
|
||||
<h4 id="org19211b2"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1343,8 +1343,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd726aa5" class="outline-4">
|
||||
<h4 id="orgd726aa5"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orga831504" class="outline-4">
|
||||
<h4 id="orga831504"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-5-1-4">
|
||||
<p>
|
||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
||||
@ -1354,12 +1354,12 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdef0142" class="outline-2">
|
||||
<h2 id="orgdef0142"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-org043f3eb" class="outline-2">
|
||||
<h2 id="org043f3eb"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
</div>
|
||||
<div id="outline-container-orgda25946" class="outline-3">
|
||||
<h3 id="orgda25946"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-org2e0ed58" class="outline-3">
|
||||
<h3 id="org2e0ed58"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div class="outline-text-3" id="text-6-1">
|
||||
<p>
|
||||
The Woodbury 3x3 and 2x2 kernel with Sherman-Morrison and update splitting combines the low-level Woodbury 3x3 kernel,
|
||||
@ -1374,7 +1374,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org1197e2d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org21a9c20" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1454,8 +1454,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org80424a8" class="outline-4">
|
||||
<h4 id="org80424a8"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgec26395" class="outline-4">
|
||||
<h4 id="orgec26395"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-6-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1470,8 +1470,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b8e166" class="outline-4">
|
||||
<h4 id="org1b8e166"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-org4270080" class="outline-4">
|
||||
<h4 id="org4270080"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_smw32s</span> (
|
||||
@ -1489,8 +1489,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc84fcb5" class="outline-4">
|
||||
<h4 id="orgc84fcb5"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-orge2a61a9" class="outline-4">
|
||||
<h4 id="orge2a61a9"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-6-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1568,8 +1568,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org13b3105" class="outline-4">
|
||||
<h4 id="org13b3105"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgb8d0311" class="outline-4">
|
||||
<h4 id="orgb8d0311"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-6-1-4">
|
||||
<p>
|
||||
This kernel performs best for update cycles with 2 or more rank-1 updates and the fail-rate is low.
|
||||
@ -1579,8 +1579,8 @@ This kernel performs best for update cycles with 2 or more rank-1 updates and th
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1be8170" class="outline-2">
|
||||
<h2 id="org1be8170"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-org54efff4" class="outline-2">
|
||||
<h2 id="org54efff4"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<p>
|
||||
Private helper-functions that are used by the Sherman-Morrison-Woodbury kernels.
|
||||
@ -1588,8 +1588,8 @@ These functions can only be used internally by the kernels in this module.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc47c99f" class="outline-3">
|
||||
<h3 id="orgc47c99f"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-orgd6a02b5" class="outline-3">
|
||||
<h3 id="orgd6a02b5"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-7-1">
|
||||
<p>
|
||||
<code>qmckl_slagel_splitting</code> is the non-recursive, inner part of the 'Sherman-Morrison with update splitting'-kernel.
