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<div class="section" id="becke-numerical-grid">
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<span id="module-becke-numerical-grid"></span><h1>becke_numerical_grid<a class="headerlink" href="#becke-numerical-grid" title="Permalink to this headline">¶</a></h1>
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<p>This module contains all quantities needed to build Becke’s grid used in general for DFT integration. Note that it can be used for whatever integration in R^3 as long as the functions to be integrated are mostly concentrated near the atomic regions.</p>
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<p>This grid is built as the reunion of a spherical grid around each atom. Each spherical grid contains
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a certain number of radial and angular points. No pruning is done on the angular part of the grid.</p>
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<p>The main keyword for that module is:</p>
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<ul class="simple">
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<li><a class="reference internal" href="#cmdoption-becke-numerical-grid-arg-grid-type-sgn"><code class="xref std std-option docutils literal notranslate"><span class="pre">becke_numerical_grid</span> <span class="pre">grid_type_sgn</span></code></a> which controls the precision of the grid according the standard <strong>SG-n</strong> grids. This keyword controls the two providers <code class="xref std std-option docutils literal notranslate"><span class="pre">n_points_integration_angular</span></code> <code class="xref std std-option docutils literal notranslate"><span class="pre">n_points_radial_grid</span></code>.</li>
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</ul>
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<p>The main providers of that module are:</p>
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<ul class="simple">
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<li><code class="xref std std-option docutils literal notranslate"><span class="pre">n_points_integration_angular</span></code> which is the number of angular integration points. WARNING: it obeys to specific rules so it cannot be any integer number. Some of the possible values are [ 50 | 74 | 170 | 194 | 266 | 302 | 590 | 1202 | 2030 | 5810 ] for instance. See <code class="file docutils literal notranslate"><span class="pre">angular.f</span></code> for more details.</li>
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<li><code class="xref std std-option docutils literal notranslate"><span class="pre">n_points_radial_grid</span></code> which is the number of radial angular points. This can be any strictly positive integer. Nevertheless, a minimum of 50 is in general necessary.</li>
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<li><code class="xref std std-option docutils literal notranslate"><span class="pre">final_grid_points</span></code> which are the (x,y,z) coordinates of the grid points.</li>
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<li><code class="xref std std-option docutils literal notranslate"><span class="pre">final_weight_at_r_vector</span></code> which are the weights at each grid point</li>
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</ul>
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<p>For a simple example of how to use the grid, see <code class="file docutils literal notranslate"><span class="pre">example.irp.f</span></code>.</p>
|
|||
|
|
<p>The spherical integration uses Lebedev-Laikov grids, which was used from the code distributed through CCL (<a class="reference external" href="http://www.ccl.net/">http://www.ccl.net/</a>).
|
|||
|
|
See next section for explanations and citation policies.</p>
|
|||
|
|
<div class="highlight-text notranslate"><div class="highlight"><pre><span></span>This subroutine is part of a set of subroutines that generate
|
|||
|
|
Lebedev grids [1-6] for integration on a sphere. The original
|
|||
|
|
C-code [1] was kindly provided by Dr. Dmitri N. Laikov and
|
|||
|
|
translated into fortran by Dr. Christoph van Wuellen.
|
|||
|
|
This subroutine was translated using a C to fortran77 conversion
|
|||
|
|
tool written by Dr. Christoph van Wuellen.
|
|||
|
|
|
|||
|
|
Users of this code are asked to include reference [1] in their
|
|||
|
|
publications, and in the user- and programmers-manuals
|
|||
|
|
describing their codes.
|
|||
|
|
|
|||
|
|
This code was distributed through CCL (http://www.ccl.net/).
|
|||
|
|
|
|||
|
|
[1] V.I. Lebedev, and D.N. Laikov
|
|||
|
|
"A quadrature formula for the sphere of the 131st
|
|||
|
|
algebraic order of accuracy"
|
|||
|
|
Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481.
|
|||
|
|
|
|||
|
|
[2] V.I. Lebedev
|
|||
|
|
"A quadrature formula for the sphere of 59th algebraic
|
|||
|
|
order of accuracy"
|
|||
|
|
Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286.
|
|||
|
|
|
|||
|
|
[3] V.I. Lebedev, and A.L. Skorokhodov
|
|||
|
|
"Quadrature formulas of orders 41, 47, and 53 for the sphere"
|
|||
|
|
Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592.
|
|||
|
|
|
|||
|
|
[4] V.I. Lebedev
|
|||
|
|
"Spherical quadrature formulas exact to orders 25-29"
|
|||
|
|
Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107.
