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<hr><h1>integrator.h</h1><div class="fragment"><pre>00001 <font class="comment">//</font>
00002 <font class="comment">// integrator.h --- definition of the electron density integrator</font>
00003 <font class="comment">//</font>
00004 <font class="comment">// Copyright (C) 1997 Limit Point Systems, Inc.</font>
00005 <font class="comment">//</font>
00006 <font class="comment">// Author: Curtis Janssen &lt;cljanss@limitpt.com&gt;</font>
00007 <font class="comment">// Maintainer: LPS</font>
00008 <font class="comment">//</font>
00009 <font class="comment">// This file is part of the SC Toolkit.</font>
00010 <font class="comment">//</font>
00011 <font class="comment">// The SC Toolkit is free software; you can redistribute it and/or modify</font>
00012 <font class="comment">// it under the terms of the GNU Library General Public License as published by</font>
00013 <font class="comment">// the Free Software Foundation; either version 2, or (at your option)</font>
00014 <font class="comment">// any later version.</font>
00015 <font class="comment">//</font>
00016 <font class="comment">// The SC Toolkit is distributed in the hope that it will be useful,</font>
00017 <font class="comment">// but WITHOUT ANY WARRANTY; without even the implied warranty of</font>
00018 <font class="comment">// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the</font>
00019 <font class="comment">// GNU Library General Public License for more details.</font>
00020 <font class="comment">//</font>
00021 <font class="comment">// You should have received a copy of the GNU Library General Public License</font>
00022 <font class="comment">// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to</font>
00023 <font class="comment">// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.</font>
00024 <font class="comment">//</font>
00025 <font class="comment">// The U.S. Government is granted a limited license as per AL 91-7.</font>
00026 <font class="comment">//</font>
00027 
00028 <font class="preprocessor">#ifndef _chemistry_qc_dft_integrator_h</font>
00029 <font class="preprocessor"></font><font class="preprocessor">#define _chemistry_qc_dft_integrator_h</font>
00030 <font class="preprocessor"></font>
00031 <font class="preprocessor">#ifdef __GNUC__</font>
00032 <font class="preprocessor"></font><font class="preprocessor">#pragma interface</font>
00033 <font class="preprocessor"></font><font class="preprocessor">#endif</font>
00034 <font class="preprocessor"></font>
00035 <font class="preprocessor">#include &lt;util/state/state.h&gt;</font>
00036 <font class="preprocessor">#include &lt;util/group/thread.h&gt;</font>
00037 <font class="preprocessor">#include &lt;chemistry/qc/dft/functional.h&gt;</font>
00038 <font class="preprocessor">#include &lt;chemistry/qc/basis/extent.h&gt;</font>
00039 
00040 <font class="keyword">namespace </font>sc {
00041 
<a name="l00043"></a><a class="code" href="class_sc__DenIntegrator.html">00043</a> <font class="keyword">class </font>DenIntegrator: <font class="keyword">virtual</font> <font class="keyword">public</font> SavableState {
00044   <font class="keyword">protected</font>:
00045     Ref&lt;Wavefunction&gt; wfn_;
00046     Ref&lt;ShellExtent&gt; extent_;
00047 
00048     Ref&lt;ThreadGrp&gt; threadgrp_;
00049     Ref&lt;MessageGrp&gt; messagegrp_;
00050 
00051     <font class="keywordtype">double</font> value_;
00052     <font class="keywordtype">double</font> accuracy_;
00053 
00054     <font class="keywordtype">double</font> *alpha_vmat_;
00055     <font class="keywordtype">double</font> *beta_vmat_;
00056 
00057     <font class="keywordtype">double</font> *alpha_dmat_;
00058     <font class="keywordtype">double</font> *beta_dmat_;
