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<h1>tbint.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">// tbint.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: Edward Seidl <seidl@janed.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_tbint_h</span>
<a name="l00029"></a>00029 <span class="preprocessor"></span><span class="preprocessor">#define _chemistry_qc_basis_tbint_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 <util/ref/ref.h></span>
<a name="l00036"></a>00036 <span class="preprocessor">#include <util/group/message.h></span>
<a name="l00037"></a>00037 <span class="preprocessor">#include <chemistry/qc/basis/gaussbas.h></span>
<a name="l00038"></a>00038 <span class="preprocessor">#include <chemistry/qc/basis/dercent.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="comment">// //////////////////////////////////////////////////////////////////////////</span>
<a name="l00043"></a>00043
<a name="l00044"></a>00044 <span class="keyword">class </span>Integral;
<a name="l00045"></a>00045
<a name="l00049"></a><a class="code" href="classsc_1_1TwoBodyInt.html">00049</a> <span class="keyword">class </span><a class="code" href="classsc_1_1TwoBodyInt.html" title="This is an abstract base type for classes that compute integrals involving two electrons...">TwoBodyInt</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="l00050"></a>00050 <span class="keyword">protected</span>:
<a name="l00051"></a>00051 <span class="comment">// this is who created me</span>
<a name="l00052"></a>00052 <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="l00053"></a>00053
<a name="l00054"></a>00054 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bs1_;
<a name="l00055"></a>00055 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bs2_;
<a name="l00056"></a>00056 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bs3_;
<a name="l00057"></a>00057 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bs4_;
<a name="l00058"></a>00058
<a name="l00059"></a>00059 <span class="keywordtype">double</span> *buffer_;
<a name="l00060"></a>00060
<a name="l00061"></a>00061 <span class="keywordtype">int</span> redundant_;
<a name="l00062"></a>00062
<a name="l00063"></a>00063 <a class="code" href="classsc_1_1TwoBodyInt.html" title="This is an abstract base type for classes that compute integrals involving two electrons...">TwoBodyInt</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 class="code" href="classsc_1_1TwoBodyInt.html#d82057c5dd1dec3ea34955d5f983f051" title="Return the integral factory that was used to create this object.">integral</a>,
<a name="l00064"></a>00064 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&bs1,
<a name="l00065"></a>00065 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&bs2,
<a name="l00066"></a>00066 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&bs3,
<a name="l00067"></a>00067 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&bs4);
<a name="l00068"></a>00068 <span class="keyword">public</span>:
<a name="l00069"></a>00069 <span class="keyword">virtual</span> ~<a class="code" href="classsc_1_1TwoBodyInt.html" title="This is an abstract base type for classes that compute integrals involving two electrons...">TwoBodyInt</a>();
<a name="l00070"></a>00070
<a name="l00072"></a>00072 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyInt.html#0041992c66d116f14ac8eae28badd157" title="Return the number of basis functions on center one.">nbasis</a>() <span class="keyword">const</span>;
<a name="l00073"></a>00073
<a name="l00075"></a>00075 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyInt.html#001a9fcd555544d771bd8330d617538f" title="Return the number of basis functions on center one.">nbasis1</a>() <span class="keyword">const</span>;
<a name="l00077"></a>00077 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyInt.html#b799c42bc8d67508267ed704712e277c" title="Return the number of basis functions on center two.">nbasis2</a>() <span class="keyword">const</span>;
