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<h1>int2e.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">// int2e.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">#ifdef __GNUG__</span>
<a name="l00029"></a>00029 <span class="preprocessor"></span><span class="preprocessor">#pragma interface</span>
<a name="l00030"></a>00030 <span class="preprocessor"></span><span class="preprocessor">#endif</span>
<a name="l00031"></a>00031 <span class="preprocessor"></span>
<a name="l00032"></a>00032 <span class="preprocessor">#ifndef _chemistry_qc_intv3_int2e_h</span>
<a name="l00033"></a>00033 <span class="preprocessor"></span><span class="preprocessor">#define _chemistry_qc_intv3_int2e_h</span>
<a name="l00034"></a>00034 <span class="preprocessor"></span>
<a name="l00035"></a>00035 <span class="preprocessor">#include <limits.h></span>
<a name="l00036"></a>00036
<a name="l00037"></a>00037 <span class="preprocessor">#include <util/ref/ref.h></span>
<a name="l00038"></a>00038 <span class="preprocessor">#include <chemistry/qc/basis/basis.h></span>
<a name="l00039"></a>00039 <span class="preprocessor">#include <chemistry/qc/oint3/build.h></span>
<a name="l00040"></a>00040 <span class="preprocessor">#include <chemistry/qc/intv3/fjt.h></span>
<a name="l00041"></a>00041 <span class="preprocessor">#include <chemistry/qc/intv3/types.h></span>
<a name="l00042"></a>00042 <span class="preprocessor">#include <chemistry/qc/intv3/storage.h></span>
<a name="l00043"></a>00043 <span class="preprocessor">#include <chemistry/qc/intv3/array.h></span>
<a name="l00044"></a>00044 <span class="preprocessor">#include <chemistry/qc/intv3/macros.h></span>
<a name="l00045"></a>00045
<a name="l00046"></a>00046 <span class="keyword">namespace </span>sc {
<a name="l00047"></a>00047
<a name="l00048"></a>00048 <span class="keyword">class </span>Integral;
<a name="l00049"></a>00049
<a name="l00050"></a>00050 <span class="preprocessor">#define CHECK_INTEGRAL_ALGORITHM 0</span>
<a name="l00051"></a>00051 <span class="preprocessor"></span>
<a name="l00055"></a><a class="code" href="classsc_1_1Int2eV3.html">00055</a> <span class="keyword">class </span><a class="code" href="classsc_1_1Int2eV3.html" title="Int2eV3 is a class wrapper for the two body part of the C language IntV3 library...">Int2eV3</a>: <span class="keyword">public</span> <a class="code" href="classsc_1_1RefCount.html" title="The base class for all reference counted objects.">RefCount</a> {
<a name="l00056"></a>00056 <span class="keyword">protected</span>:
<a name="l00057"></a>00057 <a class="code" href="classsc_1_1Integral.html" title="The Integral abstract class acts as a factory to provide objects that compute one...">Integral</a> *integral_;
<a name="l00058"></a>00058
<a name="l00059"></a>00059 BuildIntV3 build;
<a name="l00060"></a>00060 <a class="code" href="classsc_1_1Ref.html">Ref<IntegralStorer></a> storer;
<a name="l00061"></a>00061
<a name="l00062"></a>00062 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bs1_;
<a name="l00063"></a>00063 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bs2_;
<a name="l00064"></a>00064 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bs3_;
<a name="l00065"></a>00065 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bs4_;
<a name="l00066"></a>00066
<a name="l00067"></a>00067 <span class="comment">// the permuted bases</span>
<a name="l00068"></a>00068 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> pbs1_;
<a name="l00069"></a>00069 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> pbs2_;
<a name="l00070"></a>00070 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> pbs3_;
<a name="l00071"></a>00071 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> pbs4_;
<a name="l00072"></a>00072
<a name="l00073"></a>00073 <a class="code" href="classsc_1_1Ref.html">Ref<MessageGrp></a> grp_;
<a name="l00074"></a>00074
<a name="l00075"></a>00075 <span class="keywordtype">int</span> bs1_shell_offset_;
<a name="l00076"></a>00076 <span class="keywordtype">int</span> bs2_shell_offset_;
<a name="l00077"></a>00077 <span class="keywordtype">int</span> bs3_shell_offset_;
<a name="l00078"></a>00078 <span class="keywordtype">int</span> bs4_shell_offset_;
<a name="l00079"></a>00079 <span class="keywordtype">int</span> bs1_func_offset_;
<a name="l00080"></a>00080 <span class="keywordtype">int</span> bs2_func_offset_;
<a name="l00081"></a>00081 <span class="keywordtype">int</span> bs3_func_offset_;
<a name="l00082"></a>00082 <span class="keywordtype">int</span> bs4_func_offset_;
<a name="l00083"></a>00083 <span class="keywordtype">int</span> bs1_prim_offset_;
<a name="l00084"></a>00084 <span class="keywordtype">int</span> bs2_prim_offset_;
<a name="l00085"></a>00085 <span class="keywordtype">int</span> bs3_prim_offset_;
<a name="l00086"></a>00086 <span class="keywordtype">int</span> bs4_prim_offset_;
<a name="l00087"></a>00087
<a name="l00088"></a>00088 <span class="comment">// statics from vrr.cc</span>
<a name="l00089"></a>00089 <span class="keyword">public</span>:
<a name="l00090"></a>00090 <span class="keyword">enum</span> { STORAGE_CHUNK = 4096 };
<a name="l00091"></a>00091 <span class="keyword">protected</span>:
<a name="l00092"></a>00092 <span class="keyword">struct </span>store_list {
<a name="l00093"></a>00093 <span class="keywordtype">void</span>* data[STORAGE_CHUNK];
<a name="l00094"></a>00094 <span class="keyword">struct </span>store_list* p;
<a name="l00095"></a>00095 };
<a name="l00096"></a>00096 <span class="keyword">typedef</span> <span class="keyword">struct </span>store_list store_list_t;
<a name="l00097"></a>00097 <span class="keywordtype">int</span> n_store_last;
<a name="l00098"></a>00098 store_list_t* store;