00059     <font class="keywordtype">double</font> *dmat_bound_;
00060 
00061     <font class="keywordtype">int</font> spin_polarized_;
00062 
00063     <font class="keywordtype">int</font> need_density_; <font class="comment">// specialization must set to 1 if it needs density_</font>
00064     <font class="keywordtype">double</font> density_;
00065     <font class="keywordtype">int</font> nbasis_;
00066     <font class="keywordtype">int</font> nshell_;
00067     <font class="keywordtype">int</font> natom_;
00068     <font class="keywordtype">int</font> compute_potential_integrals_; <font class="comment">// 1 if potential integrals are needed</font>
00069 
00070     <font class="keywordtype">int</font> linear_scaling_;
00071     <font class="keywordtype">int</font> use_dmat_bound_;
00072 
00073     <font class="keywordtype">void</font> init_integration(<font class="keyword">const</font> Ref&lt;DenFunctional&gt; &amp;func,
00074                           <font class="keyword">const</font> RefSymmSCMatrix&amp; densa,
00075                           <font class="keyword">const</font> RefSymmSCMatrix&amp; densb,
00076                           <font class="keywordtype">double</font> *nuclear_gradient);
00077     <font class="keywordtype">void</font> done_integration();
00078 
00079     <font class="keywordtype">void</font> init_object();
00080   <font class="keyword">public</font>:
00082     <a class="code" href="class_sc__DenIntegrator.html#a0">DenIntegrator</a>();
00084     <a class="code" href="class_sc__DenIntegrator.html#a0">DenIntegrator</a>(<font class="keyword">const</font> Ref&lt;KeyVal&gt; &amp;);
00086     <a class="code" href="class_sc__DenIntegrator.html#a0">DenIntegrator</a>(StateIn &amp;);
00087     ~DenIntegrator();
00088     <font class="keywordtype">void</font> <a class="code" href="class_sc__DenIntegrator.html#a4">save_data_state</a>(StateOut &amp;);
00089 
<a name="l00091"></a><a class="code" href="class_sc__DenIntegrator.html#a5">00091</a>     Ref&lt;Wavefunction&gt; <a class="code" href="class_sc__DenIntegrator.html#a5">wavefunction</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> wfn_; }
<a name="l00093"></a><a class="code" href="class_sc__DenIntegrator.html#a6">00093</a>     <font class="keywordtype">double</font> <a class="code" href="class_sc__DenIntegrator.html#a6">value</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> value_; }
00094 
<a name="l00096"></a><a class="code" href="class_sc__DenIntegrator.html#a7">00096</a>     <font class="keywordtype">void</font> <a class="code" href="class_sc__DenIntegrator.html#a7">set_accuracy</a>(<font class="keywordtype">double</font> a)<font class="keyword"> </font>{ accuracy_ = a; }
00097     <font class="keywordtype">double</font> get_accuracy(<font class="keywordtype">void</font>)<font class="keyword"> </font>{<font class="keywordflow">return</font> accuracy_; }
00100     <font class="keywordtype">void</font> <a class="code" href="class_sc__DenIntegrator.html#a9">set_compute_potential_integrals</a>(<font class="keywordtype">int</font>);
<a name="l00103"></a><a class="code" href="class_sc__DenIntegrator.html#a10">00103</a>     <font class="keyword">const</font> <font class="keywordtype">double</font> *<a class="code" href="class_sc__DenIntegrator.html#a10">alpha_vmat</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> alpha_vmat_; }
<a name="l00106"></a><a class="code" href="class_sc__DenIntegrator.html#a11">00106</a>     <font class="keyword">const</font> <font class="keywordtype">double</font> *<a class="code" href="class_sc__DenIntegrator.html#a11">beta_vmat</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> beta_vmat_; }
00107 
