<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN"> <html><head><meta http-equiv="Content-Type" content="text/html;charset=UTF-8"> <title>MPQC: gaussshell.h Source File</title> <link href="tabs.css" rel="stylesheet" type="text/css"> <link href="doxygen.css" rel="stylesheet" type="text/css"> </head><body> <!-- Generated by Doxygen 1.5.9 --> <div class="navigation" id="top"> <div class="tabs"> <ul> <li><a href="index.html"><span>Main Page</span></a></li> <li><a href="pages.html"><span>Related Pages</span></a></li> <li><a href="annotated.html"><span>Classes</span></a></li> <li class="current"><a href="files.html"><span>Files</span></a></li> </ul> </div> <div class="tabs"> <ul> <li><a href="files.html"><span>File List</span></a></li> </ul> </div> <h1>gaussshell.h</h1><div class="fragment"><pre class="fragment"><a name="l00001"></a>00001 <span class="comment">//</span> <a name="l00002"></a>00002 <span class="comment">// gaussshell.h</span> <a name="l00003"></a>00003 <span class="comment">//</span> <a name="l00004"></a>00004 <span class="comment">// Copyright (C) 1996 Limit Point Systems, Inc.</span> <a name="l00005"></a>00005 <span class="comment">//</span> <a name="l00006"></a>00006 <span class="comment">// Author: Curtis Janssen <cljanss@limitpt.com></span> <a name="l00007"></a>00007 <span class="comment">// Maintainer: LPS</span> <a name="l00008"></a>00008 <span class="comment">//</span> <a name="l00009"></a>00009 <span class="comment">// This file is part of the SC Toolkit.</span> <a name="l00010"></a>00010 <span class="comment">//</span> <a name="l00011"></a>00011 <span class="comment">// The SC Toolkit is free software; you can redistribute it and/or modify</span> <a name="l00012"></a>00012 <span class="comment">// it under the terms of the GNU Library General Public License as published by</span> <a name="l00013"></a>00013 <span class="comment">// the Free Software Foundation; either version 2, or (at your option)</span> <a name="l00014"></a>00014 <span class="comment">// any later version.</span> <a name="l00015"></a>00015 <span class="comment">//</span> <a name="l00016"></a>00016 <span class="comment">// The SC Toolkit is distributed in the hope that it will be useful,</span> <a name="l00017"></a>00017 <span class="comment">// but WITHOUT ANY WARRANTY; without even the implied warranty of</span> <a name="l00018"></a>00018 <span class="comment">// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the</span> <a name="l00019"></a>00019 <span class="comment">// GNU Library General Public License for more details.</span> <a name="l00020"></a>00020 <span class="comment">//</span> <a name="l00021"></a>00021 <span class="comment">// You should have received a copy of the GNU Library General Public License</span> <a name="l00022"></a>00022 <span class="comment">// along with the SC Toolkit; see the file COPYING.LIB. If not, write to</span> <a name="l00023"></a>00023 <span class="comment">// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.</span> <a name="l00024"></a>00024 <span class="comment">//</span> <a name="l00025"></a>00025 <span class="comment">// The U.S. Government is granted a limited license as per AL 91-7.</span> <a name="l00026"></a>00026 <span class="comment">//</span> <a name="l00027"></a>00027 <a name="l00028"></a>00028 <span class="preprocessor">#ifndef _chemistry_qc_basis_gaussshell_h</span> <a name="l00029"></a>00029 <span class="preprocessor"></span><span class="preprocessor">#define _chemistry_qc_basis_gaussshell_h</span> <a name="l00030"></a>00030 <span class="preprocessor"></span> <a name="l00031"></a>00031 <span class="preprocessor">#ifdef __GNUC__</span> <a name="l00032"></a>00032 <span class="preprocessor"></span><span class="preprocessor">#pragma interface</span> <a name="l00033"></a>00033 <span class="preprocessor"></span><span class="preprocessor">#endif</span> <a name="l00034"></a>00034 <span class="preprocessor"></span> <a name="l00035"></a>00035 <span class="preprocessor">#include <iostream></span> <a name="l00036"></a>00036 <span class="preprocessor">#include <util/state/state.h></span> <a name="l00037"></a>00037 <span class="preprocessor">#include <math/scmat/vector3.h></span> <a name="l00038"></a>00038 <span class="preprocessor">#include <util/keyval/keyval.h></span> <a name="l00039"></a>00039 <a name="l00040"></a>00040 <span class="keyword">namespace </span>sc { <a name="l00041"></a>00041 <a name="l00042"></a>00042 <span class="keyword">class </span>CartesianIter; <a name="l00043"></a>00043 <span class="keyword">class </span>SphericalTransformIter; <a name="l00044"></a>00044 <span class="keyword">class </span>Integral; <a name="l00045"></a>00045 <a name="l00047"></a><a class="code" href="classsc_1_1GaussianShell.html">00047</a> <span class="keyword">class </span><a class="code" href="classsc_1_1GaussianShell.html" title="A Gaussian orbital shell.">GaussianShell</a>: <span class="keyword">public</span> <a class="code" href="classsc_1_1SavableState.html" title="Base class for objects that can save/restore state.">SavableState</a> <a name="l00048"></a>00048 { <a name="l00049"></a>00049 <span class="keyword">public</span>: <a name="l00050"></a>00050 <span class="keyword">enum</span> PrimitiveType { Normalized, Unnormalized }; <a name="l00051"></a>00051 <span class="keyword">enum</span> GaussianType { Cartesian, Pure }; <a name="l00052"></a>00052 <span class="keyword">private</span>: <a name="l00053"></a>00053 <span class="keywordtype">int</span> nprim; <a name="l00054"></a>00054 <span class="keywordtype">int</span> ncon; <a name="l00055"></a>00055 <span class="keywordtype">int</span>* l; <a name="l00056"></a>00056 <span class="keywordtype">int</span>* puream; <a name="l00057"></a>00057 <span class="keywordtype">double</span>* exp; <a name="l00058"></a>00058 <span class="keywordtype">double</span>** coef; <span class="comment">// contraction coefficients for unnormalized primitives</span> <a name="l00059"></a>00059 <a name="l00060"></a>00060 <span class="comment">// computed data:</span> <a name="l00061"></a>00061 <span class="keywordtype">int</span> nfunc; <a name="l00062"></a>00062 <span class="keywordtype">int</span> min_am_; <a name="l00063"></a>00063 <span class="keywordtype">int</span> max_am_; <a name="l00064"></a>00064 <span class="keywordtype">int</span> ncart_; <a name="l00065"></a>00065 <span class="keywordtype">int</span> has_pure_; <a name="l00066"></a>00066 <span class="keywordtype">void</span> init_computed_data(); <a name="l00067"></a>00067 <a name="l00068"></a>00068 <span class="keywordtype">double</span> shell_normalization(<span class="keywordtype">int</span>); <a name="l00069"></a>00069 <span class="keywordtype">void</span> convert_coef(); <a name="l00070"></a>00070 <span class="keywordtype">void</span> normalize_shell(); <a name="l00071"></a>00071 PrimitiveType keyval_init(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<KeyVal></a>&,<span class="keywordtype">int</span>,<span class="keywordtype">int</span>); <a name="l00072"></a>00072 <span class="keyword">static</span> <span class="keyword">const</span> <span class="keywordtype">char</span>* amtypes; <a name="l00073"></a>00073 <span class="keyword">static</span> <span class="keyword">const</span> <span class="keywordtype">char</span>* AMTYPES; <a name="l00074"></a>00074 <a name="l00075"></a>00075 <span class="keywordtype">int</span> test_monobound(<span class="keywordtype">double</span> &r, <span class="keywordtype">double</span> &bound) <span class="keyword">const</span>; <a name="l00076"></a>00076 <span class="keyword">public</span>: <a name="l00097"></a>00097 <a class="code" href="classsc_1_1GaussianShell.html#020aab0cebfbedcb4feea1c3d6bd7322" title="A GaussianShell constructor.">GaussianShell</a>( <a name="l00098"></a>00098 <span class="keywordtype">int</span> ncn, <a name="l00099"></a>00099 <span class="keywordtype">int</span> nprm, <a