<a name="l00099"></a>00099 <span class="keyword">typedef</span> int (BuildIntV3::*intfunc)();
<a name="l00100"></a>00100 intfunc build_routine[4][4][4][4][2];
<a name="l00101"></a>00101 <span class="comment">/* Offset shell numbers. */</span>
<a name="l00102"></a>00102 <span class="keywordtype">int</span> osh1, osh2, osh3, osh4;
<a name="l00103"></a>00103 <span class="comment">/* Offset primitive numbers. */</span>
<a name="l00104"></a>00104 <span class="keywordtype">int</span> opr1, opr2, opr3, opr4;
<a name="l00105"></a>00105 <span class="comment">/* Saved initialization parameters used to free data. */</span>
<a name="l00106"></a>00106 <span class="keywordtype">int</span> saved_am12,saved_am34,saved_ncon;
<a name="l00107"></a>00107 <span class="comment">/* Stores the length of the inner loop for integral contraction. */</span>
<a name="l00108"></a>00108 IntV3Arrayint3 contract_length;
<a name="l00109"></a>00109
<a name="l00110"></a>00110 <span class="comment">// statics from hrr.cc</span>
<a name="l00111"></a>00111 <span class="keyword">protected</span>:
<a name="l00112"></a>00112 <span class="comment">/* The general contraction numbers. */</span>
<a name="l00113"></a>00113 <span class="keywordtype">int</span> g1,g2,g3,g4;
<a name="l00114"></a>00114 <span class="comment">/* A[] - B[] */</span>
<a name="l00115"></a>00115 <span class="keywordtype">double</span> AmB[3];
<a name="l00116"></a>00116 <span class="comment">/* C[] - D[] */</span>
<a name="l00117"></a>00117 <span class="keywordtype">double</span> CmD[3];
<a name="l00118"></a>00118 <span class="keywordtype">int</span> eAB;
<a name="l00119"></a>00119 <span class="keywordtype">double</span> *buf34;
<a name="l00120"></a>00120 <span class="keywordtype">double</span> *buf12;
<a name="l00121"></a>00121 <span class="keywordtype">double</span> *bufshared;
<a name="l00122"></a>00122
<a name="l00123"></a>00123 <span class="keywordtype">int</span> redundant_;
<a name="l00124"></a>00124 <span class="keywordtype">int</span> permute_;
<a name="l00125"></a>00125
<a name="l00126"></a>00126 <span class="keyword">protected</span>:
<a name="l00127"></a>00127 <a class="code" href="classsc_1_1Ref.html">Ref<FJT></a> fjt_;
<a name="l00128"></a>00128
<a name="l00129"></a>00129 <span class="keywordtype">int</span> *int_shell_to_prim;
<a name="l00130"></a>00130 IntV3Arraydouble2 int_shell_r;
<a name="l00131"></a>00131 IntV3Arraydouble2 int_prim_zeta;
<a name="l00132"></a>00132 IntV3Arraydouble2 int_prim_k;
<a name="l00133"></a>00133 IntV3Arraydouble2 int_prim_oo2zeta;
<a name="l00134"></a>00134 IntV3Arraydouble3 int_prim_p;
<a name="l00135"></a>00135
<a name="l00136"></a>00136 <span class="keywordtype">double</span> *int_buffer;
<a name="l00137"></a>00137 <span class="keywordtype">double</span> *int_derint_buffer;
<a name="l00138"></a>00138
<a name="l00139"></a>00139 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> int_cs1;
<a name="l00140"></a>00140 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> int_cs2;
<a name="l00141"></a>00141 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> int_cs3;
<a name="l00142"></a>00142 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> int_cs4;
<a name="l00143"></a>00143
<a name="l00144"></a>00144 <a class="code" href="classsc_1_1GaussianShell.html" title="A Gaussian orbital shell.">GaussianShell</a> *int_shell1;
<a name="l00145"></a>00145 <a class="code" href="classsc_1_1GaussianShell.html" title="A Gaussian orbital shell.">GaussianShell</a> *int_shell2;
<a name="l00146"></a>00146 <a class="code" href="classsc_1_1GaussianShell.html" title="A Gaussian orbital shell.">GaussianShell</a> *int_shell3;
<a name="l00147"></a>00147 <a class="code" href="classsc_1_1GaussianShell.html" title="A Gaussian orbital shell.">GaussianShell</a> *int_shell4;
<a name="l00148"></a>00148
<a name="l00149"></a>00149 IntV3Arraydoublep2 ****e0f0_con_ints_array; <span class="comment">/* The contr. int. inter. */</span>
<a name="l00150"></a>00150
<a name="l00151"></a>00151 <span class="keywordtype">int</span> int_expweight1; <span class="comment">// For exponent weighted contractions.</span>
<a name="l00152"></a>00152 <span class="keywordtype">int</span> int_expweight2; <span class="comment">// For exponent weighted contractions.</span>
<a name="l00153"></a>00153 <span class="keywordtype">int</span> int_expweight3; <span class="comment">// For exponent weighted contractions.</span>
<a name="l00154"></a>00154 <span class="keywordtype">int</span> int_expweight4; <span class="comment">// For exponent weighted contractions.</span>
<a name="l00155"></a>00155
<a name="l00156"></a>00156 <span class="comment">// These are used to compute two and three center electron repulsion</span>
<a name="l00157"></a>00157 <span class="comment">// integrals. int_unit2 is 1 if shell 2 is to have value one everywhere</span>
<a name="l00158"></a>00158 <span class="comment">// and int_unit4 is 1 if shell4 is to be a unit function. Otherwise,</span>
<a name="l00159"></a>00159 <span class="comment">// they should be zero.</span>
<a name="l00160"></a>00160 <span class="comment">//</span>
<a name="l00161"></a>00161
<a name="l00162"></a>00162 <span class="keywordtype">int</span> int_unit2;
<a name="l00163"></a>00163 <span class="keywordtype">int</span> int_unit4;
<a name="l00164"></a>00164 <a class="code" href="classsc_1_1GaussianShell.html" title="A Gaussian orbital shell.">GaussianShell</a>* int_unit_shell;
<a name="l00165"></a>00165
<a name="l00166"></a>00166 <span class="keywordtype">int</span> int_integral_storage;
<a name="l00167"></a>00167 <span class="keywordtype">int</span> int_store1;
<a name="l00168"></a>00168 <span class="keywordtype">int</span> int_store2;