00110     <font class="keyword">virtual</font> <font class="keywordtype">void</font> <a class="code" href="class_sc__DenIntegrator.html#a12">init</a>(<font class="keyword">const</font> Ref&lt;Wavefunction&gt; &amp;);
00112     <font class="keyword">virtual</font> <font class="keywordtype">void</font> <a class="code" href="class_sc__DenIntegrator.html#a13">done</a>();
00116     <font class="keyword">virtual</font> <font class="keywordtype">void</font> <a class="code" href="class_sc__DenIntegrator.html#a14">integrate</a>(<font class="keyword">const</font> Ref&lt;DenFunctional&gt; &amp;,
00117                            <font class="keyword">const</font> RefSymmSCMatrix&amp; densa =0,
00118                            <font class="keyword">const</font> RefSymmSCMatrix&amp; densb =0,
00119                            <font class="keywordtype">double</font> *nuclear_grad = 0) = 0;
00120 };
00121 
00122 
<a name="l00124"></a><a class="code" href="class_sc__IntegrationWeight.html">00124</a> <font class="keyword">class </font>IntegrationWeight: <font class="keyword">virtual</font> <font class="keyword">public</font> SavableState {
00125 
00126   <font class="keyword">protected</font>:
00127 
00128     Ref&lt;Molecule&gt; mol_;
00129     <font class="keywordtype">double</font> tol_;
00130 
00131     <font class="keywordtype">void</font> fd_w(<font class="keywordtype">int</font> icenter, SCVector3 &amp;point, <font class="keywordtype">double</font> *fd_grad_w);
00132 
00133   <font class="keyword">public</font>:
00134     IntegrationWeight();
00135     IntegrationWeight(<font class="keyword">const</font> Ref&lt;KeyVal&gt; &amp;);
00136     IntegrationWeight(StateIn &amp;);
00137     ~IntegrationWeight();
00138     <font class="keywordtype">void</font> <a class="code" href="class_sc__IntegrationWeight.html#a4">save_data_state</a>(StateOut &amp;);
00139 
00140     <font class="keywordtype">void</font> test(<font class="keywordtype">int</font> icenter, SCVector3 &amp;point);
00141     <font class="keywordtype">void</font> test();
00142 
00144     <font class="keyword">virtual</font> <font class="keywordtype">void</font> <a class="code" href="class_sc__IntegrationWeight.html#a7">init</a>(<font class="keyword">const</font> Ref&lt;Molecule&gt; &amp;, <font class="keywordtype">double</font> tolerance);
00146     <font class="keyword">virtual</font> <font class="keywordtype">void</font> <a class="code" href="class_sc__IntegrationWeight.html#a8">done</a>();
00151     <font class="keyword">virtual</font> <font class="keywordtype">double</font> <a class="code" href="class_sc__IntegrationWeight.html#a9">w</a>(<font class="keywordtype">int</font> center, SCVector3 &amp;point, <font class="keywordtype">double</font> *grad_w = 0) = 0;
00152 };
00153 
00154 
<a name="l00156"></a><a class="code" href="class_sc__BeckeIntegrationWeight.html">00156</a> <font class="keyword">class </font>BeckeIntegrationWeight: <font class="keyword">public</font> IntegrationWeight {
00157 
00158     <font class="keywordtype">int</font> ncenters;
00159     SCVector3 *centers;
00160     <font class="keywordtype">double</font> *atomic_radius;
00161 
00162     <font class="keywordtype">double</font> **a_mat;
00163     <font class="keywordtype">double</font> **oorab;
00164 
00165     <font class="keywordtype">void</font> compute_grad_p(<font class="keywordtype">int</font> gc, <font class="keywordtype">int</font> ic, <font class="keywordtype">int</font> wc, SCVector3&amp;r, <font class="keywordtype">double</font> p,
00166                            SCVector3&amp;g);
00167     <font class="keywordtype">void</font> compute_grad_nu(<font class="keywordtype">int</font> gc, <font class="keywordtype">int</font> bc, SCVector3 &amp;point, SCVector3 &amp;grad);