name="l00100"></a>00100 <span class="keywordtype">double</span>* e, <a name="l00101"></a>00101 <span class="keywordtype">int</span>* <a class="code" href="classsc_1_1GaussianShell.html#4496bfea48b6e7d210f1d89ee2224b10" title="The angular momentum of the given contraction.">am</a>, <a name="l00102"></a>00102 <span class="keywordtype">int</span>* pure, <a name="l00103"></a>00103 <span class="keywordtype">double</span>** c, <a name="l00104"></a>00104 PrimitiveType pt = GaussianShell::Normalized, <a name="l00105"></a>00105 <span class="keywordtype">bool</span> do_normalize_shell = <span class="keyword">true</span>); <a name="l00110"></a>00110 <a class="code" href="classsc_1_1GaussianShell.html#020aab0cebfbedcb4feea1c3d6bd7322" title="A GaussianShell constructor.">GaussianShell</a>( <a name="l00111"></a>00111 <span class="keywordtype">int</span> ncn, <a name="l00112"></a>00112 <span class="keywordtype">int</span> nprm, <a name="l00113"></a>00113 <span class="keywordtype">double</span>* e, <a name="l00114"></a>00114 <span class="keywordtype">int</span>* am, <a name="l00115"></a>00115 GaussianType pure, <a name="l00116"></a>00116 <span class="keywordtype">double</span>** c, <a name="l00117"></a>00117 PrimitiveType pt = GaussianShell::Normalized); <a name="l00119"></a>00119 <a class="code" href="classsc_1_1GaussianShell.html#020aab0cebfbedcb4feea1c3d6bd7322" title="A GaussianShell constructor.">GaussianShell</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<KeyVal></a>&); <a name="l00121"></a>00121 <a class="code" href="classsc_1_1GaussianShell.html#020aab0cebfbedcb4feea1c3d6bd7322" title="A GaussianShell constructor.">GaussianShell</a>(<a class="code" href="classsc_1_1StateIn.html" title="Restores objects that derive from SavableState.">StateIn</a>&); <a name="l00125"></a>00125 <a class="code" href="classsc_1_1GaussianShell.html#020aab0cebfbedcb4feea1c3d6bd7322" title="A GaussianShell constructor.">GaussianShell</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<KeyVal></a>&,<span class="keywordtype">int</span> pure); <a name="l00126"></a>00126 ~<a class="code" href="classsc_1_1GaussianShell.html" title="A Gaussian orbital shell.">GaussianShell</a>(); <a name="l00127"></a>00127 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1GaussianShell.html#e7ccdc1502dddf50811eb7425350d8ea" title="Save the base classes (with save_data_state) and the members in the same order that...">save_data_state</a>(<a class="code" href="classsc_1_1StateOut.html" title="Serializes objects that derive from SavableState.">StateOut</a>&); <a name="l00129"></a><a class="code" href="classsc_1_1GaussianShell.html#a53d03adeed1a9b9f0b92385fa3f5c40">00129</a> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1GaussianShell.html#a53d03adeed1a9b9f0b92385fa3f5c40" title="The number of primitive Gaussian shells.">nprimitive</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> nprim; } <a name="l00131"></a><a class="code" href="classsc_1_1GaussianShell.html#efa6a0878a6e3354bf3fee0157977fb9">00131</a> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1GaussianShell.html#efa6a0878a6e3354bf3fee0157977fb9" title="The number of contractions formed from the primitives.">ncontraction</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> ncon; } <a name="l00133"></a><a class="code" href="classsc_1_1GaussianShell.html#cdf2ce1d357d3f9d9152fca3ee716d73">00133</a> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1GaussianShell.html#cdf2ce1d357d3f9d9152fca3ee716d73" title="The number of basis functions.">nfunction</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> nfunc; } <a name="l00135"></a><a class="code" href="classsc_1_1GaussianShell.html#3292f2500d97740ae64926f6efcc71af">00135</a> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1GaussianShell.html#3292f2500d97740ae64926f6efcc71af" title="The maximum angular momentum in the shell.">max_angular_momentum</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> max_am_; } <a