|
|||
|
|
|
|||
|
|
[5] V.I. Lebedev
|
|||
|
|
"Quadratures on a sphere"
|
|||
|
|
Computational Mathematics and Mathematical Physics, Vol. 16,
|
|||
|
|
1976, pp. 10-24.
|
|||
|
|
|
|||
|
|
[6] V.I. Lebedev
|
|||
|
|
"Values of the nodes and weights of ninth to seventeenth
|
|||
|
|
order Gauss-Markov quadrature formulae invariant under the
|
|||
|
|
octahedron group with inversion"
|
|||
|
|
Computational Mathematics and Mathematical Physics, Vol. 15,
|
|||
|
|
1975, pp. 44-51.
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<div class="section" id="ezfio-parameters">
|
|||
|
|
<h2>EZFIO parameters<a class="headerlink" href="#ezfio-parameters" title="Permalink to this headline">¶</a></h2>
|
|||
|
|
<dl class="option">
|
|||
|
|
<dt id="cmdoption-becke-numerical-grid-arg-grid-type-sgn">
|
|||
|
|
<code class="descname">grid_type_sgn</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-becke-numerical-grid-arg-grid-type-sgn" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>Type of grid used for the Becke’s numerical grid. Can be, by increasing accuracy: [ 0 | 1 | 2 | 3 ]</p>
|
|||
|
|
<p>Default: 2</p>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
</div>
|
|||
|
|
<div class="section" id="providers">
|
|||
|
|
<h2>Providers<a class="headerlink" href="#providers" title="Permalink to this headline">¶</a></h2>
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.alpha_knowles">
|
|||
|
|
<code class="descname">alpha_knowles</code><a class="headerlink" href="#c.alpha_knowles" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">becke_numerical_grid/integration_radial.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">alpha_knowles</span> <span class="p">(</span><span class="mi">100</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Recommended values for the alpha parameters according to the paper of Knowles (JCP, 104, 1996)
|
|||
|
|
as a function of the nuclear charge</p>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.final_weight_at_r" title="final_weight_at_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_weight_at_r</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.grid_points_per_atom" title="grid_points_per_atom"><code class="xref c c-data docutils literal notranslate"><span class="pre">grid_points_per_atom</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.angular_quadrature_points">
|
|||
|
|
<code class="descname">angular_quadrature_points</code><a class="headerlink" href="#c.angular_quadrature_points" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">becke_numerical_grid/grid_becke.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">angular_quadrature_points</span> <span class="p">(</span><span class="n">n_points_integration_angular</span><span class="p">,</span><span class="mi">3</span><span class="p">)</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">weights_angular_points</span> <span class="p">(</span><span class="n">n_points_integration_angular</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>weights and grid points for the integration on the angular variables on
|
|||
|
|
the unit sphere centered on (0,0,0)
|
|||
|
|
According to the LEBEDEV scheme</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_points_radial_grid" title="n_points_radial_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_radial_grid</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.final_weight_at_r" title="final_weight_at_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_weight_at_r</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.grid_points_per_atom" title="grid_points_per_atom"><code class="xref c c-data docutils literal notranslate"><span class="pre">grid_points_per_atom</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.dr_radial_integral">
|
|||
|
|
<code class="descname">dr_radial_integral</code><a class="headerlink" href="#c.dr_radial_integral" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">becke_numerical_grid/grid_becke.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">grid_points_radial</span> <span class="p">(</span><span class="n">n_points_radial_grid</span><span class="p">)</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">dr_radial_integral</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>points in [0,1] to map the radial integral [0,infty]</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_points_radial_grid" title="n_points_radial_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_radial_grid</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.final_weight_at_r" title="final_weight_at_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_weight_at_r</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.grid_points_per_atom" title="grid_points_per_atom"><code class="xref c c-data docutils literal notranslate"><span class="pre">grid_points_per_atom</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.final_grid_points">
|
|||
|
|
<code class="descname">final_grid_points</code><a class="headerlink" href="#c.final_grid_points" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">becke_numerical_grid/grid_becke_vector.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span> <span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">final_grid_points</span> <span class="p">(</span><span class="mi">3</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">)</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">final_weight_at_r_vector</span> <span class="p">(</span><span class="n">n_points_final_grid</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">index_final_points</span> <span class="p">(</span><span class="mi">3</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">index_final_points_reverse</span> <span class="p">(</span><span class="n">n_points_integration_angular</span><span class="p">,</span><span class="n">n_points_radial_grid</span><span class="p">,</span><span class="n">nucl_num</span><span class="p">)</span>
|
|||
|
|
|
|||
|
|
|
|||
|
|
<span class="n">final_grid_points</span><span class="p">(</span><span class="mi">1</span><span class="p">:</span><span class="mi">3</span><span class="p">,</span><span class="n">j</span><span class="p">)</span> <span class="o">=</span> <span class="p">(</span><span class="o">/</span> <span class="n">x</span><span class="p">,</span> <span class="n">y</span><span class="p">,</span> <span class="n">z</span> <span class="o">/</span><span class="p">)</span> <span class="n">of</span> <span class="n">the</span> <span class="n">jth</span> <span class="n">grid</span> <span class="n">point</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>final_weight_at_r_vector(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions</p>
|
|||
|
|
<p>index_final_points(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point</p>
|
|||
|