00168 
00169     <font class="keywordtype">double</font> compute_t(<font class="keywordtype">int</font> ic, <font class="keywordtype">int</font> jc, SCVector3 &amp;point);
00170     <font class="keywordtype">double</font> compute_p(<font class="keywordtype">int</font> icenter, SCVector3&amp;point);
00171 
00172   <font class="keyword">public</font>:
00173     BeckeIntegrationWeight();
00174     BeckeIntegrationWeight(<font class="keyword">const</font> Ref&lt;KeyVal&gt; &amp;);
00175     BeckeIntegrationWeight(StateIn &amp;);
00176     ~BeckeIntegrationWeight();
00177     <font class="keywordtype">void</font> <a class="code" href="class_sc__BeckeIntegrationWeight.html#a4">save_data_state</a>(StateOut &amp;);
00178 
00179     <font class="keywordtype">void</font> <a class="code" href="class_sc__BeckeIntegrationWeight.html#a5">init</a>(<font class="keyword">const</font> Ref&lt;Molecule&gt; &amp;, <font class="keywordtype">double</font> tolerance);
00180     <font class="keywordtype">void</font> <a class="code" href="class_sc__BeckeIntegrationWeight.html#a6">done</a>();
00181     <font class="keywordtype">double</font> <a class="code" href="class_sc__BeckeIntegrationWeight.html#a7">w</a>(<font class="keywordtype">int</font> center, SCVector3 &amp;point, <font class="keywordtype">double</font> *grad_w = 0);
00182 };
00183 
<a name="l00185"></a><a class="code" href="class_sc__RadialIntegrator.html">00185</a> <font class="keyword">class </font>RadialIntegrator: <font class="keyword">virtual</font> <font class="keyword">public</font> SavableState {
00186   <font class="keyword">protected</font>:
00187     <font class="keywordtype">int</font> nr_;
00188   <font class="keyword">public</font>:
00189     RadialIntegrator();
00190     RadialIntegrator(<font class="keyword">const</font> Ref&lt;KeyVal&gt; &amp;);
00191     RadialIntegrator(StateIn &amp;);
00192     ~RadialIntegrator();
00193     <font class="keywordtype">void</font> <a class="code" href="class_sc__RadialIntegrator.html#a4">save_data_state</a>(StateOut &amp;);
00194 
00195     <font class="keyword">virtual</font> <font class="keywordtype">int</font> nr() <font class="keyword">const</font> = 0;
00196     <font class="keyword">virtual</font> <font class="keywordtype">double</font> radial_value(<font class="keywordtype">int</font> ir, <font class="keywordtype">int</font> nr, <font class="keywordtype">double</font> radii,
00197                                 <font class="keywordtype">double</font> &amp;multiplier) = 0;
00198 };
00199 
00200 
<a name="l00202"></a><a class="code" href="class_sc__AngularIntegrator.html">00202</a> <font class="keyword">class </font>AngularIntegrator: <font class="keyword">virtual</font> <font class="keyword">public</font> SavableState{
00203   <font class="keyword">protected</font>:
00204   <font class="keyword">public</font>:
00205     AngularIntegrator();
00206     AngularIntegrator(<font class="keyword">const</font> Ref&lt;KeyVal&gt; &amp;);
00207     AngularIntegrator(StateIn &amp;);
00208     ~AngularIntegrator();
00209     <font class="keywordtype">void</font> <a class="code" href="class_sc__AngularIntegrator.html#a4">save_data_state</a>(StateOut &amp;);
00210 
00211     <font class="keyword">virtual</font> <font class="keywordtype">int</font> nw(<font class="keywordtype">void</font>) <font class="keyword">const</font> = 0;
00212     <font class="keyword">virtual</font> <font class="keywordtype">int</font> num_angular_points(<font class="keywordtype">double</font> r_value, <font class="keywordtype">int</font> ir) = 0;
00213     <font class="keyword">virtual</font> <font class="keywordtype">double</font> angular_point_cartesian(<font class="keywordtype">int</font> iangular, <font class="keywordtype">double</font> r,