<a name="l00079"></a>00079 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyInt.html#81f6a560ed0fed432435b1032963082b" title="Return the number of basis functions on center three.">nbasis3</a>() <span class="keyword">const</span>;
<a name="l00081"></a>00081 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyInt.html#7cb3ec17a751dc9caa7d9410e8d5e0b7" title="Return the number of basis functions on center four.">nbasis4</a>() <span class="keyword">const</span>;
<a name="l00082"></a>00082
<a name="l00084"></a>00084 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyInt.html#14abd020cdd7f1e767c8642087ae08df" title="Return the number of shells on center one.">nshell</a>() <span class="keyword">const</span>;
<a name="l00085"></a>00085
<a name="l00087"></a>00087 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyInt.html#bfae3c604e9d20bd6724d0d61b8ddd04" title="Return the number of shells on center one.">nshell1</a>() <span class="keyword">const</span>;
<a name="l00089"></a>00089 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyInt.html#eab51aaa244d6e1b903df9537a1447a5" title="Return the number of shells on center two.">nshell2</a>() <span class="keyword">const</span>;
<a name="l00091"></a>00091 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyInt.html#d506593d15a1cc62f8a1b1e875a6012d" title="Return the number of shells on center three.">nshell3</a>() <span class="keyword">const</span>;
<a name="l00093"></a>00093 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyInt.html#4f616aa16fd50e4d707fbcce91a61efe" title="Return the number of shells on center four.">nshell4</a>() <span class="keyword">const</span>;
<a name="l00094"></a>00094
<a name="l00096"></a>00096 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> <a class="code" href="classsc_1_1TwoBodyInt.html#7c69c6f54992af91b7a0c6c17deceb73" title="Return the basis set on center one.">basis</a>();
<a name="l00097"></a>00097
<a name="l00099"></a>00099 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> <a class="code" href="classsc_1_1TwoBodyInt.html#eedf76f3df61201745b95641f4d7148a" title="Return the basis set on center one.">basis1</a>();
<a name="l00101"></a>00101 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> <a class="code" href="classsc_1_1TwoBodyInt.html#04e231a4b59a1ca7131e89c077788c1e" title="Return the basis set on center two.">basis2</a>();
<a name="l00103"></a>00103 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> <a class="code" href="classsc_1_1TwoBodyInt.html#3fd5b40b06f36f555708350aa2ceeed1" title="Return the basis set on center three.">basis3</a>();
<a name="l00105"></a>00105 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> <a class="code" href="classsc_1_1TwoBodyInt.html#f0c92b225a0ee35d15c88de3093f8147" title="Return the basis set on center four.">basis4</a>();
<a name="l00106"></a>00106
<a name="l00111"></a><a class="code" href="classsc_1_1TwoBodyInt.html#bdb2ef0bc352b1fc45d24762db128740">00111</a> <span class="keyword">enum</span> <a class="code" href="classsc_1_1TwoBodyInt.html#bdb2ef0bc352b1fc45d24762db128740" title="Types of two-body integrals that TwoBodyInt understands: eri stands for electron...">tbint_type</a> { eri=0, r12=1, r12t1=2, r12t2=3};
<a name="l00113"></a><a class="code" href="classsc_1_1TwoBodyInt.html#a07c640739f7c8eaa241e9627cdbc257">00113</a> <span class="keyword">static</span> <span class="keyword">const</span> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyInt.html#a07c640739f7c8eaa241e9627cdbc257" title="The total number of such types.">num_tbint_types</a> = 4;
<a name="l00114"></a>00114
<a name="l00119"></a>00119 <span class="keyword">virtual</span> <span class="keyword">const</span> <span class="keywordtype">double</span> * <a class="code" href="classsc_1_1TwoBodyInt.html#b24568aed97fba3ae323fc6651074aa6" title="The computed shell integrals will be put in the buffer returned by this member.">buffer</a>(<a class="code" href="classsc_1_1TwoBodyInt.html#bdb2ef0bc352b1fc45d24762db128740" title="Types of two-body integrals that TwoBodyInt understands: eri stands for electron...">tbint_type</a> type = eri) <span class="keyword">const</span>;