<a name="l00169"></a>00169 <span class="keywordtype">int</span> int_derivative_bounds;
<a name="l00170"></a>00170
<a name="l00171"></a>00171 <span class="comment">// locals from vrr.cc</span>
<a name="l00172"></a>00172 <span class="keyword">protected</span>:
<a name="l00173"></a>00173 <span class="keywordtype">void</span> add_store(<span class="keywordtype">void</span> *p);
<a name="l00174"></a>00174 <span class="keywordtype">void</span> free_store();
<a name="l00175"></a>00175 <span class="keywordtype">void</span> _free_store(store_list_t* s, <span class="keywordtype">int</span> n);
<a name="l00176"></a>00176 <span class="keywordtype">void</span> build_not_using_gcs(<span class="keywordtype">int</span> nc1, <span class="keywordtype">int</span> nc2, <span class="keywordtype">int</span> nc3, <span class="keywordtype">int</span> nc4,
<a name="l00177"></a>00177 <span class="keywordtype">int</span> minam1, <span class="keywordtype">int</span> minam3, <span class="keywordtype">int</span> maxam12, <span class="keywordtype">int</span> maxam34,
<a name="l00178"></a>00178 <span class="keywordtype">int</span> dam1, <span class="keywordtype">int</span> dam2, <span class="keywordtype">int</span> dam3, <span class="keywordtype">int</span> dam4, <span class="keywordtype">int</span> eAB);
<a name="l00179"></a>00179 <span class="keywordtype">void</span> build_using_gcs(<span class="keywordtype">int</span> nc1, <span class="keywordtype">int</span> nc2, <span class="keywordtype">int</span> nc3, <span class="keywordtype">int</span> nc4,
<a name="l00180"></a>00180 <span class="keywordtype">int</span> minam1, <span class="keywordtype">int</span> minam3, <span class="keywordtype">int</span> maxam12, <span class="keywordtype">int</span> maxam34,
<a name="l00181"></a>00181 <span class="keywordtype">int</span> dam1, <span class="keywordtype">int</span> dam2, <span class="keywordtype">int</span> dam3, <span class="keywordtype">int</span> dam4, <span class="keywordtype">int</span> eAB);
<a name="l00182"></a>00182 <span class="keywordtype">void</span> gen_prim_intermediates(<span class="keywordtype">int</span> pr1, <span class="keywordtype">int</span> pr2, <span class="keywordtype">int</span> pr3, <span class="keywordtype">int</span> pr4, <span class="keywordtype">int</span> am);
<a name="l00183"></a>00183 <span class="keywordtype">void</span> gen_prim_intermediates_with_norm(<span class="keywordtype">int</span> pr1, <span class="keywordtype">int</span> pr2, <span class="keywordtype">int</span> pr3, <span class="keywordtype">int</span> pr4,
<a name="l00184"></a>00184 <span class="keywordtype">int</span> am, <span class="keywordtype">double</span> norm);
<a name="l00185"></a>00185 <span class="keywordtype">void</span> gen_shell_intermediates(<span class="keywordtype">int</span> sh1, <span class="keywordtype">int</span> sh2, <span class="keywordtype">int</span> sh3, <span class="keywordtype">int</span> sh4);
<a name="l00186"></a>00186 <span class="keywordtype">void</span> blockbuildprim(<span class="keywordtype">int</span> minam1, <span class="keywordtype">int</span> maxam12, <span class="keywordtype">int</span> minam3, <span class="keywordtype">int</span> maxam34);
<a name="l00187"></a>00187 <span class="keywordtype">void</span> blockbuildprim_1(<span class="keywordtype">int</span> am12min, <span class="keywordtype">int</span> am12max, <span class="keywordtype">int</span> am34, <span class="keywordtype">int</span> m);
<a name="l00188"></a>00188 <span class="keywordtype">void</span> blockbuildprim_3(<span class="keywordtype">int</span> am34min, <span class="keywordtype">int</span> am34max, <span class="keywordtype">int</span> m);
<a name="l00189"></a>00189
<a name="l00190"></a>00190 <span class="comment">// globals from vrr.cc</span>
<a name="l00191"></a>00191 <span class="keyword">protected</span>:
<a name="l00192"></a>00192 <span class="keywordtype">void</span> int_init_buildgc(<span class="keywordtype">int</span> order,
<a name="l00193"></a>00193 <span class="keywordtype">int</span> am1, <span class="keywordtype">int</span> am2, <span class="keywordtype">int</span> am3, <span class="keywordtype">int</span> am4,
<a name="l00194"></a>00194 <span class="keywordtype">int</span> nc1, <span class="keywordtype">int</span> nc2, <span class="keywordtype">int</span> nc3, <span class="keywordtype">int</span> nc4);
<a name="l00195"></a>00195 <span class="keywordtype">void</span> int_done_buildgc();
<a name="l00196"></a>00196 <span class="keywordtype">void</span> int_buildgcam(<span class="keywordtype">int</span> minam1, <span class="keywordtype">int</span> minam2, <span class="keywordtype">int</span> minam3, <span class="keywordtype">int</span> minam4,
<a name="l00197"></a>00197 <span class="keywordtype">int</span> maxam1, <span class="keywordtype">int</span> maxam2, <span class="keywordtype">int</span> maxam3, <span class="keywordtype">int</span> maxam4,
<a name="l00198"></a>00198 <span class="keywordtype">int</span> dam1, <span class="keywordtype">int</span> dam2, <span class="keywordtype">int</span> dam3, <span class="keywordtype">int</span> dam4,
<a name="l00199"></a>00199 <span class="keywordtype">int</span> sh1, <span class="keywordtype">int</span> sh2, <span class="keywordtype">int</span> sh3, <span class="keywordtype">int</span> sh4,
<a name="l00200"></a>00200 <span class="keywordtype">int</span> eAB);
<a name="l00201"></a>00201
<a name="l00202"></a>00202 <span class="comment">// globals from print2e.cc</span>
<a name="l00203"></a>00203 <span class="keyword">protected</span>:
<a name="l00204"></a>00204 <span class="keywordtype">void</span> int_offset_print(std::ostream &,
<a name="l00205"></a>00205 <span class="keywordtype">double</span> *buffer,