00214         SCVector3 &amp;integration_point) <font class="keyword">const</font> = 0;
00215 };
00216 
00217 
<a name="l00220"></a><a class="code" href="class_sc__EulerMaclaurinRadialIntegrator.html">00220</a> <font class="keyword">class </font>EulerMaclaurinRadialIntegrator: <font class="keyword">public</font> RadialIntegrator {
00221   <font class="keyword">public</font>:
00222     EulerMaclaurinRadialIntegrator();
00223     EulerMaclaurinRadialIntegrator(<font class="keywordtype">int</font> i);
00224     EulerMaclaurinRadialIntegrator(<font class="keyword">const</font> Ref&lt;KeyVal&gt; &amp;);
00225     EulerMaclaurinRadialIntegrator(StateIn &amp;);
00226     ~EulerMaclaurinRadialIntegrator();
00227     <font class="keywordtype">void</font> <a class="code" href="class_sc__EulerMaclaurinRadialIntegrator.html#a5">save_data_state</a>(StateOut &amp;);
00228 
00229     <font class="keywordtype">int</font> nr() <font class="keyword">const</font>;
00230     <font class="keywordtype">double</font> radial_value(<font class="keywordtype">int</font> ir, <font class="keywordtype">int</font> nr, <font class="keywordtype">double</font> radii, <font class="keywordtype">double</font> &amp;multiplier);
00231 
00232     <font class="keywordtype">void</font> <a class="code" href="class_sc__EulerMaclaurinRadialIntegrator.html#a8">print</a>(std::ostream &amp; =ExEnv::out0()) <font class="keyword">const</font>;
00233 };
00234 
<a name="l00276"></a><a class="code" href="class_sc__LebedevLaikovIntegrator.html">00276</a> <font class="keyword">class </font>LebedevLaikovIntegrator: <font class="keyword">public</font> AngularIntegrator {
00277   <font class="keyword">protected</font>:
00278     <font class="keywordtype">int</font> npoint_;
00279     <font class="keywordtype">double</font> *x_, *y_, *z_, *w_;
00280     
00281     <font class="keywordtype">void</font> init(<font class="keywordtype">int</font> n);
00282   <font class="keyword">public</font>:
00283     LebedevLaikovIntegrator();
00284     LebedevLaikovIntegrator(<font class="keyword">const</font> Ref&lt;KeyVal&gt; &amp;);
00285     LebedevLaikovIntegrator(StateIn &amp;);
00286     LebedevLaikovIntegrator(<font class="keywordtype">int</font>);
00287     ~LebedevLaikovIntegrator();
00288     <font class="keywordtype">void</font> <a class="code" href="class_sc__LebedevLaikovIntegrator.html#a5">save_data_state</a>(StateOut &amp;);
00289 
00290     <font class="keywordtype">int</font> nw(<font class="keywordtype">void</font>) <font class="keyword">const</font>;
00291     <font class="keywordtype">int</font> num_angular_points(<font class="keywordtype">double</font> r_value, <font class="keywordtype">int</font> ir);
00292     <font class="keywordtype">double</font> angular_point_cartesian(<font class="keywordtype">int</font> iangular, <font class="keywordtype">double</font> r,
00293                                    SCVector3 &amp;integration_point) <font class="keyword">const</font>;
00294     <font class="keywordtype">void</font> <a class="code" href="class_sc__LebedevLaikovIntegrator.html#a9">print</a>(std::ostream &amp; =ExEnv::out0()) <font class="keyword">const</font>;
00295 };
00296 
<a name="l00299"></a><a class="code" href="class_sc__GaussLegendreAngularIntegrator.html">00299</a> <font class="keyword">class </font>GaussLegendreAngularIntegrator: <font class="keyword">public</font> AngularIntegrator {
00300   <font class="keyword">protected</font>:
00301     <font class="keywordtype">int</font> ntheta_;
00302     <font class="keywordtype">int</font> nphi_;
00303     <font class="keywordtype">int</font> Ktheta_;
00304     <font class="keywordtype">int</font> ntheta_r_;