<a name="l00120"></a>00120
<a name="l00124"></a>00124 <span class="keyword">virtual</span> <span class="keywordtype">void</span> <a class="code" href="classsc_1_1TwoBodyInt.html#8d1110a67d7886e6251a5d8158f603ed" title="Given four shell indices, integrals will be computed and placed in the buffer.">compute_shell</a>(<span class="keywordtype">int</span>,<span class="keywordtype">int</span>,<span class="keywordtype">int</span>,<span class="keywordtype">int</span>) = 0;
<a name="l00125"></a>00125
<a name="l00129"></a>00129 <span class="keyword">virtual</span> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyInt.html#31e5b92b6c787ab65e76399eaae50389" title="Return log base 2 of the maximum magnitude of any integral in a shell block obtained...">log2_shell_bound</a>(<span class="keywordtype">int</span>= -1,<span class="keywordtype">int</span>= -1,<span class="keywordtype">int</span>= -1,<span class="keywordtype">int</span>= -1) = 0;
<a name="l00130"></a>00130
<a name="l00133"></a><a class="code" href="classsc_1_1TwoBodyInt.html#cfda525dc7b4539a69fb2ff432061c5c">00133</a> <span class="keyword">virtual</span> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyInt.html#cfda525dc7b4539a69fb2ff432061c5c" title="If redundant is true, then keep redundant integrals in the buffer.">redundant</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> redundant_; }
<a name="l00135"></a><a class="code" href="classsc_1_1TwoBodyInt.html#4255c234dfbf5b609fad2611146bfcaf">00135</a> <span class="keyword">virtual</span> <span class="keywordtype">void</span> <a class="code" href="classsc_1_1TwoBodyInt.html#4255c234dfbf5b609fad2611146bfcaf" title="See redundant().">set_redundant</a>(<span class="keywordtype">int</span> i) { redundant_ = i; }
<a name="l00136"></a>00136
<a name="l00138"></a>00138 <span class="keyword">virtual</span> <span class="keywordtype">void</span> <a class="code" href="classsc_1_1TwoBodyInt.html#0a7baae7f8d06897887dc7fa08fd50a6" title="This storage is used to cache computed integrals.">set_integral_storage</a>(<span class="keywordtype">size_t</span> storage);
<a name="l00139"></a>00139
<a name="l00141"></a><a class="code" href="classsc_1_1TwoBodyInt.html#d82057c5dd1dec3ea34955d5f983f051">00141</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 class="code" href="classsc_1_1TwoBodyInt.html#d82057c5dd1dec3ea34955d5f983f051" title="Return the integral factory that was used to create this object.">integral</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> integral_; }
<a name="l00142"></a>00142
<a name="l00143"></a>00143 };
<a name="l00144"></a>00144
<a name="l00145"></a>00145 <span class="comment">// //////////////////////////////////////////////////////////////////////////</span>
<a name="l00146"></a>00146
<a name="l00150"></a><a class="code" href="classsc_1_1TwoBodyThreeCenterInt.html">00150</a> <span class="keyword">class </span><a class="code" href="classsc_1_1TwoBodyThreeCenterInt.html" title="This is an abstract base type for classes that compute integrals involving two electrons...">TwoBodyThreeCenterInt</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="l00151"></a>00151 <span class="keyword">protected</span>:
<a name="l00152"></a>00152 <span class="comment">// this is who created me</span>
<a name="l00153"></a>00153 <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="l00154"></a>00154
<a name="l00155"></a>00155 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bs1_;
<a name="l00156"></a>00156 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bs2_;
<a name="l00157"></a>00157 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bs3_;
<a name="l00158"></a>00158
<a name="l00159"></a>00159 <span class="keywordtype">double</span> *buffer_;
<a name="l00160"></a>00160
<a name="l00161"></a>00161 <span class="keywordtype">int</span> redundant_;
<a name="l00162"></a>00162