|
<p>index_final_points_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.final_weight_at_r" title="final_weight_at_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_weight_at_r</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.grid_points_per_atom" title="grid_points_per_atom"><code class="xref c c-data docutils literal notranslate"><span class="pre">grid_points_per_atom</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.n_points_radial_grid" title="n_points_radial_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_radial_grid</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_grad_in_r_array" title="aos_grad_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_grad_in_r_array</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_lapl_in_r_array" title="aos_lapl_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_lapl_in_r_array</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.aos_sr_vc_alpha_lda_w" title="aos_sr_vc_alpha_lda_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_sr_vc_alpha_lda_w</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.aos_sr_vc_alpha_pbe_w" title="aos_sr_vc_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_sr_vc_alpha_pbe_w</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.aos_vc_alpha_lda_w" title="aos_vc_alpha_lda_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_vc_alpha_lda_w</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.aos_vc_alpha_pbe_w" title="aos_vc_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_vc_alpha_pbe_w</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.energy_sr_x_lda" title="energy_sr_x_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_sr_x_lda</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.energy_sr_x_pbe" title="energy_sr_x_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_sr_x_pbe</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.energy_x_lda" title="energy_x_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_x_lda</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.energy_x_pbe" title="energy_x_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_x_pbe</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.mos_in_r_array" title="mos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">mos_in_r_array</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.one_e_dm_alpha_at_r" title="one_e_dm_alpha_at_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_alpha_at_r</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.one_e_dm_and_grad_alpha_in_r" title="one_e_dm_and_grad_alpha_in_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_and_grad_alpha_in_r</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.final_weight_at_r">
|
|||
|
|
<code class="descname">final_weight_at_r</code><a class="headerlink" href="#c.final_weight_at_r" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">becke_numerical_grid/grid_becke.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">final_weight_at_r</span> <span class="p">(</span><span class="n">n_points_integration_angular</span><span class="p">,</span><span class="n">n_points_radial_grid</span><span class="p">,</span><span class="n">nucl_num</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Total weight on each grid point which takes into account all Lebedev, Voronoi and radial weights.</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.alpha_knowles" title="alpha_knowles"><code class="xref c c-data docutils literal notranslate"><span class="pre">alpha_knowles</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.angular_quadrature_points" title="angular_quadrature_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">angular_quadrature_points</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.grid_points_radial" title="grid_points_radial"><code class="xref c c-data docutils literal notranslate"><span class="pre">grid_points_radial</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.m_knowles" title="m_knowles"><code class="xref c c-data docutils literal notranslate"><span class="pre">m_knowles</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.n_points_radial_grid" title="n_points_radial_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_radial_grid</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_charge</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="#c.weight_at_r" title="weight_at_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">weight_at_r</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.final_weight_at_r_vector">
|
|||
|
|
<code class="descname">final_weight_at_r_vector</code><a class="headerlink" href="#c.final_weight_at_r_vector" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">becke_numerical_grid/grid_becke_vector.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span> <span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">final_grid_points</span> <span class="p">(</span><span class="mi">3</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">)</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">final_weight_at_r_vector</span> <span class="p">(</span><span class="n">n_points_final_grid</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">index_final_points</span> <span class="p">(</span><span class="mi">3</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">index_final_points_reverse</span> <span class="p">(</span><span class="n">n_points_integration_angular</span><span class="p">,</span><span class="n">n_points_radial_grid</span><span class="p">,</span><span class="n">nucl_num</span><span class="p">)</span>
|
|||
|
|
|
|||
|
|
|
|||
|
|
<span class="n">final_grid_points</span><span class="p">(</span><span class="mi">1</span><span class="p">:</span><span class="mi">3</span><span class="p">,</span><span class="n">j</span><span class="p">)</span> <span class="o">=</span> <span class="p">(</span><span class="o">/</span> <span class="n">x</span><span class="p">,</span> <span class="n">y</span><span class="p">,</span> <span class="n">z</span> <span class="o">/</span><span class="p">)</span> <span class="n">of</span> <span class="n">the</span> <span class="n">jth</span> <span class="n">grid</span> <span class="n">point</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>final_weight_at_r_vector(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions</p>
|
|||
|
|
<p>index_final_points(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point</p>
|
|||
|
|
