<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN"> <html><head><meta name="robots" content="noindex"> <meta http-equiv="Content-Type" content="text/html;charset=iso-8859-1"> <title>integrator.h Source File</title> <link href="doxygen.css" rel="stylesheet" type="text/css"> </head><body bgcolor="#ffffff"> <!-- Generated by Doxygen 1.2.5 on Mon Oct 14 14:16:37 2002 --> <center> <a class="qindex" href="index.html">Main Page</a> <a class="qindex" href="hierarchy.html">Class Hierarchy</a> <a class="qindex" href="annotated.html">Compound List</a> <a class="qindex" href="files.html">File List</a> <a class="qindex" href="functions.html">Compound Members</a> <a class="qindex" href="pages.html">Related Pages</a> </center> <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 <cljanss@limitpt.com></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 <util/state/state.h></font> 00036 <font class="preprocessor">#include <util/group/thread.h></font> 00037 <font class="preprocessor">#include <chemistry/qc/dft/functional.h></font> 00038 <font class="preprocessor">#include <chemistry/qc/basis/extent.h></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<Wavefunction> wfn_; 00046 Ref<ShellExtent> extent_; 00047 00048 Ref<ThreadGrp> threadgrp_; 00049 Ref<MessageGrp> 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<DenFunctional> &func, 00074 <font class="keyword">const</font> RefSymmSCMatrix& densa, 00075 <font class="keyword">const</font> RefSymmSCMatrix& 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<KeyVal> &); 00086 <a class="code" href="class_sc__DenIntegrator.html#a0">DenIntegrator</a>(StateIn &); 00087 ~DenIntegrator(); 00088 <font class="keywordtype">void</font> <a class="code" href="class_sc__DenIntegrator.html#a4">save_data_state</a>(StateOut &); 00089 <a name="l00091"></a><a class="code" href="class_sc__DenIntegrator.html#a5">00091</a> Ref<Wavefunction> <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<Wavefunction> &); 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<DenFunctional> &, 00117 <font class="keyword">const</font> RefSymmSCMatrix& densa =0, 00118 <font class="keyword">const</font> RefSymmSCMatrix& 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<Molecule> mol_; 00129 <font class="keywordtype">double</font> tol_; 00130 00131 <font class="keywordtype">void</font> fd_w(<font class="keywordtype">int</font> icenter, SCVector3 &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<KeyVal> &); 00136 IntegrationWeight(StateIn &); 00137 ~IntegrationWeight(); 00138 <font class="keywordtype">void</font> <a class="code" href="class_sc__IntegrationWeight.html#a4">save_data_state</a>(StateOut &); 00139 00140 <font class="keywordtype">void</font> test(<font class="keywordtype">int</font> icenter, SCVector3 &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<Molecule> &, <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 &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&r, <font class="keywordtype">double</font> p, 00166 SCVector3&g); 00167 <font class="keywordtype">void</font> compute_grad_nu(<font class="keywordtype">int</font> gc, <font class="keywordtype">int</font> bc, SCVector3 &point, SCVector3 &grad); 00168 00169 <font class="keywordtype">double</font> compute_t(<font class="keywordtype">int</font> ic, <font class="keywordtype">int</font> jc, SCVector3 &point); 00170 <font class="keywordtype">double</font> compute_p(<font class="keywordtype">int</font> icenter, SCVector3&point); 00171 00172 <font class="keyword">public</font>: 00173 BeckeIntegrationWeight(); 00174 BeckeIntegrationWeight(<font class="keyword">const</font> Ref<KeyVal> &); 00175 BeckeIntegrationWeight(StateIn &); 00176 ~BeckeIntegrationWeight(); 00177 <font class="keywordtype">void</font> <a class="code" href="class_sc__BeckeIntegrationWeight.html#a4">save_data_state</a>(StateOut &); 00178 00179 <font class="keywordtype">void</font> <a class="code" href="class_sc__BeckeIntegrationWeight.html#a5">init</a>(<font class="keyword">const</font> Ref<Molecule> &, <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 &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<KeyVal> &); 00191 RadialIntegrator(StateIn &); 00192 ~RadialIntegrator(); 00193 <font class="keywordtype">void</font> <a class="code" href="class_sc__RadialIntegrator.html#a4">save_data_state</a>(StateOut &); 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> &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<KeyVal> &); 00207 AngularIntegrator(StateIn &); 00208 ~AngularIntegrator(); 00209 <font class="keywordtype">void</font> <a class="code" href="class_sc__AngularIntegrator.html#a4">save_data_state</a>(StateOut &); 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 &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<KeyVal> &); 00225 EulerMaclaurinRadialIntegrator(StateIn &); 00226 ~EulerMaclaurinRadialIntegrator(); 00227 <font class="keywordtype">void</font> <a class="code" href="class_sc__EulerMaclaurinRadialIntegrator.html#a5">save_data_state</a>(StateOut &); 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> &multiplier); 00231 00232 <font class="keywordtype">void</font> <a class="code" href="class_sc__EulerMaclaurinRadialIntegrator.html#a8">print</a>(std::ostream & =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<KeyVal> &); 00285 LebedevLaikovIntegrator(StateIn &); 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 &); 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 &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 & =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 &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<KeyVal> &); 00328 GaussLegendreAngularIntegrator(StateIn &); 00329 ~GaussLegendreAngularIntegrator(); 00330 <font class="keywordtype">void</font> <a class="code" href="class_sc__GaussLegendreAngularIntegrator.html#a4">save_data_state</a>(StateOut &); 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 &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 & =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<IntegrationWeight> weight_; 00353 Ref<RadialIntegrator> radial_user_; 00354 Ref<AngularIntegrator> angular_user_; 00355 Ref<AngularIntegrator> ***angular_grid_; 00356 Ref<RadialIntegrator> **radial_grid_; 00357 <font class="keyword">public</font>: 00358 RadialAngularIntegrator(); 00359 RadialAngularIntegrator(<font class="keyword">const</font> Ref<KeyVal> &); 00360 RadialAngularIntegrator(StateIn &); 00361 ~RadialAngularIntegrator(); 00362 <font class="keywordtype">void</font> <a class="code" href="class_sc__RadialAngularIntegrator.html#a4">save_data_state</a>(StateOut &); 00363 00364 <font class="keywordtype">void</font> <a class="code" href="class_sc__RadialAngularIntegrator.html#a5">integrate</a>(<font class="keyword">const</font> Ref<DenFunctional> &, 00365 <font class="keyword">const</font> RefSymmSCMatrix& densa =0, 00366 <font class="keyword">const</font> RefSymmSCMatrix& 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 & =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<KeyVal>& keyval); 00378 <font class="keywordtype">void</font> init_pruning_coefficients(<font class="keyword">const</font> Ref<KeyVal>& 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<IntegrationWeight> 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> </div></pre><hr> <address> <small> Generated at Mon Oct 14 14:16:37 2002 for <a href="http://aros.ca.sandia.gov/~cljanss/mpqc">MPQC</a> 2.1.2 using the documentation package <a href="http://www.stack.nl/~dimitri/doxygen/index.html">Doxygen</a> 1.2.5. </small> </address> </body> </html>