<a name="l00163"></a>00163 <a class="code" href="classsc_1_1TwoBodyThreeCenterInt.html" title="This is an abstract base type for classes that compute integrals involving two electrons...">TwoBodyThreeCenterInt</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 class="code" href="classsc_1_1TwoBodyThreeCenterInt.html#6b46371df0c3ebddaf2734f404fb1234" title="Return the integral factory that was used to create this object.">integral</a>,
<a name="l00164"></a>00164 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&bs1,
<a name="l00165"></a>00165 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&bs2,
<a name="l00166"></a>00166 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&bs3);
<a name="l00167"></a>00167 <span class="keyword">public</span>:
<a name="l00168"></a>00168 <span class="keyword">virtual</span> ~<a class="code" href="classsc_1_1TwoBodyThreeCenterInt.html" title="This is an abstract base type for classes that compute integrals involving two electrons...">TwoBodyThreeCenterInt</a>();
<a name="l00169"></a>00169
<a name="l00171"></a>00171 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyThreeCenterInt.html#c1b80be0d640ea10a2428b823c666ccb" title="Return the number of basis functions on center one.">nbasis</a>() <span class="keyword">const</span>;
<a name="l00172"></a>00172
<a name="l00174"></a>00174 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyThreeCenterInt.html#187b33638f9db56af16ff59a40a88495" title="Return the number of basis functions on center one.">nbasis1</a>() <span class="keyword">const</span>;
<a name="l00176"></a>00176 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyThreeCenterInt.html#f86460d37b6eadbbebd196492c821c92" title="Return the number of basis functions on center two.">nbasis2</a>() <span class="keyword">const</span>;
<a name="l00178"></a>00178 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyThreeCenterInt.html#58be75fd86e53e40503dbb9f842ac5ce" title="Return the number of basis functions on center three.">nbasis3</a>() <span class="keyword">const</span>;
<a name="l00179"></a>00179
<a name="l00181"></a>00181 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyThreeCenterInt.html#9e52777d1b4995d99733064bc6b2fdf7" title="Return the number of shells on center one.">nshell</a>() <span class="keyword">const</span>;
<a name="l00182"></a>00182
<a name="l00184"></a>00184 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyThreeCenterInt.html#8c01eaa3c3b4b4280c59012f59e1cf56" title="Return the number of shells on center one.">nshell1</a>() <span class="keyword">const</span>;
<a name="l00186"></a>00186 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyThreeCenterInt.html#838eaee4cb4592052aaa1f20189e1081" title="Return the number of shells on center two.">nshell2</a>() <span class="keyword">const</span>;
<a name="l00188"></a>00188 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyThreeCenterInt.html#b9ce06dd5904a4aa48c73871309b7d78" title="Return the number of shells on center three.">nshell3</a>() <span class="keyword">const</span>;
<a name="l00189"></a>00189
<a name="l00191"></a>00191 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> <a class="code" href="classsc_1_1TwoBodyThreeCenterInt.html#74abcf2f5a71fcc9e4b5493cc2062e47" title="Return the basis set on center one.">basis</a>();
<a name="l00192"></a>00192
<a name="l00194"></a>00194 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> <a class="code" href="classsc_1_1TwoBodyThreeCenterInt.html#00027861bda76a1b9382a45696593568" title="Return the basis set on center one.">basis1</a>();
<a name="l00196"></a>00196 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> <a class="code" href="classsc_1_1TwoBodyThreeCenterInt.html#c0b28351137a2032ca325173ec52bc4d" title="Return the basis set on center two.">basis2</a>();
<a name="l00198"></a>00198 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> <a class="code" href="classsc_1_1TwoBodyThreeCenterInt.html#fd94e5210063fd3b538edebe1a800017" title="Return the basis set on center three.">basis3</a>();
<a name="l00199"></a>00199