<p>index_final_points_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.final_weight_at_r" title="final_weight_at_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_weight_at_r</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.grid_points_per_atom" title="grid_points_per_atom"><code class="xref c c-data docutils literal notranslate"><span class="pre">grid_points_per_atom</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.n_points_radial_grid" title="n_points_radial_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_radial_grid</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_grad_in_r_array" title="aos_grad_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_grad_in_r_array</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_lapl_in_r_array" title="aos_lapl_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_lapl_in_r_array</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.aos_sr_vc_alpha_lda_w" title="aos_sr_vc_alpha_lda_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_sr_vc_alpha_lda_w</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.aos_sr_vc_alpha_pbe_w" title="aos_sr_vc_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_sr_vc_alpha_pbe_w</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.aos_vc_alpha_lda_w" title="aos_vc_alpha_lda_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_vc_alpha_lda_w</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.aos_vc_alpha_pbe_w" title="aos_vc_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_vc_alpha_pbe_w</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.energy_sr_x_lda" title="energy_sr_x_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_sr_x_lda</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.energy_sr_x_pbe" title="energy_sr_x_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_sr_x_pbe</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.energy_x_lda" title="energy_x_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_x_lda</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.energy_x_pbe" title="energy_x_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_x_pbe</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.mos_in_r_array" title="mos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">mos_in_r_array</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.one_e_dm_alpha_at_r" title="one_e_dm_alpha_at_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_alpha_at_r</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.one_e_dm_and_grad_alpha_in_r" title="one_e_dm_and_grad_alpha_in_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_and_grad_alpha_in_r</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.grid_points_per_atom">
|
|||
|
|
<code class="descname">grid_points_per_atom</code><a class="headerlink" href="#c.grid_points_per_atom" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">becke_numerical_grid/grid_becke.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">grid_points_per_atom</span> <span class="p">(</span><span class="mi">3</span><span class="p">,</span><span class="n">n_points_integration_angular</span><span class="p">,</span><span class="n">n_points_radial_grid</span><span class="p">,</span><span class="n">nucl_num</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>x,y,z coordinates of grid points used for integration in 3d space</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.alpha_knowles" title="alpha_knowles"><code class="xref c c-data docutils literal notranslate"><span class="pre">alpha_knowles</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.angular_quadrature_points" title="angular_quadrature_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">angular_quadrature_points</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.grid_points_radial" title="grid_points_radial"><code class="xref c c-data docutils literal notranslate"><span class="pre">grid_points_radial</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.m_knowles" title="m_knowles"><code class="xref c c-data docutils literal notranslate"><span class="pre">m_knowles</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.n_points_radial_grid" title="n_points_radial_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_radial_grid</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_charge</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="nuclei.html#c.nucl_coord" title="nucl_coord"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_coord</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.one_e_dm_alpha_in_r" title="one_e_dm_alpha_in_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_alpha_in_r</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.weight_at_r" title="weight_at_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">weight_at_r</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.grid_points_radial">
|
|||
|
|
<code class="descname">grid_points_radial</code><a class="headerlink" href="#c.grid_points_radial" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">becke_numerical_grid/grid_becke.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">grid_points_radial</span> <span class="p">(</span><span class="n">n_points_radial_grid</span><span class="p">)</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">dr_radial_integral</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>points in [0,1] to map the radial integral [0,infty]</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_points_radial_grid" title="n_points_radial_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_radial_grid</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.final_weight_at_r" title="final_weight_at_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_weight_at_r</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.grid_points_per_atom" title="grid_points_per_atom"><code class="xref c c-data docutils literal notranslate"><span class="pre">grid_points_per_atom</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.index_final_points">
|
|||
|
|
<code class="descname">index_final_points</code><a class="headerlink" href="#c.index_final_points" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">becke_numerical_grid/grid_becke_vector.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span> <span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">final_grid_points</span> <span class="p">(</span><span class="mi">3</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">)</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">final_weight_at_r_vector</span> <span class="p">(</span><span class="n">n_points_final_grid</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">index_final_points</span> <span class="p">(</span><span class="mi">3</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">index_final_points_reverse</span> <span class="p">(</span><span class="n">n_points_integration_angular</span><span class="p">,</span><span class="n">n_points_radial_grid</span><span class="p">,</span><span class="n">nucl_num</span><span class="p">)</span>
|
|||
|
|
|
|||
|
|
|
|||
|
|