name="l00137"></a><a class="code" href="classsc_1_1GaussianShell.html#660cbff3a2ac63a85b70284879631920">00137</a> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1GaussianShell.html#660cbff3a2ac63a85b70284879631920" title="The minimum angular momentum in the shell.">min_angular_momentum</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> min_am_; } <a name="l00139"></a>00139 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1GaussianShell.html#8802406b19641a066f68e7ee6c4acb55" title="The maximum number of Cartesian functions in any contraction.">max_cartesian</a>() <span class="keyword">const</span>; <a name="l00141"></a><a class="code" href="classsc_1_1GaussianShell.html#4496bfea48b6e7d210f1d89ee2224b10">00141</a> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1GaussianShell.html#4496bfea48b6e7d210f1d89ee2224b10" title="The angular momentum of the given contraction.">am</a>(<span class="keywordtype">int</span> con)<span class="keyword"> const </span>{ <span class="keywordflow">return</span> l[con]; } <a name="l00143"></a><a class="code" href="classsc_1_1GaussianShell.html#9c3993c6c7262e790e1911b29cf6337d">00143</a> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1GaussianShell.html#9c3993c6c7262e790e1911b29cf6337d" title="The maximum angular momentum of any contraction.">max_am</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> max_am_; } <a name="l00145"></a><a class="code" href="classsc_1_1GaussianShell.html#3083ea11535cdf295d80d3dd80e3646a">00145</a> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1GaussianShell.html#3083ea11535cdf295d80d3dd80e3646a" title="The minimum angular momentum of any contraction.">min_am</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> min_am_; } <a name="l00147"></a><a class="code" href="classsc_1_1GaussianShell.html#cdccde6905f8c9e43e6ba3ace70fc1da">00147</a> <span class="keywordtype">char</span> <a class="code" href="classsc_1_1GaussianShell.html#cdccde6905f8c9e43e6ba3ace70fc1da" title="The character symbol for the angular momentum of the given contraction.">amchar</a>(<span class="keywordtype">int</span> con)<span class="keyword"> const </span>{ <span class="keywordflow">return</span> amtypes[l[con]]; } <a name="l00149"></a>00149 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1GaussianShell.html#cdf2ce1d357d3f9d9152fca3ee716d73" title="The number of basis functions.">nfunction</a>(<span class="keywordtype">int</span> con) <span class="keyword">const</span>; <a name="l00151"></a><a class="code" href="classsc_1_1GaussianShell.html#fa0465dfd3a17183e7ee862b55a43983">00151</a> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1GaussianShell.html#fa0465dfd3a17183e7ee862b55a43983" title="The total number of functions if this shell was Cartesian.">ncartesian</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> ncart_; } <a name="l00154"></a>00154 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1GaussianShell.html#3b25cbcc070a33114aaba8e69b4a9fa6" title="The total number of Cartesian functions if this shift is applied to all of the angular...">ncartesian_with_aminc</a>(<span class="keywordtype">int</span> aminc) <span class="keyword">const</span>; <a name="l00156"></a><a class="code" href="classsc_1_1GaussianShell.html#3e97acaf7fdf52ae784f9f25d3d4301a">00156</a> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1GaussianShell.html#3e97acaf7fdf52ae784f9f25d3d4301a" title="The number of Cartesian functions for the given contraction.">ncartesian</a>(<span class="keywordtype">int</span> con)<span class="keyword"> const </span>{ <span class="keywordflow">return</span> ((l[con]+2)*(l[con]+1))>>1; } <a name="l00158"></a><a class="code" href="classsc_1_1GaussianShell.html#52ec1def5d7c71d4c6290c310334e239">00158</a> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1GaussianShell.html#52ec1def5d7c71d4c6290c310334e239" title="Returns nonzero if contraction con is Cartesian.">is_cartesian</a>(<span