|
||||
@ -1609,7 +1609,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org4e06342" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0f3d893" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,8 +1703,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org25dc0a5" class="outline-4">
|
||||
<h4 id="org25dc0a5"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org716a5eb" class="outline-4">
|
||||
<h4 id="org716a5eb"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-7-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>LDS >= 2</code></li>
|
||||
@ -1721,8 +1721,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd8448ba" class="outline-4">
|
||||
<h4 id="orgd8448ba"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-orga0c7998" class="outline-4">
|
||||
<h4 id="orga0c7998"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-7-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #0000ff;">qmckl_slagel_splitting</span> (
|
||||
@ -1742,8 +1742,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org56cf026" class="outline-4">
|
||||
<h4 id="org56cf026"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-orged8f056" class="outline-4">
|
||||
<h4 id="orged8f056"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-7-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1821,8 +1821,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged53e0d" class="outline-4">
|
||||
<h4 id="orged53e0d"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org7d1e42d" class="outline-4">
|
||||
<h4 id="org7d1e42d"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-7-1-4">
|
||||
<p>
|
||||
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
||||
@ -1833,8 +1833,8 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga43ca3c" class="outline-2">
|
||||
<h2 id="orga43ca3c"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-org1f4a767" class="outline-2">
|
||||
<h2 id="org1f4a767"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"> <span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
||||
@ -1848,7 +1848,7 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-05-10 Tue 17:26</p>
|
||||
<p class="date">Created: 2022-05-20 Fri 21:22</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-05-10 Tue 17:27 -->
|
||||
<!-- 2022-05-20 Fri 21:22 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Data for Tests</title>
|
||||
@ -233,27 +233,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org7231d07">1. CHBrClF</a>
|
||||
<li><a href="#org2854f22">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org7044e96">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org8c0561e">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org8e75dc9">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org8d47400">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org71555eb">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgf48daea">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgffb25f9">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org35d09ca">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb46042e">2. N2</a>
|
||||
<li><a href="#org0458e4e">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org4cf45a8">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org1c24e60">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgea4bfd9">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#orge071078">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org81ceab0">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org5249c23">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7231d07" class="outline-2">
|
||||
<h2 id="org7231d07"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org2854f22" class="outline-2">
|
||||
<h2 id="org2854f22"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
This test is the all-electron Hartree-Fock wave function of CHClBr,
|
||||
@ -337,8 +337,8 @@ and with a high maximum angular momentum.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org7044e96" class="outline-3">
|
||||
<h3 id="org7044e96"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org71555eb" class="outline-3">
|
||||
<h3 id="org71555eb"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<pre class="example">
|
||||
5
|
||||
@ -368,8 +368,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c0561e" class="outline-3">
|
||||
<h3 id="org8c0561e"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-orgf48daea" class="outline-3">
|
||||
<h3 id="orgf48daea"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<pre class="example">
|
||||
HYDROGEN
|
||||
@ -1288,8 +1288,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8e75dc9" class="outline-3">
|
||||
<h3 id="org8e75dc9"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgffb25f9" class="outline-3">
|
||||
<h3 id="orgffb25f9"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">chbrclf_mo_num</span> ((<span style="color: #228b22;">int64_t</span>) 224)
|
||||
@ -60213,8 +60213,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d47400" class="outline-3">
|
||||
<h3 id="org8d47400"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org35d09ca" class="outline-3">
|
||||
<h3 id="org35d09ca"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60373,8 +60373,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb46042e" class="outline-2">
|
||||
<h2 id="orgb46042e"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org0458e4e" class="outline-2">
|
||||
<h2 id="org0458e4e"><span class="section-number-2">2</span> N2</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60415,8 +60415,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4cf45a8" class="outline-3">
|
||||
<h3 id="org4cf45a8"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orge071078" class="outline-3">
|
||||
<h3 id="orge071078"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<pre class="example">
|
||||
2
|
||||
@ -60443,8 +60443,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1c24e60" class="outline-3">
|
||||
<h3 id="org1c24e60"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org81ceab0" class="outline-3">
|
||||
<h3 id="org81ceab0"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60473,8 +60473,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgea4bfd9" class="outline-3">
|
||||
<h3 id="orgea4bfd9"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org5249c23" class="outline-3">
|
||||
<h3 id="org5249c23"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60573,7 +60573,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2022-05-10 Tue 17:27</p>
|
||||
<p class="date">Created: 2022-05-20 Fri 21:22</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-05-10 Tue 17:27 -->
|
||||
<!-- 2022-05-20 Fri 21:22 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>TREXIO I/O library</title>
|
||||
@ -311,53 +311,53 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgc57fc71">1. Local functions</a>
|
||||
<li><a href="#org101b6f5">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org22ccad2">1.1. Open file</a></li>
|
||||
<li><a href="#org4757884">1.2. Electron</a></li>
|
||||
<li><a href="#org00226aa">1.3. Nucleus</a>