<a name="l00206"></a>00206 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> c1, <span class="keywordtype">int</span> s1,
<a name="l00207"></a>00207 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> c2, <span class="keywordtype">int</span> s2,
<a name="l00208"></a>00208 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> c3, <span class="keywordtype">int</span> s3,
<a name="l00209"></a>00209 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> c4, <span class="keywordtype">int</span> s4);
<a name="l00210"></a>00210 <span class="keywordtype">void</span> int_offset_print_n(std::ostream &, <span class="keywordtype">double</span> *buffer,
<a name="l00211"></a>00211 <span class="keywordtype">int</span> n1, <span class="keywordtype">int</span> n2, <span class="keywordtype">int</span> n3, <span class="keywordtype">int</span> n4,
<a name="l00212"></a>00212 <span class="keywordtype">int</span> o1, <span class="keywordtype">int</span> o2, <span class="keywordtype">int</span> o3, <span class="keywordtype">int</span> o4,
<a name="l00213"></a>00213 <span class="keywordtype">int</span> e12, <span class="keywordtype">int</span> e13e24, <span class="keywordtype">int</span> e34);
<a name="l00214"></a>00214 <span class="keywordtype">void</span> int_print(std::ostream &, <span class="keywordtype">double</span> *buffer,
<a name="l00215"></a>00215 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> c1, <span class="keywordtype">int</span> s1,
<a name="l00216"></a>00216 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> c2, <span class="keywordtype">int</span> s2,
<a name="l00217"></a>00217 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> c3, <span class="keywordtype">int</span> s3,
<a name="l00218"></a>00218 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> c4, <span class="keywordtype">int</span> s4);
<a name="l00219"></a>00219 <span class="keywordtype">void</span> int_print_n(std::ostream &, <span class="keywordtype">double</span> *buffer,
<a name="l00220"></a>00220 <span class="keywordtype">int</span> n1, <span class="keywordtype">int</span> n2, <span class="keywordtype">int</span> n3, <span class="keywordtype">int</span> n4,
<a name="l00221"></a>00221 <span class="keywordtype">int</span> e12, <span class="keywordtype">int</span> e13e24, <span class="keywordtype">int</span> e34);
<a name="l00222"></a>00222 <span class="keywordtype">void</span> int_print_intermediates(std::ostream &);
<a name="l00223"></a>00223
<a name="l00224"></a>00224 <span class="comment">// locals from hrr.cc</span>
<a name="l00225"></a>00225 <span class="keyword">protected</span>:
<a name="l00226"></a>00226 <span class="keywordtype">void</span> shiftam_12(<span class="keywordtype">double</span> *I0100, <span class="keywordtype">double</span> *I1000, <span class="keywordtype">double</span> *I0000,
<a name="l00227"></a>00227 <span class="keywordtype">int</span> am1, <span class="keywordtype">int</span> am2, <span class="keywordtype">int</span> am3, <span class="keywordtype">int</span> am4);
<a name="l00228"></a>00228 <span class="keywordtype">void</span> shiftam_12eAB(<span class="keywordtype">double</span> *I0100, <span class="keywordtype">double</span> *I1000, <span class="keywordtype">double</span> *I0000,
<a name="l00229"></a>00229 <span class="keywordtype">int</span> am1, <span class="keywordtype">int</span> am2, <span class="keywordtype">int</span> am3, <span class="keywordtype">int</span> am4);
<a name="l00230"></a>00230 <span class="keywordtype">void</span> shiftam_34(<span class="keywordtype">double</span> *I0001, <span class="keywordtype">double</span> *I0010, <span class="keywordtype">double</span> *I0000,
<a name="l00231"></a>00231 <span class="keywordtype">int</span> am1, <span class="keywordtype">int</span> am2, <span class="keywordtype">int</span> am3, <span class="keywordtype">int</span> am4);
<a name="l00232"></a>00232
<a name="l00233"></a>00233 <span class="comment">// globals from hrr.cc</span>
<a name="l00234"></a>00234 <span class="keyword">protected</span>:
<a name="l00235"></a>00235 <span class="keywordtype">void</span> int_init_shiftgc(<span class="keywordtype">int</span> order, <span class="keywordtype">int</span> am1, <span class="keywordtype">int</span> am2, <span class="keywordtype">int</span> am3, <span class="keywordtype">int</span> am4);
<a name="l00236"></a>00236 <span class="keywordtype">void</span> int_done_shiftgc();
<a name="l00237"></a>00237 <span class="keywordtype">double</span> *int_shiftgcam(<span class="keywordtype">int</span> gc1, <span class="keywordtype">int</span> gc2, <span class="keywordtype">int</span> gc3, <span class="keywordtype">int</span> gc4,
<a name="l00238"></a>00238 <span class="keywordtype">int</span> tam1, <span class="keywordtype">int</span> tam2, <span class="keywordtype">int</span> tam3, <span class="keywordtype">int</span> tam4, <span class="keywordtype">int</span> peAB);
<a name="l00239"></a>00239
<a name="l00240"></a>00240 <span class="comment">// locals from init2e.cc</span>
<a name="l00241"></a>00241 <span class="keyword">protected</span>:
<a name="l00242"></a>00242 <span class="keywordtype">void</span> alloc_inter(<span class="keywordtype">int</span> nprim,<span class="keywordtype">int</span> nshell);
<a name="l00243"></a>00243 <span class="keywordtype">void</span> compute_shell_1(<a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> cs, <span class="keywordtype">int</span>, <span class="keywordtype">int</span>);
<a name="l00244"></a>00244 <span class="keywordtype">void</span> compute_prim_2(<a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> cs1,<span class="keywordtype">int</span>,<span class="keywordtype">int</span>,
<a name="l00245"></a>00245 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> cs2,<span class="keywordtype">int</span>,<span class="keywordtype">int</span>);