<span class="n">final_grid_points</span><span class="p">(</span><span class="mi">1</span><span class="p">:</span><span class="mi">3</span><span class="p">,</span><span class="n">j</span><span class="p">)</span> <span class="o">=</span> <span class="p">(</span><span class="o">/</span> <span class="n">x</span><span class="p">,</span> <span class="n">y</span><span class="p">,</span> <span class="n">z</span> <span class="o">/</span><span class="p">)</span> <span class="n">of</span> <span class="n">the</span> <span class="n">jth</span> <span class="n">grid</span> <span class="n">point</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>final_weight_at_r_vector(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions</p>
|
|||
|
|
<p>index_final_points(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point</p>
|
|||
|
|
<p>index_final_points_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.final_weight_at_r" title="final_weight_at_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_weight_at_r</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.grid_points_per_atom" title="grid_points_per_atom"><code class="xref c c-data docutils literal notranslate"><span class="pre">grid_points_per_atom</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.n_points_radial_grid" title="n_points_radial_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_radial_grid</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_grad_in_r_array" title="aos_grad_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_grad_in_r_array</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_lapl_in_r_array" title="aos_lapl_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_lapl_in_r_array</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.aos_sr_vc_alpha_lda_w" title="aos_sr_vc_alpha_lda_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_sr_vc_alpha_lda_w</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.aos_sr_vc_alpha_pbe_w" title="aos_sr_vc_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_sr_vc_alpha_pbe_w</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.aos_vc_alpha_lda_w" title="aos_vc_alpha_lda_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_vc_alpha_lda_w</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.aos_vc_alpha_pbe_w" title="aos_vc_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_vc_alpha_pbe_w</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.energy_sr_x_lda" title="energy_sr_x_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_sr_x_lda</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.energy_sr_x_pbe" title="energy_sr_x_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_sr_x_pbe</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.energy_x_lda" title="energy_x_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_x_lda</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.energy_x_pbe" title="energy_x_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_x_pbe</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.mos_in_r_array" title="mos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">mos_in_r_array</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.one_e_dm_alpha_at_r" title="one_e_dm_alpha_at_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_alpha_at_r</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.one_e_dm_and_grad_alpha_in_r" title="one_e_dm_and_grad_alpha_in_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_and_grad_alpha_in_r</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.index_final_points_reverse">
|
|||
|
|
<code class="descname">index_final_points_reverse</code><a class="headerlink" href="#c.index_final_points_reverse" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">becke_numerical_grid/grid_becke_vector.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span> <span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">final_grid_points</span> <span class="p">(</span><span class="mi">3</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">)</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">final_weight_at_r_vector</span> <span class="p">(</span><span class="n">n_points_final_grid</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">index_final_points</span> <span class="p">(</span><span class="mi">3</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">index_final_points_reverse</span> <span class="p">(</span><span class="n">n_points_integration_angular</span><span class="p">,</span><span class="n">n_points_radial_grid</span><span class="p">,</span><span class="n">nucl_num</span><span class="p">)</span>
|
|||
|
|
|
|||
|
|
|
|||
|
|
<span class="n">final_grid_points</span><span class="p">(</span><span class="mi">1</span><span class="p">:</span><span class="mi">3</span><span class="p">,</span><span class="n">j</span><span class="p">)</span> <span class="o">=</span> <span class="p">(</span><span class="o">/</span> <span class="n">x</span><span class="p">,</span> <span class="n">y</span><span class="p">,</span> <span class="n">z</span> <span class="o">/</span><span class="p">)</span> <span class="n">of</span> <span class="n">the</span> <span class="n">jth</span> <span class="n">grid</span> <span class="n">point</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>final_weight_at_r_vector(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions</p>
|
|||
|
|
<p>index_final_points(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point</p>
|
|||
|
|
<p>index_final_points_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.final_weight_at_r" title="final_weight_at_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_weight_at_r</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.grid_points_per_atom" title="grid_points_per_atom"><code class="xref c c-data docutils literal notranslate"><span class="pre">grid_points_per_atom</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.n_points_radial_grid" title="n_points_radial_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_radial_grid</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_grad_in_r_array" title="aos_grad_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_grad_in_r_array</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_lapl_in_r_array" title="aos_lapl_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_lapl_in_r_array</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.aos_sr_vc_alpha_lda_w" title="aos_sr_vc_alpha_lda_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_sr_vc_alpha_lda_w</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.aos_sr_vc_alpha_pbe_w" title="aos_sr_vc_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_sr_vc_alpha_pbe_w</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.aos_vc_alpha_lda_w" title="aos_vc_alpha_lda_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_vc_alpha_lda_w</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.aos_vc_alpha_pbe_w" title="aos_vc_