<a name="l00204"></a><a class="code" href="classsc_1_1TwoBodyThreeCenterInt.html#fa11219aab553048208ddf31a606e391">00204</a> <span class="keyword">enum</span> <a class="code" href="classsc_1_1TwoBodyThreeCenterInt.html#fa11219aab553048208ddf31a606e391" title="Types of two-body integrals that TwoBodyInt understands: eri stands for electron...">tbint_type</a> { eri=0, r12=1, r12t1=2, r12t2=3};
<a name="l00206"></a><a class="code" href="classsc_1_1TwoBodyThreeCenterInt.html#9e7c2e3006148d4d16e30f850a0bdbc8">00206</a> <span class="keyword">static</span> <span class="keyword">const</span> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyThreeCenterInt.html#9e7c2e3006148d4d16e30f850a0bdbc8" title="The total number of such types.">num_tbint_types</a> = 4;
<a name="l00207"></a>00207
<a name="l00212"></a>00212 <span class="keyword">virtual</span> <span class="keyword">const</span> <span class="keywordtype">double</span> * <a class="code" href="classsc_1_1TwoBodyThreeCenterInt.html#792c740b4f311b326bf41d1b2be7d78c" title="The computed shell integrals will be put in the buffer returned by this member.">buffer</a>(<a class="code" href="classsc_1_1TwoBodyThreeCenterInt.html#fa11219aab553048208ddf31a606e391" title="Types of two-body integrals that TwoBodyInt understands: eri stands for electron...">tbint_type</a> type = eri) <span class="keyword">const</span>;
<a name="l00213"></a>00213
<a name="l00217"></a>00217 <span class="keyword">virtual</span> <span class="keywordtype">void</span> <a class="code" href="classsc_1_1TwoBodyThreeCenterInt.html#8d5b8e5bde6cbea06a5d2012c299c1fa" title="Given three shell indices, integrals will be computed and placed in the buffer.">compute_shell</a>(<span class="keywordtype">int</span>,<span class="keywordtype">int</span>,<span class="keywordtype">int</span>) = 0;
<a name="l00218"></a>00218
<a name="l00222"></a>00222 <span class="keyword">virtual</span> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyThreeCenterInt.html#de7c7c0cba1861fab3ca00ccacb1cfb6" title="Return log base 2 of the maximum magnitude of any integral in a shell block obtained...">log2_shell_bound</a>(<span class="keywordtype">int</span>= -1,<span class="keywordtype">int</span>= -1,<span class="keywordtype">int</span>= -1) = 0;
<a name="l00223"></a>00223
<a name="l00226"></a><a class="code" href="classsc_1_1TwoBodyThreeCenterInt.html#2fea19b621519e61222e01647a102fa9">00226</a> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyThreeCenterInt.html#2fea19b621519e61222e01647a102fa9" title="If redundant is true, then keep redundant integrals in the buffer.">redundant</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> redundant_; }
<a name="l00228"></a><a class="code" href="classsc_1_1TwoBodyThreeCenterInt.html#fa896a69900ead41e1055ba03e80270d">00228</a> <span class="keywordtype">void</span> <a class="code" href="classsc_1_1TwoBodyThreeCenterInt.html#fa896a69900ead41e1055ba03e80270d" title="See redundant().">set_redundant</a>(<span class="keywordtype">int</span> i) { redundant_ = i; }
<a name="l00229"></a>00229
<a name="l00231"></a>00231 <span class="keyword">virtual</span> <span class="keywordtype">void</span> <a class="code" href="classsc_1_1TwoBodyThreeCenterInt.html#903d7dd2f6b3dcbdc2e70c5d1697cb96" title="This storage is used to cache computed integrals.">set_integral_storage</a>(<span class="keywordtype">size_t</span> storage);
<a name="l00232"></a>00232
<a name="l00234"></a><a class="code" href="classsc_1_1TwoBodyThreeCenterInt.html#6b46371df0c3ebddaf2734f404fb1234">00234</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 class="code" href="classsc_1_1TwoBodyThreeCenterInt.html#6b46371df0c3ebddaf2734f404fb1234" title="Return the integral factory that was used to create this object.">integral</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> integral_; }
<a name="l00235"></a>00235
<a name="l00236"></a>00236 };
<a name="l00237"></a>00237
<a name="l00238"></a>00238 <span class="comment">// //////////////////////////////////////////////////////////////////////////</span>
<a name="l00239"></a>00239