<a name="l00246"></a>00246
<a name="l00247"></a>00247
<a name="l00248"></a>00248 <span class="comment">// globals from init2e.cc</span>
<a name="l00249"></a>00249 <span class="keyword">protected</span>:
<a name="l00250"></a>00250 <span class="keywordtype">double</span> *int_initialize_erep(<span class="keywordtype">size_t</span> storage, <span class="keywordtype">int</span> order,
<a name="l00251"></a>00251 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> &cs1,
<a name="l00252"></a>00252 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> &cs2,
<a name="l00253"></a>00253 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> &cs3,
<a name="l00254"></a>00254 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> &cs4);
<a name="l00255"></a>00255 <span class="keywordtype">void</span> int_done_erep();
<a name="l00256"></a>00256
<a name="l00257"></a>00257 <span class="comment">// from tformv3.cc</span>
<a name="l00258"></a>00258 <span class="keyword">protected</span>:
<a name="l00259"></a>00259 <span class="keywordtype">double</span> *source;
<a name="l00260"></a>00260 <span class="keywordtype">double</span> *target;
<a name="l00261"></a>00261 <span class="keywordtype">double</span> *scratch;
<a name="l00262"></a>00262 <span class="keywordtype">int</span> nsourcemax;
<a name="l00263"></a>00263 <span class="comment">// transform implementation functions:</span>
<a name="l00264"></a>00264 <span class="keywordtype">void</span> transform_init();
<a name="l00265"></a>00265 <span class="keywordtype">void</span> transform_done();
<a name="l00266"></a>00266 <span class="keywordtype">void</span> source_space(<span class="keywordtype">int</span> nsource);
<a name="l00267"></a>00267 <span class="keywordtype">void</span> copy_to_source(<span class="keywordtype">double</span> *integrals, <span class="keywordtype">int</span> nsource);
<a name="l00268"></a>00268 <span class="keywordtype">void</span> do_gencon_sparse_transform_2e(<a class="code" href="classsc_1_1Integral.html" title="The Integral abstract class acts as a factory to provide objects that compute one...">Integral</a>*integ,
<a name="l00269"></a>00269 <span class="keywordtype">double</span> *integrals, <span class="keywordtype">double</span> *target,
<a name="l00270"></a>00270 <span class="keywordtype">int</span> index,
<a name="l00271"></a>00271 <a class="code" href="classsc_1_1GaussianShell.html" title="A Gaussian orbital shell.">GaussianShell</a> *sh1, <a class="code" href="classsc_1_1GaussianShell.html" title="A Gaussian orbital shell.">GaussianShell</a> *sh2,
<a name="l00272"></a>00272 <a class="code" href="classsc_1_1GaussianShell.html" title="A Gaussian orbital shell.">GaussianShell</a> *sh3, <a class="code" href="classsc_1_1GaussianShell.html" title="A Gaussian orbital shell.">GaussianShell</a> *sh4);
<a name="l00273"></a>00273 <span class="comment">// functions for general use outside of tformv3.cc:</span>
<a name="l00274"></a>00274 <span class="comment">// integrals and target may overlap</span>
<a name="l00275"></a>00275 <span class="keywordtype">void</span> transform_2e_slow(<a class="code" href="classsc_1_1Integral.html" title="The Integral abstract class acts as a factory to provide objects that compute one...">Integral</a> *,
<a name="l00276"></a>00276 <span class="keywordtype">double</span> *integrals, <span class="keywordtype">double</span> *target,
<a name="l00277"></a>00277 <a class="code" href="classsc_1_1GaussianShell.html" title="A Gaussian orbital shell.">GaussianShell</a> *sh1, <a class="code" href="classsc_1_1GaussianShell.html" title="A Gaussian orbital shell.">GaussianShell</a> *sh2,
<a name="l00278"></a>00278 <a class="code" href="classsc_1_1GaussianShell.html" title="A Gaussian orbital shell.">GaussianShell</a> *sh3, <a class="code" href="classsc_1_1GaussianShell.html" title="A Gaussian orbital shell.">GaussianShell</a> *sh4);
<a name="l00279"></a>00279 <span class="keywordtype">void</span> transform_2e(<a class="code" href="classsc_1_1Integral.html" title="The Integral abstract class acts as a factory to provide objects that compute one...">Integral</a> *,
<a name="l00280"></a>00280 <span class="keywordtype">double</span> *integrals, <span class="keywordtype">double</span> *target,
<a name="l00281"></a>00281 <a class="code" href="classsc_1_1GaussianShell.html" title="A Gaussian orbital shell.">GaussianShell</a> *sh1, <a class="code" href="classsc_1_1GaussianShell.html" title="A Gaussian orbital shell.">GaussianShell</a> *sh2,
<a name="l00282"></a>00282 <a class="code" href="classsc_1_1GaussianShell.html" title="A Gaussian orbital shell.">GaussianShell</a> *sh3, <a class="code" href="classsc_1_1GaussianShell.html" title="A Gaussian orbital shell.">GaussianShell</a> *sh4);
<a name="l00283"></a>00283
<a name="l00284"></a>00284 <span class="comment">// locals from comp2e.cc</span>
<a name="l00285"></a>00285 <span class="keyword">protected</span>:
<a name="l00286"></a>00286 <span class="keywordtype">void</span> compute_erep(<span class="keywordtype">int</span> flags, <span class="keywordtype">int</span> *psh1, <span class="keywordtype">int</span> *psh2, <span class="keywordtype">int</span> *psh3, <span class="keywordtype">int</span> *psh4,
<a name="l00287"></a>00287 <span class="keywordtype">int</span> dam1, <span class="keywordtype">int</span> dam2, <span class="keywordtype">int</span> dam3, <span class="keywordtype">int</span> dam4);
<a name="l00288"></a>00288 <span class="keywordtype">void</span> compute_erep_1der(<span class="keywordtype">int</span> flags, <span class="keywordtype">double</span> *buffer,