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_vc_alpha_pbe_w</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.energy_sr_x_lda" title="energy_sr_x_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_sr_x_lda</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.energy_sr_x_pbe" title="energy_sr_x_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_sr_x_pbe</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.energy_x_lda" title="energy_x_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_x_lda</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.energy_x_pbe" title="energy_x_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_x_pbe</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.mos_in_r_array" title="mos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">mos_in_r_array</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.one_e_dm_alpha_at_r" title="one_e_dm_alpha_at_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_alpha_at_r</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.one_e_dm_and_grad_alpha_in_r" title="one_e_dm_and_grad_alpha_in_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_and_grad_alpha_in_r</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.m_knowles">
|
|||
|
|
<code class="descname">m_knowles</code><a class="headerlink" href="#c.m_knowles" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">becke_numerical_grid/grid_becke.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="p">::</span> <span class="n">m_knowles</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>value of the “m” parameter in the equation (7) of the paper of Knowles (JCP, 104, 1996)</p>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.final_weight_at_r" title="final_weight_at_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_weight_at_r</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.grid_points_per_atom" title="grid_points_per_atom"><code class="xref c c-data docutils literal notranslate"><span class="pre">grid_points_per_atom</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.n_points_final_grid">
|
|||
|
|
<code class="descname">n_points_final_grid</code><a class="headerlink" href="#c.n_points_final_grid" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">becke_numerical_grid/grid_becke_vector.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="p">::</span> <span class="n">n_points_final_grid</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Number of points which are non zero</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.final_weight_at_r" title="final_weight_at_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_weight_at_r</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_points_radial_grid" title="n_points_radial_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_radial_grid</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_grad_in_r_array" title="aos_grad_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_grad_in_r_array</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.aos_lapl_in_r_array" title="aos_lapl_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_lapl_in_r_array</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.aos_sr_vc_alpha_lda_w" title="aos_sr_vc_alpha_lda_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_sr_vc_alpha_lda_w</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.aos_sr_vc_alpha_pbe_w" title="aos_sr_vc_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_sr_vc_alpha_pbe_w</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.aos_vc_alpha_lda_w" title="aos_vc_alpha_lda_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_vc_alpha_lda_w</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.aos_vc_alpha_pbe_w" title="aos_vc_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_vc_alpha_pbe_w</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.energy_sr_x_lda" title="energy_sr_x_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_sr_x_lda</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.energy_sr_x_pbe" title="energy_sr_x_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_sr_x_pbe</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.energy_x_lda" title="energy_x_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_x_lda</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.energy_x_pbe" title="energy_x_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_x_pbe</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.mos_grad_in_r_array" title="mos_grad_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">mos_grad_in_r_array</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.mos_in_r_array" title="mos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">mos_in_r_array</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.mos_lapl_in_r_array" title="mos_lapl_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">mos_lapl_in_r_array</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.one_e_dm_alpha_at_r" title="one_e_dm_alpha_at_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_alpha_at_r</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.one_e_dm_and_grad_alpha_in_r" title="one_e_dm_and_grad_alpha_in_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_and_grad_alpha_in_r</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.potential_sr_c_alpha_ao_lda" title="potential_sr_c_alpha_ao_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_c_alpha_ao_lda</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.potential_sr_x_alpha_ao_lda" title="potential_sr_x_alpha_ao_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_x_alpha_ao_lda</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.potential_sr_x_alpha_ao_pbe" title="potential_sr_x_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_x_alpha_ao_pbe</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.potential_x_alpha_ao_lda" title="potential_x_alpha_ao_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_ao_lda</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.potential_x_alpha_ao_pbe" title="potential_x_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_ao_pbe</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.n_points_grid_per_atom">
|
|||
|
|
<code class="descname">n_points_grid_per_atom</code><a class="headerlink" href="#c.n_points_grid_per_atom" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">becke_numerical_grid/grid_becke.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="p">::</span> <span class="n">n_points_grid_per_atom</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Number of grid points per atom</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_points_radial_grid" title="n_points_radial_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_radial_grid</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.n_points_integration_angular">