<a name="l00244"></a><a class="code" href="classsc_1_1TwoBodyTwoCenterInt.html">00244</a> <span class="keyword">class </span><a class="code" href="classsc_1_1TwoBodyTwoCenterInt.html" title="This is an abstract base type for classes that compute integrals involving two electrons...">TwoBodyTwoCenterInt</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="l00245"></a>00245 <span class="keyword">protected</span>:
<a name="l00246"></a>00246 <span class="comment">// this is who created me</span>
<a name="l00247"></a>00247 <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="l00248"></a>00248
<a name="l00249"></a>00249 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bs1_;
<a name="l00250"></a>00250 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bs2_;
<a name="l00251"></a>00251
<a name="l00252"></a>00252 <span class="keywordtype">double</span> *buffer_;
<a name="l00253"></a>00253
<a name="l00254"></a>00254 <span class="keywordtype">int</span> redundant_;
<a name="l00255"></a>00255
<a name="l00256"></a>00256 <a class="code" href="classsc_1_1TwoBodyTwoCenterInt.html" title="This is an abstract base type for classes that compute integrals involving two electrons...">TwoBodyTwoCenterInt</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 class="code" href="classsc_1_1TwoBodyTwoCenterInt.html#3bc897e3549fe8c44c8380df754183c4" title="Return the integral factory that was used to create this object.">integral</a>,
<a name="l00257"></a>00257 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&bs1,
<a name="l00258"></a>00258 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&bs2);
<a name="l00259"></a>00259 <span class="keyword">public</span>:
<a name="l00260"></a>00260 <span class="keyword">virtual</span> ~<a class="code" href="classsc_1_1TwoBodyTwoCenterInt.html" title="This is an abstract base type for classes that compute integrals involving two electrons...">TwoBodyTwoCenterInt</a>();
<a name="l00261"></a>00261
<a name="l00263"></a>00263 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyTwoCenterInt.html#6f8a2d6f173d9d2e6370e190349483e2" title="Return the number of basis functions on center one.">nbasis</a>() <span class="keyword">const</span>;
<a name="l00264"></a>00264
<a name="l00266"></a>00266 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyTwoCenterInt.html#5b2b61f347e39271ff2af8a87df15880" title="Return the number of basis functions on center one.">nbasis1</a>() <span class="keyword">const</span>;
<a name="l00268"></a>00268 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyTwoCenterInt.html#34cfd73d1441a6ec2d09cf1816cdce10" title="Return the number of basis functions on center two.">nbasis2</a>() <span class="keyword">const</span>;
<a name="l00269"></a>00269
<a name="l00271"></a>00271 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyTwoCenterInt.html#558c42647e55a2312b473d4b169f4960" title="Return the number of shells on center one.">nshell</a>() <span class="keyword">const</span>;
<a name="l00272"></a>00272
<a name="l00274"></a>00274 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyTwoCenterInt.html#f7990c78e973d93412e6c84a9a3a6940" title="Return the number of shells on center one.">nshell1</a>() <span class="keyword">const</span>;
<a name="l00276"></a>00276 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyTwoCenterInt.html#752ad486942ffc63ac7412fccf827438" title="Return the number of shells on center two.">nshell2</a>() <span class="keyword">const</span>;
<a name="l00277"></a>00277
<a name="l00279"></a>00279 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> <a class="code" href="classsc_1_1TwoBodyTwoCenterInt.html#5de02b322d509773e7ceff484c66de08" title="Return the basis set on center one.">basis</a>();
<a name="l00280"></a>00280
<a name="l00282"></a>00282 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> <a class="code" href="classsc_1_1TwoBodyTwoCenterInt.html#ec12b72d30b9553a035bc11ef6f5372e" title="Return the basis set on center one.">basis1</a>();
<a name="l00284"></a>00284 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> <a class="code" href="classsc_1_1TwoBodyTwoCenterInt.html#c1c10c97ab015205e565c604557e8555" title="Return the basis set on center two.">basis2</a>();