<a name="l00289"></a>00289 <span class="keywordtype">int</span> *psh1, <span class="keywordtype">int</span> *psh2, <span class="keywordtype">int</span> *psh3, <span class="keywordtype">int</span> *psh4,
<a name="l00290"></a>00290 <span class="keywordtype">int</span> dercenter);
<a name="l00291"></a>00291 <span class="keywordtype">void</span> nonredundant_erep(<span class="keywordtype">double</span> *buffer, <span class="keywordtype">int</span> e12, <span class="keywordtype">int</span> e34, <span class="keywordtype">int</span> e13e24,
<a name="l00292"></a>00292 <span class="keywordtype">int</span> n1, <span class="keywordtype">int</span> n2, <span class="keywordtype">int</span> n3, <span class="keywordtype">int</span> n4,
<a name="l00293"></a>00293 <span class="keywordtype">int</span> *red_off, <span class="keywordtype">int</span> *nonred_off);
<a name="l00294"></a>00294 <span class="keywordtype">void</span> compute_erep_bound1der(<span class="keywordtype">int</span> flags, <span class="keywordtype">double</span> *buffer,
<a name="l00295"></a>00295 <span class="keywordtype">int</span> *psh1, <span class="keywordtype">int</span> *psh2, <span class="keywordtype">int</span> *psh3, <span class="keywordtype">int</span> *psh4);
<a name="l00296"></a>00296
<a name="l00297"></a>00297 <span class="comment">// globals from comp2e.cc</span>
<a name="l00298"></a>00298 <span class="keyword">protected</span>:
<a name="l00299"></a>00299 <span class="keywordtype">void</span> int_erep_bound1der(<span class="keywordtype">int</span> flags, <span class="keywordtype">int</span> bsh1, <span class="keywordtype">int</span> bsh2, <span class="keywordtype">int</span> *size);
<a name="l00300"></a>00300
<a name="l00301"></a>00301
<a name="l00302"></a>00302 <span class="comment">// global vars from bounds.h</span>
<a name="l00303"></a>00303 <span class="keyword">protected</span>:
<a name="l00304"></a>00304 <span class="keyword">typedef</span> <span class="keywordtype">signed</span> <span class="keywordtype">char</span> int_bound_t;
<a name="l00305"></a>00305 <span class="keyword">enum</span> { int_bound_min = SCHAR_MIN, int_bound_max = SCHAR_MAX };
<a name="l00306"></a>00306 int_bound_t int_Q;
<a name="l00307"></a>00307 int_bound_t int_R;
<a name="l00308"></a>00308 int_bound_t *int_Qvec;
<a name="l00309"></a>00309 int_bound_t *int_Rvec;
<a name="l00310"></a>00310
<a name="l00311"></a>00311 <span class="comment">// global routines from bounds.cc</span>
<a name="l00312"></a>00312 <span class="keyword">protected</span>:
<a name="l00313"></a>00313 <span class="keywordtype">void</span> int_init_bounds_nocomp();
<a name="l00314"></a>00314 <span class="keywordtype">void</span> int_init_bounds_1der_nocomp();
<a name="l00315"></a>00315 <span class="keywordtype">void</span> int_bounds_comp(<span class="keywordtype">int</span> s1, <span class="keywordtype">int</span> s2);
<a name="l00316"></a>00316 <span class="keywordtype">void</span> int_bounds_1der_comp(<span class="keywordtype">int</span> s1, <span class="keywordtype">int</span> s2);
<a name="l00317"></a>00317 <span class="keywordtype">int</span> int_erep_2bound(<span class="keywordtype">int</span> s1, <span class="keywordtype">int</span> s2);
<a name="l00318"></a>00318 <span class="keywordtype">int</span> int_erep_0bound_1der();
<a name="l00319"></a>00319 <span class="keywordtype">int</span> int_erep_2bound_1der(<span class="keywordtype">int</span> s1, <span class="keywordtype">int</span> s2);
<a name="l00320"></a>00320
<a name="l00321"></a>00321 <span class="comment">// local routines from bounds.cc</span>
<a name="l00322"></a>00322 <span class="keyword">protected</span>:
<a name="l00323"></a>00323 <span class="keywordtype">void</span> compute_bounds(int_bound_t *overall, int_bound_t *vec, <span class="keywordtype">int</span> flag);
<a name="l00324"></a>00324 <span class="keywordtype">void</span> compute_bounds_shell(int_bound_t *overall, int_bound_t *vec,
<a name="l00325"></a>00325 <span class="keywordtype">int</span> flag, <span class="keywordtype">int</span> sh1, <span class="keywordtype">int</span> sh2);
<a name="l00326"></a>00326
<a name="l00327"></a>00327 <span class="comment">// global routines from storage.cc</span>
<a name="l00328"></a>00328 <span class="keyword">protected</span>:
<a name="l00329"></a>00329 <span class="keywordtype">int</span> int_have_stored_integral(<span class="keywordtype">int</span> sh1,<span class="keywordtype">int</span> sh2,<span class="keywordtype">int</span> sh3,<span class="keywordtype">int</span> sh4,
<a name="l00330"></a>00330 <span class="keywordtype">int</span> p12,<span class="keywordtype">int</span> p34,<span class="keywordtype">int</span> p13p24);
<a name="l00331"></a>00331 <span class="keywordtype">void</span> int_store_integral(<span class="keywordtype">int</span> sh1,<span class="keywordtype">int</span> sh2,<span class="keywordtype">int</span> sh3,<span class="keywordtype">int</span> sh4,
<a name="l00332"></a>00332 <span class="keywordtype">int</span> p12,<span class="keywordtype">int</span> p34,<span class="keywordtype">int</span> p13p24,
<a name="l00333"></a>00333 <span class="keywordtype">int</span> size);
<a name="l00334"></a>00334
<a name="l00335"></a>00335 <span class="comment">// from offsets.cc</span>
<a name="l00336"></a>00336 <span class="keyword">protected</span>:
<a name="l00337"></a>00337 <span class="keywordtype">void</span> int_initialize_offsets2();
<a name="l00338"></a>00338 <span class="keywordtype">void</span> int_done_offsets2();
<a name="l00339"></a>00339
<a name="l00340"></a>00340 <span class="comment">// from comp2e3c.cc</span>
<a name="l00341"></a>00341 <span class="keyword">protected</span>:
<a name="l00342"></a>00342 <span class="keywordtype">void</span> make_int_unit_shell();