|
||||
<li><a href="#org2918212">1.1. Open file</a></li>
|
||||
<li><a href="#org7c0c45e">1.2. Electron</a></li>
|
||||
<li><a href="#org0665306">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#orgc7f031c">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org89110cc">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org4d172e9">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org1f96551">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgcf186da">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org1b4587d">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1032998">1.4. Basis set and AOs</a>
|
||||
<li><a href="#orgc291540">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org06bdaa2">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgf849ede">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org9927946">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgfc8da97">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org53698c4">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org3d73308">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org770044c">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org290f1f7">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org50ae59a">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org9f9ccea">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org8fc1050">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org1ad42fc">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org9435024">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgd00847a">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#orgfe2a083">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org01374ee">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org27be2a0">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgfccce9b">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org84b6f4b">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org36c6c89">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org0bab756">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org17fd2c4">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgbb671c6">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orga151711">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org53ad2bc">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org5e2b5b4">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org52e2b0c">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org413c654">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orged86e0c">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org7c1de83">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org48f571b">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org3969090">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org885d153">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org373f20d">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgeeb0082">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org8443b6d">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgca62cdb">2. Read everything</a></li>
|
||||
<li><a href="#org94cd73b">3. Test</a>
|
||||
<li><a href="#org9818270">2. Read everything</a></li>
|
||||
<li><a href="#orgdbeda24">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org9b7438c">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org157da18">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org167b9ad">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org7388990">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org18f0adc">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org59c5d60">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org3c3e5e2">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orge2a12d1">3.0.4. MO Basis</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -366,8 +366,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc57fc71" class="outline-2">
|
||||
<h2 id="orgc57fc71"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org101b6f5" class="outline-2">
|
||||
<h2 id="org101b6f5"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Functions defined in this section are all local: they should not be
|
||||
@ -390,8 +390,8 @@ In the functions defined in this section, we use as local variables
|
||||
</ul>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org22ccad2" class="outline-3">
|
||||
<h3 id="org22ccad2"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org2918212" class="outline-3">
|
||||
<h3 id="org2918212"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
We first define a helper function to open a file by first trying to
|
||||
@ -423,8 +423,8 @@ groups of data by passing the <code>trexio_t</code> handle.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4757884" class="outline-3">
|
||||
<h3 id="org4757884"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org7c0c45e" class="outline-3">
|
||||
<h3 id="org7c0c45e"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
In this section we read all the data into the electron data structure.
|
||||
@ -475,8 +475,8 @@ We read the number of up-spin and down-spin electrons.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org00226aa" class="outline-3">
|
||||
<h3 id="org00226aa"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org0665306" class="outline-3">
|
||||
<h3 id="org0665306"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
In this section we read the number of nuclei, the molecular geometry and nuclear charges.
|
||||
@ -496,8 +496,8 @@ In this section we read the number of nuclei, the molecular geometry and nuclear
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc7f031c" class="outline-4">
|
||||
<h4 id="orgc7f031c"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org1f96551" class="outline-4">
|
||||
<h4 id="org1f96551"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div class="outline-text-4" id="text-1-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucleus_num</span> = 0L;
|
||||
@ -520,8 +520,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org89110cc" class="outline-4">
|
||||
<h4 id="org89110cc"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-orgcf186da" class="outline-4">
|
||||
<h4 id="orgcf186da"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div class="outline-text-4" id="text-1-3-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -561,8 +561,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4d172e9" class="outline-4">
|
||||
<h4 id="org4d172e9"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org1b4587d" class="outline-4">
|
||||
<h4 id="org1b4587d"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-3-3">
|
||||
<p>
|
||||
Now, we read the molecular geometry. It is stored in normal format
|
||||
@ -617,8 +617,8 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1032998" class="outline-3">
|
||||
<h3 id="org1032998"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-orgc291540" class="outline-3">
|
||||
<h3 id="orgc291540"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
In this section we read the atomic basis set and atomic orbitals.