class="keywordtype">int</span> con)<span class="keyword"> const </span>{ <span class="keywordflow">return</span> !puream[con]; } <a name="l00160"></a><a class="code" href="classsc_1_1GaussianShell.html#aa8fa42a50fdcbc989749610a87725d1">00160</a> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1GaussianShell.html#aa8fa42a50fdcbc989749610a87725d1" title="Returns nonzero if contraction con is solid harmonics.">is_pure</a>(<span class="keywordtype">int</span> con)<span class="keyword"> const </span>{ <span class="keywordflow">return</span> puream[con]; } <a name="l00162"></a><a class="code" href="classsc_1_1GaussianShell.html#4a1241fc26243b18934e21776fafac89">00162</a> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1GaussianShell.html#4a1241fc26243b18934e21776fafac89" title="Returns nonzero if any contraction is solid harmonics.">has_pure</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> has_pure_; } <a name="l00164"></a><a class="code" href="classsc_1_1GaussianShell.html#60ead6ab2e59356a7658969901389ec1">00164</a> <span class="keywordtype">double</span> <a class="code" href="classsc_1_1GaussianShell.html#60ead6ab2e59356a7658969901389ec1" title="Returns the contraction coef for unnormalized primitives.">coefficient_unnorm</a>(<span class="keywordtype">int</span> con,<span class="keywordtype">int</span> prim)<span class="keyword"> const </span>{<span class="keywordflow">return</span> coef[con][prim];} <a name="l00166"></a>00166 <span class="keywordtype">double</span> <a class="code" href="classsc_1_1GaussianShell.html#0dd66da4bedb8151e5b0a1d46b184dd3" title="Returns the contraction coef for normalized primitives.">coefficient_norm</a>(<span class="keywordtype">int</span> con,<span class="keywordtype">int</span> prim) <span class="keyword">const</span>; <a name="l00168"></a><a class="code" href="classsc_1_1GaussianShell.html#aedeec845c9547be951ee2cb4edd4816">00168</a> <span class="keywordtype">double</span> <a class="code" href="classsc_1_1GaussianShell.html#aedeec845c9547be951ee2cb4edd4816" title="Returns the exponent of the given primitive.">exponent</a>(<span class="keywordtype">int</span> iprim)<span class="keyword"> const </span>{ <span class="keywordflow">return</span> exp[iprim]; } <a name="l00169"></a>00169 <a name="l00172"></a>00172 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1GaussianShell.html#e9bde43c309f0a505f8e1e9520df6b01" title="Compute the values for this shell at position r.">values</a>(<a class="code" href="classsc_1_1CartesianIter.html" title="CartesianIter gives the ordering of the Cartesian functions within a shell for the...">CartesianIter</a> **, <a class="code" href="classsc_1_1SphericalTransformIter.html" title="This iterates through the components of a SphericalTransform.">SphericalTransformIter</a> **, <a name="l00173"></a>00173 <span class="keyword">const</span> SCVector3& r, <span class="keywordtype">double</span>* basis_values); <a name="l00176"></a>00176 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1GaussianShell.html#a39c22f18b8ee88a900a20d4e9f38551" title="Like values(.">grad_values</a>(<a class="code" href="classsc_1_1CartesianIter.html" title="CartesianIter gives the ordering of the Cartesian functions within a shell for the...">CartesianIter</a> **, <a class="code" href="classsc_1_1SphericalTransformIter.html" title="This iterates through the components of a SphericalTransform.">SphericalTransformIter</a> **, <a name="l00177"></a>00177 <span class="keyword">const</span> SCVector3& R, <a name="l00178"></a>00178 <span class="keywordtype">double</span>* g_values, <a name="l00179"></a>00179 <span class="keywordtype">double</span>* basis_values=0) <span class="keyword">const</span>; <a name="l00182"></a>00182 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1GaussianShell.html#c239f9207633e87071c51f622aeb85f0" title="Like values(.">hessian_values</a>(<a class="code" href="classsc_1_1CartesianIter.html" title="CartesianIter