<a name="l00343"></a>00343 <span class="keywordtype">void</span> delete_int_unit_shell();
<a name="l00344"></a>00344
<a name="l00345"></a>00345 <span class="keyword">protected</span>:
<a name="l00346"></a>00346 <span class="comment">// for intermediate storage:</span>
<a name="l00347"></a>00347 <span class="keywordtype">int</span> used_storage_;
<a name="l00348"></a>00348 <span class="keywordtype">int</span> used_storage_build_;
<a name="l00349"></a>00349 <span class="keywordtype">int</span> used_storage_shift_;
<a name="l00350"></a>00350
<a name="l00351"></a>00351 <span class="keyword">public</span>:
<a name="l00352"></a>00352 <span class="comment">// bs4 must be null for 3 center integrals</span>
<a name="l00353"></a>00353 <span class="comment">// bs2 must be null for 2 center integrals</span>
<a name="l00354"></a>00354 <span class="comment">// bs1 and bs3 must be nonnull.</span>
<a name="l00355"></a>00355 <a class="code" href="classsc_1_1Int2eV3.html" title="Int2eV3 is a class wrapper for the two body part of the C language IntV3 library...">Int2eV3</a>(<a class="code" href="classsc_1_1Integral.html" title="The Integral abstract class acts as a factory to provide objects that compute one...">Integral</a> *,
<a name="l00356"></a>00356 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&bs1,
<a name="l00357"></a>00357 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&bs2,
<a name="l00358"></a>00358 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&bs3,
<a name="l00359"></a>00359 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&bs4,
<a name="l00360"></a>00360 <span class="keywordtype">int</span> order, <span class="keywordtype">size_t</span> storage);
<a name="l00361"></a>00361 ~<a class="code" href="classsc_1_1Int2eV3.html" title="Int2eV3 is a class wrapper for the two body part of the C language IntV3 library...">Int2eV3</a>();
<a name="l00362"></a>00362
<a name="l00363"></a>00363 <span class="comment">// storage.cc: for the storage of integrals</span>
<a name="l00364"></a>00364 <span class="keywordtype">void</span> init_storage(<span class="keywordtype">int</span> size);
<a name="l00365"></a>00365 <span class="keywordtype">void</span> done_storage();
<a name="l00366"></a>00366
<a name="l00367"></a>00367 <span class="comment">// for intermediate storage</span>
<a name="l00368"></a>00368 <span class="keywordtype">int</span> storage_used() { <span class="keywordflow">return</span> used_storage_; }
<a name="l00369"></a>00369
<a name="l00370"></a>00370 <span class="comment">// bounds.cc</span>
<a name="l00371"></a>00371 <span class="keywordtype">void</span> init_bounds();
<a name="l00372"></a>00372 <span class="keywordtype">void</span> init_bounds_1der();
<a name="l00373"></a>00373 <span class="keywordtype">void</span> done_bounds();
<a name="l00374"></a>00374 <span class="keywordtype">void</span> done_bounds_1der();
<a name="l00375"></a>00375 <span class="comment">// Covert a bound to/from the log of the bound (returns 2^bound)</span>
<a name="l00376"></a>00376 <span class="comment">// replace:</span>
<a name="l00377"></a>00377 <span class="comment">//double int_bound_to_double(int bound);</span>
<a name="l00378"></a>00378 <span class="comment">//double int_bound_double(int value);</span>
<a name="l00379"></a>00379 <span class="comment">//int int_bound_log(double value);</span>
<a name="l00380"></a>00380 <span class="keyword">static</span> <span class="keywordtype">double</span> logbound_to_bound(<span class="keywordtype">int</span>);
<a name="l00381"></a>00381 <span class="keyword">static</span> <span class="keywordtype">int</span> bound_to_logbound(<span class="keywordtype">double</span> value);
<a name="l00382"></a>00382
<a name="l00383"></a>00383 <span class="comment">// If redundant is false the redundant integrals that arise</span>
<a name="l00384"></a>00384 <span class="comment">// when a shell index is repeated are stored.</span>
<a name="l00385"></a>00385 <span class="comment">// The default is true.</span>
<a name="l00386"></a>00386 <span class="keywordtype">int</span> redundant() { <span class="keywordflow">return</span> redundant_; }
<a name="l00387"></a>00387 <span class="keywordtype">void</span> set_redundant(<span class="keywordtype">int</span> i) { redundant_ = i; }
<a name="l00388"></a>00388
<a name="l00389"></a>00389 <span class="comment">// If permute is true the routines are allowed to permute indices.</span>
<a name="l00390"></a>00390 <span class="comment">// The default is false.</span>
<a name="l00391"></a>00391 <span class="keywordtype">int</span> permute() { <span class="keywordflow">return</span> permute_; }
<a name="l00392"></a>00392 <span class="keywordtype">void</span> set_permute(<span class="keywordtype">int</span> i) { permute_ = i; }
<a name="l00393"></a>00393
<a name="l00394"></a>00394 <span class="keywordtype">int</span> used_storage()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> used_storage_; }
<a name="l00395"></a>00395
<a name="l00396"></a>00396 <span class="comment">// from comp2e.cc</span>
<a name="l00397"></a>00397 <span class="keywordtype">void</span> erep(<span class="keywordtype">int</span> &psh1, <span class="keywordtype">int</span> &psh2, <span class="keywordtype">int</span> &psh3, <span class="keywordtype">int</span> &psh4);
<a name="l00398"></a>00398 <span class="keywordtype">void</span> erep(<span class="keywordtype">int</span> *shells, <span class="keywordtype">int</span> *sizes);
<a name="l00399"></a>00399 <span class="keywordtype">void</span> erep_all1der(<span class="keywordtype">int</span> &psh1, <span class="keywordtype">int</span> &psh2, <span class="keywordtype">int</span> &psh3, <span class="keywordtype">int</span> &psh4,
<a name="l00400"></a>00400 der_centersv3_t *der_centers);