00305     <font class="keywordtype">int</font> nphi_r_;
00306     <font class="keywordtype">int</font> Ktheta_r_;
00307     <font class="keywordtype">double</font> *theta_quad_weights_;
00308     <font class="keywordtype">double</font> *theta_quad_points_;
00309 
00310     <font class="keywordtype">int</font> get_ntheta(<font class="keywordtype">void</font>) <font class="keyword">const</font>;
00311     <font class="keywordtype">void</font> set_ntheta(<font class="keywordtype">int</font> i);
00312     <font class="keywordtype">int</font> get_nphi(<font class="keywordtype">void</font>) <font class="keyword">const</font>;
00313     <font class="keywordtype">void</font> set_nphi(<font class="keywordtype">int</font> i);
00314     <font class="keywordtype">int</font> get_Ktheta(<font class="keywordtype">void</font>) <font class="keyword">const</font>;
00315     <font class="keywordtype">void</font> set_Ktheta(<font class="keywordtype">int</font> i);
00316     <font class="keywordtype">int</font> get_ntheta_r(<font class="keywordtype">void</font>) <font class="keyword">const</font>;
00317     <font class="keywordtype">void</font> set_ntheta_r(<font class="keywordtype">int</font> i);
00318     <font class="keywordtype">int</font> get_nphi_r(<font class="keywordtype">void</font>) <font class="keyword">const</font>;
00319     <font class="keywordtype">void</font> set_nphi_r(<font class="keywordtype">int</font> i);
00320     <font class="keywordtype">int</font> get_Ktheta_r(<font class="keywordtype">void</font>) <font class="keyword">const</font>;
00321     <font class="keywordtype">void</font> set_Ktheta_r(<font class="keywordtype">int</font> i);
00322     <font class="keywordtype">int</font> nw(<font class="keywordtype">void</font>) <font class="keyword">const</font>;
00323     <font class="keywordtype">double</font> sin_theta(SCVector3 &amp;point) <font class="keyword">const</font>;
00324     <font class="keywordtype">void</font> gauleg(<font class="keywordtype">double</font> x1, <font class="keywordtype">double</font> x2, <font class="keywordtype">int</font> n);    
00325   <font class="keyword">public</font>:
00326     GaussLegendreAngularIntegrator();
00327     GaussLegendreAngularIntegrator(<font class="keyword">const</font> Ref&lt;KeyVal&gt; &amp;);
00328     GaussLegendreAngularIntegrator(StateIn &amp;);
00329     ~GaussLegendreAngularIntegrator();
00330     <font class="keywordtype">void</font> <a class="code" href="class_sc__GaussLegendreAngularIntegrator.html#a4">save_data_state</a>(StateOut &amp;);
00331     
00332     <font class="keywordtype">int</font> num_angular_points(<font class="keywordtype">double</font> r_value, <font class="keywordtype">int</font> ir);
00333     <font class="keywordtype">double</font> angular_point_cartesian(<font class="keywordtype">int</font> iangular, <font class="keywordtype">double</font> r,
00334         SCVector3 &amp;integration_point) <font class="keyword">const</font>;
00335     <font class="keywordtype">void</font> <a class="code" href="class_sc__GaussLegendreAngularIntegrator.html#a7">print</a>(std::ostream &amp; =ExEnv::out0()) <font class="keyword">const</font>;
00336 };
00337 
<a name="l00340"></a><a class="code" href="class_sc__RadialAngularIntegrator.html">00340</a> <font class="keyword">class </font>RadialAngularIntegrator: <font class="keyword">public</font> DenIntegrator {
00341   <font class="keyword">private</font>:
00342     <font class="keywordtype">int</font> prune_grid_;
00343     <font class="keywordtype">double</font> **Alpha_coeffs_;
00344     <font class="keywordtype">int</font> gridtype_;
00345     <font class="keywordtype">int</font> **nr_points_, *xcoarse_l_;
00346     <font class="keywordtype">int</font> npruned_partitions_;