|
|||
|
|
<code class="descname">n_points_integration_angular</code><a class="headerlink" href="#c.n_points_integration_angular" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">becke_numerical_grid/grid_becke.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="p">::</span> <span class="n">n_points_radial_grid</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">n_points_integration_angular</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>n_points_radial_grid = number of radial grid points per atom</p>
|
|||
|
|
<p>n_points_integration_angular = number of angular grid points per atom</p>
|
|||
|
|
<p>These numbers are automatically set by setting the grid_type_sgn parameter</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">grid_type_sgn</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.angular_quadrature_points" title="angular_quadrature_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">angular_quadrature_points</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.final_weight_at_r" title="final_weight_at_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_weight_at_r</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.grid_points_per_atom" title="grid_points_per_atom"><code class="xref c c-data docutils literal notranslate"><span class="pre">grid_points_per_atom</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.grid_points_radial" title="grid_points_radial"><code class="xref c c-data docutils literal notranslate"><span class="pre">grid_points_radial</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_points_grid_per_atom" title="n_points_grid_per_atom"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_grid_per_atom</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.one_e_dm_alpha_in_r" title="one_e_dm_alpha_in_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_alpha_in_r</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.weight_at_r" title="weight_at_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">weight_at_r</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.n_points_radial_grid">
|
|||
|
|
<code class="descname">n_points_radial_grid</code><a class="headerlink" href="#c.n_points_radial_grid" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">becke_numerical_grid/grid_becke.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="p">::</span> <span class="n">n_points_radial_grid</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">n_points_integration_angular</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>n_points_radial_grid = number of radial grid points per atom</p>
|
|||
|
|
<p>n_points_integration_angular = number of angular grid points per atom</p>
|
|||
|
|
<p>These numbers are automatically set by setting the grid_type_sgn parameter</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">grid_type_sgn</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.angular_quadrature_points" title="angular_quadrature_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">angular_quadrature_points</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.final_weight_at_r" title="final_weight_at_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_weight_at_r</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.grid_points_per_atom" title="grid_points_per_atom"><code class="xref c c-data docutils literal notranslate"><span class="pre">grid_points_per_atom</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.grid_points_radial" title="grid_points_radial"><code class="xref c c-data docutils literal notranslate"><span class="pre">grid_points_radial</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_points_grid_per_atom" title="n_points_grid_per_atom"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_grid_per_atom</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="dft_utils_in_r.html#c.one_e_dm_alpha_in_r" title="one_e_dm_alpha_in_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_alpha_in_r</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.weight_at_r" title="weight_at_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">weight_at_r</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.weight_at_r">
|
|||
|
|
<code class="descname">weight_at_r</code><a class="headerlink" href="#c.weight_at_r" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">becke_numerical_grid/grid_becke.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">weight_at_r</span> <span class="p">(</span><span class="n">n_points_integration_angular</span><span class="p">,</span><span class="n">n_points_radial_grid</span><span class="p">,</span><span class="n">nucl_num</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Weight function at grid points : w_n(r) according to the equation (22)
|
|||
|
|
of Becke original paper (JCP, 88, 1988)</p>
|
|||
|
|
<p>The “n” discrete variable represents the nucleis which in this array is
|
|||
|
|
represented by the last dimension and the points are labelled by the
|
|||
|
|
other dimensions.</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.grid_points_per_atom" title="grid_points_per_atom"><code class="xref c c-data docutils literal notranslate"><span class="pre">grid_points_per_atom</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.n_points_radial_grid" title="n_points_radial_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_radial_grid</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="nuclei.html#c.nucl_coord_transp" title="nucl_coord_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_coord_transp</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="nuclei.html#c.nucl_dist_inv" title="nucl_dist_inv"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_dist_inv</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="nuclei.html#c.slater_bragg_type_inter_distance_ua" title="slater_bragg_type_inter_distance_ua"><code class="xref c c-data docutils literal notranslate"><span class="pre">slater_bragg_type_inter_distance_ua</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.final_weight_at_r" title="final_weight_at_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_weight_at_r</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.weights_angular_points">
|
|||
|
|
<code class="descname">weights_angular_points</code><a class="headerlink" href="#c.weights_angular_points" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">becke_numerical_grid/grid_becke.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">angular_quadrature_points</span> <span class="p">(</span><span class="n">n_points_integration_angular</span><span class="p">,</span><span class="mi">3</span><span class="p">)</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">weights_angular_points</span> <span class="p">(</span><span class="n">n_points_integration_angular</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>weights and grid points for the integration on the angular variables on