<a name="l00401"></a>00401 <span class="keywordtype">void</span> erep_all1der(<span class="keywordtype">int</span> *shells, <span class="keywordtype">int</span> *sizes,
<a name="l00402"></a>00402 der_centersv3_t *dercenters);
<a name="l00403"></a>00403
<a name="l00404"></a>00404 <span class="comment">// from comp2e3c.cc</span>
<a name="l00405"></a>00405 <span class="keywordtype">void</span> erep_2center(<span class="keywordtype">int</span> &psh1, <span class="keywordtype">int</span> &psh2);
<a name="l00406"></a>00406 <span class="keywordtype">void</span> erep_2center(<span class="keywordtype">int</span> *shells, <span class="keywordtype">int</span> *sizes);
<a name="l00407"></a>00407 <span class="keywordtype">void</span> erep_3center(<span class="keywordtype">int</span> &psh1, <span class="keywordtype">int</span> &psh2, <span class="keywordtype">int</span> &psh3);
<a name="l00408"></a>00408 <span class="keywordtype">void</span> erep_3center(<span class="keywordtype">int</span> *shells, <span class="keywordtype">int</span> *sizes);
<a name="l00409"></a>00409
<a name="l00410"></a>00410 <span class="comment">// from bounds.cc</span>
<a name="l00411"></a>00411 <span class="keywordtype">int</span> erep_4bound(<span class="keywordtype">int</span> s1, <span class="keywordtype">int</span> s2, <span class="keywordtype">int</span> s3, <span class="keywordtype">int</span> s4);
<a name="l00412"></a>00412 <span class="keywordtype">int</span> erep_4bound_1der(<span class="keywordtype">int</span> s1, <span class="keywordtype">int</span> s2, <span class="keywordtype">int</span> s3, <span class="keywordtype">int</span> s4);
<a name="l00413"></a>00413
<a name="l00414"></a>00414 <span class="keywordtype">double</span> *buffer() { <span class="keywordflow">return</span> int_buffer; }
<a name="l00415"></a>00415
<a name="l00416"></a>00416 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> basis()
<a name="l00417"></a>00417 {
<a name="l00418"></a>00418 <span class="keywordflow">if</span> (bs1_==bs2_ && bs1_ == bs3_ && bs1_ == bs4_) <span class="keywordflow">return</span> bs1_;
<a name="l00419"></a>00419 <span class="keywordflow">return</span> 0;
<a name="l00420"></a>00420 }
<a name="l00421"></a>00421 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> basis1() { <span class="keywordflow">return</span> bs1_; }
<a name="l00422"></a>00422 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> basis2() { <span class="keywordflow">return</span> bs2_; }
<a name="l00423"></a>00423 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> basis3() { <span class="keywordflow">return</span> bs3_; }
<a name="l00424"></a>00424 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> basis4() { <span class="keywordflow">return</span> bs4_; }
<a name="l00425"></a>00425
<a name="l00426"></a>00426 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> cs1()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> int_cs1; }
<a name="l00427"></a>00427 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> cs2()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> int_cs2; }
<a name="l00428"></a>00428 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> cs3()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> int_cs3; }
<a name="l00429"></a>00429 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> cs4()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> int_cs4; }
<a name="l00430"></a>00430
<a name="l00431"></a>00431 <a class="code" href="classsc_1_1GaussianBasisSet.html" title="The GaussianBasisSet class is used describe a basis set composed of atomic gaussian...">GaussianBasisSet</a> * pcs1()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> int_cs1.<a class="code" href="classsc_1_1Ref.html#3124e47ef37912b60d0c8b18f811c16a" title="Returns a pointer the reference counted object.">pointer</a>(); }
<a name="l00432"></a>00432 <a class="code" href="classsc_1_1GaussianBasisSet.html" title="The GaussianBasisSet class is used describe a basis set composed of atomic gaussian...">GaussianBasisSet</a> * pcs2()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> int_cs2.<a class="code" href="classsc_1_1Ref.html#3124e47ef37912b60d0c8b18f811c16a" title="Returns a pointer the reference counted object.">pointer</a>(); }
<a name="l00433"></a>00433 <a class="code" href="classsc_1_1GaussianBasisSet.html" title="The GaussianBasisSet class is used describe a basis set composed of atomic gaussian...">GaussianBasisSet</a> * pcs3()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> int_cs3.<a class="code" href="classsc_1_1Ref.html#3124e47ef37912b60d0c8b18f811c16a" title="Returns a pointer the reference counted object.">pointer</a>(); }
<a name="l00434"></a>00434 <a class="code" href="classsc_1_1GaussianBasisSet.html" title="The GaussianBasisSet class is used describe a basis set composed of atomic gaussian...">GaussianBasisSet</a> * pcs4()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> int_cs4.<a class="code" href="classsc_1_1Ref.html#3124e47ef37912b60d0c8b18f811c16a" title="Returns a pointer the reference counted object.">pointer</a>(); }
<a name="l00435"></a>00435 };
<a name="l00436"></a>00436
<a name="l00437"></a>00437 }
<a name="l00438"></a>00438
<a name="l00439"></a>00439 <span class="preprocessor">#endif</span>
<a name="l00440"></a>00440 <span class="preprocessor"></span>
<a name="l00441"></a>00441 <span class="comment">// Local Variables:</span>
<a name="l00442"></a>00442 <span class="comment">// mode: c++</span>
<a name="l00443"></a>00443 <span class="comment">// c-file-style: "CLJ"</span>
<a name="l00444"></a>00444 <span class="comment">// End:</span>
</pre></div></div>
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