00347     <font class="keywordtype">double</font> *grid_accuracy_;
00348     <font class="keywordtype">int</font> dynamic_grids_;
00349     <font class="keywordtype">int</font> natomic_rows_;
00350     <font class="keywordtype">int</font> max_gridtype_;
00351   <font class="keyword">protected</font>:
00352     Ref&lt;IntegrationWeight&gt; weight_;
00353     Ref&lt;RadialIntegrator&gt; radial_user_;
00354     Ref&lt;AngularIntegrator&gt; angular_user_;
00355     Ref&lt;AngularIntegrator&gt; ***angular_grid_;
00356     Ref&lt;RadialIntegrator&gt; **radial_grid_;
00357   <font class="keyword">public</font>:
00358     RadialAngularIntegrator();
00359     RadialAngularIntegrator(<font class="keyword">const</font> Ref&lt;KeyVal&gt; &amp;);
00360     RadialAngularIntegrator(StateIn &amp;);
00361     ~RadialAngularIntegrator();
00362     <font class="keywordtype">void</font> <a class="code" href="class_sc__RadialAngularIntegrator.html#a4">save_data_state</a>(StateOut &amp;);
00363 
00364     <font class="keywordtype">void</font> <a class="code" href="class_sc__RadialAngularIntegrator.html#a5">integrate</a>(<font class="keyword">const</font> Ref&lt;DenFunctional&gt; &amp;,
00365                    <font class="keyword">const</font> RefSymmSCMatrix&amp; densa =0,
00366                    <font class="keyword">const</font> RefSymmSCMatrix&amp; densb =0,
00367                    <font class="keywordtype">double</font> *nuclear_gradient = 0);
00368     <font class="keywordtype">void</font> <a class="code" href="class_sc__RadialAngularIntegrator.html#a6">print</a>(std::ostream &amp; =ExEnv::out0()) <font class="keyword">const</font>;
00369     AngularIntegrator *get_angular_grid(<font class="keywordtype">double</font> radius, <font class="keywordtype">double</font> atomic_radius,
00370                                         <font class="keywordtype">int</font> charge, <font class="keywordtype">int</font> deriv_order);
00371     RadialIntegrator *get_radial_grid(<font class="keywordtype">int</font> charge, <font class="keywordtype">int</font> deriv_order);
00372     <font class="keywordtype">void</font> init_default_grids(<font class="keywordtype">void</font>);
00373     <font class="keywordtype">int</font> angular_grid_offset(<font class="keywordtype">int</font> i);
00374     <font class="keywordtype">void</font> set_grids(<font class="keywordtype">void</font>);
00375     <font class="keywordtype">int</font> get_atomic_row(<font class="keywordtype">int</font> i);
00376     <font class="keywordtype">void</font> init_parameters(<font class="keywordtype">void</font>);
00377     <font class="keywordtype">void</font> init_parameters(<font class="keyword">const</font> Ref&lt;KeyVal&gt;&amp; keyval);
00378     <font class="keywordtype">void</font> init_pruning_coefficients(<font class="keyword">const</font> Ref&lt;KeyVal&gt;&amp; keyval);
00379     <font class="keywordtype">void</font> init_pruning_coefficients(<font class="keywordtype">void</font>);
00380     <font class="keywordtype">void</font> init_alpha_coefficients(<font class="keywordtype">void</font>);
00381     <font class="keywordtype">int</font> select_dynamic_grid(<font class="keywordtype">void</font>);
00382     Ref&lt;IntegrationWeight&gt; weight()<font class="keyword"> </font>{ <font class="keywordflow">return</font> weight_; }
00383 };
00384 
00385 }
00386     
00387 <font class="preprocessor">#endif</font>
00388 <font class="preprocessor"></font>
00389 <font class="comment">// Local Variables:</font>
00390 <font class="comment">// mode: c++</font>
00391 <font class="comment">// c-file-style: "CLJ"</font>
00392 <font class="comment">// End:</font>
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