|
||||
@ -644,8 +644,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org06bdaa2" class="outline-4">
|
||||
<h4 id="org06bdaa2"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-orgfe2a083" class="outline-4">
|
||||
<h4 id="orgfe2a083"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div class="outline-text-4" id="text-1-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">MAX_STR_LEN</span> 1024
|
||||
@ -676,8 +676,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf849ede" class="outline-4">
|
||||
<h4 id="orgf849ede"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org01374ee" class="outline-4">
|
||||
<h4 id="org01374ee"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_num</span> = 0L;
|
||||
@ -701,8 +701,8 @@ rc = qmckl_set_ao_basis_shell_num(context, shell_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9927946" class="outline-4">
|
||||
<h4 id="org9927946"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org27be2a0" class="outline-4">
|
||||
<h4 id="org27be2a0"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">prim_num</span> = 0L;
|
||||
@ -726,8 +726,8 @@ rc = qmckl_set_ao_basis_prim_num(context, prim_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc8da97" class="outline-4">
|
||||
<h4 id="orgfc8da97"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-orgfccce9b" class="outline-4">
|
||||
<h4 id="orgfccce9b"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span> = 0LL;
|
||||
@ -751,8 +751,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org53698c4" class="outline-4">
|
||||
<h4 id="org53698c4"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org84b6f4b" class="outline-4">
|
||||
<h4 id="org84b6f4b"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div class="outline-text-4" id="text-1-4-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -839,8 +839,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d73308" class="outline-4">
|
||||
<h4 id="org3d73308"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org36c6c89" class="outline-4">
|
||||
<h4 id="org36c6c89"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div class="outline-text-4" id="text-1-4-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -925,8 +925,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org770044c" class="outline-4">
|
||||
<h4 id="org770044c"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org0bab756" class="outline-4">
|
||||
<h4 id="org0bab756"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div class="outline-text-4" id="text-1-4-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -971,8 +971,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org290f1f7" class="outline-4">
|
||||
<h4 id="org290f1f7"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org17fd2c4" class="outline-4">
|
||||
<h4 id="org17fd2c4"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div class="outline-text-4" id="text-1-4-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1056,8 +1056,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org50ae59a" class="outline-4">
|
||||
<h4 id="org50ae59a"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-orgbb671c6" class="outline-4">
|
||||
<h4 id="orgbb671c6"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1137,8 +1137,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9f9ccea" class="outline-4">
|
||||
<h4 id="org9f9ccea"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orga151711" class="outline-4">
|
||||
<h4 id="orga151711"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-10">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1183,8 +1183,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8fc1050" class="outline-4">
|
||||
<h4 id="org8fc1050"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org53ad2bc" class="outline-4">
|
||||
<h4 id="org53ad2bc"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div class="outline-text-4" id="text-1-4-11">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1229,8 +1229,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ad42fc" class="outline-4">
|
||||
<h4 id="org1ad42fc"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org5e2b5b4" class="outline-4">
|
||||
<h4 id="org5e2b5b4"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-4-12">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1275,8 +1275,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9435024" class="outline-4">
|
||||
<h4 id="org9435024"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org52e2b0c" class="outline-4">
|
||||
<h4 id="org52e2b0c"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div class="outline-text-4" id="text-1-4-13">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1321,8 +1321,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd00847a" class="outline-4">
|
||||
<h4 id="orgd00847a"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org413c654" class="outline-4">
|
||||
<h4 id="org413c654"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div class="outline-text-4" id="text-1-4-14">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1377,8 +1377,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orged86e0c" class="outline-3">
|
||||
<h3 id="orged86e0c"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org7c1de83" class="outline-3">
|
||||
<h3 id="org7c1de83"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
In this section we read the MO coefficients.