gives the ordering of the Cartesian functions within a shell for the...">CartesianIter</a> **, <a class="code" href="classsc_1_1SphericalTransformIter.html" title="This iterates through the components of a SphericalTransform.">SphericalTransformIter</a> **, <a name="l00183"></a>00183 <span class="keyword">const</span> SCVector3& R, <a name="l00184"></a>00184 <span class="keywordtype">double</span>* h_values, <span class="keywordtype">double</span>* g_values=0, <a name="l00185"></a>00185 <span class="keywordtype">double</span>* basis_values=0) <span class="keyword">const</span>; <a name="l00186"></a>00186 <a name="l00190"></a>00190 <span class="keywordtype">double</span> <a class="code" href="classsc_1_1GaussianShell.html#708f9fba0be60f7fdeae551936092ae9" title="Returns the intra-generalized-contraction overlap matrix element &lt;con func1|con...">relative_overlap</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<Integral></a>&, <a name="l00191"></a>00191 <span class="keywordtype">int</span> con, <span class="keywordtype">int</span> func1, <span class="keywordtype">int</span> func2) <span class="keyword">const</span>; <a name="l00196"></a>00196 <span class="keywordtype">double</span> <a class="code" href="classsc_1_1GaussianShell.html#708f9fba0be60f7fdeae551936092ae9" title="Returns the intra-generalized-contraction overlap matrix element &lt;con func1|con...">relative_overlap</a>(<span class="keywordtype">int</span> con, <a name="l00197"></a>00197 <span class="keywordtype">int</span> a1, <span class="keywordtype">int</span> b1, <span class="keywordtype">int</span> c1, <a name="l00198"></a>00198 <span class="keywordtype">int</span> a2, <span class="keywordtype">int</span> b2, <span class="keywordtype">int</span> c2) <span class="keyword">const</span>; <a name="l00199"></a>00199 <a name="l00201"></a>00201 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1GaussianShell.html#510ad73e86079e0cbf20fcd4e9f453f7" title="Returns true if this and the argument are equivalent.">equiv</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1GaussianShell.html" title="A Gaussian orbital shell.">GaussianShell</a> *s); <a name="l00202"></a>00202 <a name="l00205"></a>00205 <span class="keywordtype">double</span> <a class="code" href="classsc_1_1GaussianShell.html#e5c88b6a5d23d140eb8f9a19b25b4374" title="Returns a radius.">extent</a>(<span class="keywordtype">double</span> threshold) <span class="keyword">const</span>; <a name="l00206"></a>00206 <a name="l00210"></a>00210 <span class="keywordtype">double</span> <a class="code" href="classsc_1_1GaussianShell.html#d0ec77704795f5cddbd3dde020bfcdb2" title="Returns a bound for the basis function.">monobound</a>(<span class="keywordtype">double</span> r) <span class="keyword">const</span>; <a name="l00211"></a>00211 <a name="l00212"></a>00212 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1GaussianShell.html#84d6819f4d4bd2d603f44efd7f6da843" title="Print the object.">print</a>(std::ostream& =<a class="code" href="classsc_1_1ExEnv.html#360216acd1f990e999c0ed46cb350b1f" title="Return an ostream that writes from node 0.">ExEnv::out0</a>()) <span class="keyword">const</span>; <a name="l00213"></a>00213 }; <a name="l00214"></a>00214 <a name="l00215"></a>00215 } <a name="l00216"></a>00216 <a name="l00217"></a>00217 <span class="preprocessor">#endif</span> <a name="l00218"></a>00218 <span class="preprocessor"></span> <a name="l00219"></a>00219 <span class="comment">// Local Variables:</span> <a name="l00220"></a>00220 <span class="comment">// mode: c++</span> <a name="l00221"></a>00221 <span class="comment">// c-file-style: "CLJ"</span> <a name="l00222"></a>00222 <span class="comment">// End:</span> </pre></div></div> <hr> <address> <small> Generated at Wed Oct 14 14:12:09 2009 for <a href="http://www.mpqc.org">MPQC</a> 2.3.1 using the documentation package <a href="http://www.doxygen.org">Doxygen</a> 1.5.9. </small> </address> </body> </html>