|
|||
|
|
the unit sphere centered on (0,0,0)
|
|||
|
|
According to the LEBEDEV scheme</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_points_radial_grid" title="n_points_radial_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_radial_grid</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.final_weight_at_r" title="final_weight_at_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_weight_at_r</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.grid_points_per_atom" title="grid_points_per_atom"><code class="xref c c-data docutils literal notranslate"><span class="pre">grid_points_per_atom</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
</div>
|
|||
|
|
<div class="section" id="subroutines-functions">
|
|||
|
|
<h2>Subroutines / functions<a class="headerlink" href="#subroutines-functions" title="Permalink to this headline">¶</a></h2>
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.cell_function_becke:">
|
|||
|
|
<code class="descname">cell_function_becke:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.cell_function_becke:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">becke_numerical_grid/step_function_becke.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span> <span class="n">function</span> <span class="n">cell_function_becke</span><span class="p">(</span><span class="n">r</span><span class="p">,</span><span class="n">atom_number</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>atom_number :: atom on which the cell function of Becke (1988, JCP,88(4))
|
|||
|
|
r(1:3) :: x,y,z coordinantes of the current point</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="nuclei.html#c.nucl_dist_inv" title="nucl_dist_inv"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_dist_inv</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="nuclei.html#c.slater_bragg_type_inter_distance_ua" title="slater_bragg_type_inter_distance_ua"><code class="xref c c-data docutils literal notranslate"><span class="pre">slater_bragg_type_inter_distance_ua</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="nuclei.html#c.nucl_coord_transp" title="nucl_coord_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_coord_transp</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.derivative_knowles_function:">
|
|||
|
|
<code class="descname">derivative_knowles_function:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.derivative_knowles_function:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">becke_numerical_grid/integration_radial.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span> <span class="n">function</span> <span class="n">derivative_knowles_function</span><span class="p">(</span><span class="n">alpha</span><span class="p">,</span><span class="n">m</span><span class="p">,</span><span class="n">x</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Derivative of the function proposed by Knowles (JCP, 104, 1996) for distributing the radial points</p>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.example_becke_numerical_grid:">
|
|||
|
|
<code class="descname">example_becke_numerical_grid:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.example_becke_numerical_grid:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">becke_numerical_grid/example.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">example_becke_numerical_grid</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>subroutine that illustrates the main features available in becke_numerical_grid</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.final_weight_at_r" title="final_weight_at_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_weight_at_r</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.n_points_radial_grid" title="n_points_radial_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_radial_grid</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.grid_points_per_atom" title="grid_points_per_atom"><code class="xref c c-data docutils literal notranslate"><span class="pre">grid_points_per_atom</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="nuclei.html#c.nucl_coord" title="nucl_coord"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_coord</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.f_function_becke:">
|
|||
|
|
<code class="descname">f_function_becke:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.f_function_becke:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">becke_numerical_grid/step_function_becke.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span> <span class="n">function</span> <span class="n">f_function_becke</span><span class="p">(</span><span class="n">x</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.knowles_function:">
|
|||
|
|
<code class="descname">knowles_function:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.knowles_function:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">becke_numerical_grid/integration_radial.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span> <span class="n">function</span> <span class="n">knowles_function</span><span class="p">(</span><span class="n">alpha</span><span class="p">,</span><span class="n">m</span><span class="p">,</span><span class="n">x</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Function proposed by Knowles (JCP, 104, 1996) for distributing the radial points :
|
|||
|
|
the Log “m” function ( equation (7) in the paper )</p>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.step_function_becke:">
|
|||
|
|
<code class="descname">step_function_becke:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.step_function_becke:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">becke_numerical_grid/step_function_becke.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span> <span class="n">function</span> <span class="n">step_function_becke</span><span class="p">(</span><span class="n">x</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Step function of the Becke paper (1988, JCP,88(4))</p>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
</div>
|
|||
|
|
</div>
|
|||
|
|
|
|||
|
|
|
|||
|
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|
|||
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|
|||
|
|
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|
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|
|||
|
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|
|||
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|
|||
|
|
<div role="contentinfo">
|
|||
|
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<p>
|
|||
|
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© Copyright 2018, A. Scemama, E. Giner
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