|
||||
@ -1404,8 +1404,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org48f571b" class="outline-4">
|
||||
<h4 id="org48f571b"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org885d153" class="outline-4">
|
||||
<h4 id="org885d153"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div class="outline-text-4" id="text-1-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span> = 0L;
|
||||
@ -1428,8 +1428,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3969090" class="outline-4">
|
||||
<h4 id="org3969090"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org373f20d" class="outline-4">
|
||||
<h4 id="org373f20d"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1478,12 +1478,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeeb0082" class="outline-3">
|
||||
<h3 id="orgeeb0082"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org8443b6d" class="outline-3">
|
||||
<h3 id="org8443b6d"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgca62cdb" class="outline-2">
|
||||
<h2 id="orgca62cdb"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org9818270" class="outline-2">
|
||||
<h2 id="org9818270"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1570,8 +1570,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org94cd73b" class="outline-2">
|
||||
<h2 id="org94cd73b"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-orgdbeda24" class="outline-2">
|
||||
<h2 id="orgdbeda24"><span class="section-number-2">3</span> Test</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO
|
||||
@ -1605,8 +1605,8 @@ rc = qmckl_trexio_read(context, fname, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9b7438c" class="outline-4">
|
||||
<h4 id="org9b7438c"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org18f0adc" class="outline-4">
|
||||
<h4 id="org18f0adc"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div class="outline-text-4" id="text-3-0-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Electrons\n"</span>);
|
||||
@ -1624,8 +1624,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org157da18" class="outline-4">
|
||||
<h4 id="org157da18"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org59c5d60" class="outline-4">
|
||||
<h4 id="org59c5d60"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div class="outline-text-4" id="text-3-0-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Nuclei\n"</span>);
|
||||
@ -1665,8 +1665,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org167b9ad" class="outline-4">
|
||||
<h4 id="org167b9ad"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org3c3e5e2" class="outline-4">
|
||||
<h4 id="org3c3e5e2"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Atomic basis\n"</span>);
|
||||
@ -1774,8 +1774,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7388990" class="outline-4">
|
||||
<h4 id="org7388990"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-orge2a12d1" class="outline-4">
|
||||
<h4 id="orge2a12d1"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
||||
@ -1805,7 +1805,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-05-10 Tue 17:27</p>
|
||||
<p class="date">Created: 2022-05-20 Fri 21:22</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2022-05-10 Tue 17:26 -->
|
||||
<!-- 2022-05-20 Fri 21:22 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Verificarlo CI</title>
|
||||
@ -311,22 +311,22 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgfc972fa">1. Verificarlo probes</a>
|
||||
<li><a href="#org6914748">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orgb8833ba">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org17fed8a">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org854dcbb">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org4e51c1d">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org75f43d1">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orge3e0535">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org25d507f">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org2b5f88f">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org5664ca6">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org2b96479">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0baaf9a">2. Fortran wrappers</a></li>
|
||||
<li><a href="#orgedbb09e">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc972fa" class="outline-2">
|
||||
<h2 id="orgfc972fa"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org6914748" class="outline-2">
|
||||
<h2 id="org6914748"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
This file contains utility functions to enable the Verificarlo
|
||||
@ -377,8 +377,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgb8833ba" class="outline-3">
|
||||
<h3 id="orgb8833ba"><span class="section-number-3">1.1</span> Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div id="outline-container-orge3e0535" class="outline-3">
|
||||
<h3 id="orge3e0535"><span class="section-number-3">1.1</span> Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> VFC_CI
|
||||
@ -398,8 +398,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org17fed8a" class="outline-3">
|
||||
<h3 id="org17fed8a"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org25d507f" class="outline-3">
|
||||
<h3 id="org25d507f"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a standard probe</li>
|
||||
@ -434,8 +434,8 @@ if <code>VFC_CI</code> is undefined, return <code>false</code> (no error)
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org854dcbb" class="outline-3">
|
||||
<h3 id="org854dcbb"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org2b5f88f" class="outline-3">
|
||||
<h3 id="org2b5f88f"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a probe with an absolute check</li>
|
||||
@ -475,8 +475,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4e51c1d" class="outline-3">
|
||||
<h3 id="org4e51c1d"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org5664ca6" class="outline-3">
|
||||
<h3 id="org5664ca6"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a probe with a relative check</li>
|
||||
@ -516,8 +516,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org75f43d1" class="outline-3">
|
||||
<h3 id="org75f43d1"><span class="section-number-3">1.5</span> Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div id="outline-container-org2b96479" class="outline-3">
|
||||
<h3 id="org2b96479"><span class="section-number-3">1.5</span> Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> VFC_CI
|
||||
@ -538,8 +538,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0baaf9a" class="outline-2">
|
||||
<h2 id="org0baaf9a"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-orgedbb09e" class="outline-2">
|
||||
<h2 id="orgedbb09e"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||
@ -663,7 +663,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-05-10 Tue 17:26</p>
|
||||
<p class="date">Created: 2022-05-20 Fri 21:22</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
x
Reference in New Issue
Block a user