<a name="l00285"></a>00285
<a name="l00290"></a><a class="code" href="classsc_1_1TwoBodyTwoCenterInt.html#07123e236ab6dfc321b513326cf16d9d">00290</a> <span class="keyword">enum</span> <a class="code" href="classsc_1_1TwoBodyTwoCenterInt.html#07123e236ab6dfc321b513326cf16d9d" title="Types of two-body integrals that TwoBodyInt understands: eri stands for electron...">tbint_type</a> { eri=0, r12=1, r12t1=2, r12t2=3};
<a name="l00292"></a><a class="code" href="classsc_1_1TwoBodyTwoCenterInt.html#c53061a677aa4996c94800c36d8095da">00292</a> <span class="keyword">static</span> <span class="keyword">const</span> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyTwoCenterInt.html#c53061a677aa4996c94800c36d8095da" title="The total number of such types.">num_tbint_types</a> = 4;
<a name="l00293"></a>00293
<a name="l00298"></a>00298 <span class="keyword">virtual</span> <span class="keyword">const</span> <span class="keywordtype">double</span> * <a class="code" href="classsc_1_1TwoBodyTwoCenterInt.html#6d8d7e2078f77b20c4544f9017fae12b" title="The computed shell integrals will be put in the buffer returned by this member.">buffer</a>(<a class="code" href="classsc_1_1TwoBodyTwoCenterInt.html#07123e236ab6dfc321b513326cf16d9d" title="Types of two-body integrals that TwoBodyInt understands: eri stands for electron...">tbint_type</a> type = eri) <span class="keyword">const</span>;
<a name="l00299"></a>00299
<a name="l00303"></a>00303 <span class="keyword">virtual</span> <span class="keywordtype">void</span> <a class="code" href="classsc_1_1TwoBodyTwoCenterInt.html#f7d8221ab8f6758e844a62c163c54bb5" title="Given four shell indices, integrals will be computed and placed in the buffer.">compute_shell</a>(<span class="keywordtype">int</span>,<span class="keywordtype">int</span>) = 0;
<a name="l00304"></a>00304
<a name="l00308"></a>00308 <span class="keyword">virtual</span> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyTwoCenterInt.html#7c121f77fa5d7c5ebd033eb4ed7c53de" title="Return log base 2 of the maximum magnitude of any integral in a shell block obtained...">log2_shell_bound</a>(<span class="keywordtype">int</span>= -1,<span class="keywordtype">int</span>= -1) = 0;
<a name="l00309"></a>00309
<a name="l00312"></a><a class="code" href="classsc_1_1TwoBodyTwoCenterInt.html#2ff958c5abe98b09f6c316a9bb0730c1">00312</a> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyTwoCenterInt.html#2ff958c5abe98b09f6c316a9bb0730c1" title="If redundant is true, then keep redundant integrals in the buffer.">redundant</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> redundant_; }
<a name="l00314"></a><a class="code" href="classsc_1_1TwoBodyTwoCenterInt.html#a74dfc981fc719be4683938965be3daf">00314</a> <span class="keywordtype">void</span> <a class="code" href="classsc_1_1TwoBodyTwoCenterInt.html#a74dfc981fc719be4683938965be3daf" title="See redundant().">set_redundant</a>(<span class="keywordtype">int</span> i) { redundant_ = i; }
<a name="l00315"></a>00315
<a name="l00317"></a>00317 <span class="keyword">virtual</span> <span class="keywordtype">void</span> <a class="code" href="classsc_1_1TwoBodyTwoCenterInt.html#5083340c62e907f9ab6a29cf44a0d9d8" title="This storage is used to cache computed integrals.">set_integral_storage</a>(<span class="keywordtype">size_t</span> storage);
<a name="l00318"></a>00318
<a name="l00320"></a><a class="code" href="classsc_1_1TwoBodyTwoCenterInt.html#3bc897e3549fe8c44c8380df754183c4">00320</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 class="code" href="classsc_1_1TwoBodyTwoCenterInt.html#3bc897e3549fe8c44c8380df754183c4" title="Return the integral factory that was used to create this object.">integral</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> integral_; }
<a name="l00321"></a>00321
<a name="l00322"></a>00322 };
<a name="l00323"></a>00323
<a name="l00324"></a>00324 <span class="comment">// //////////////////////////////////////////////////////////////////////////</span>
<a name="l00325"></a>00325
<a name="l00326"></a>00326 <span class="keyword">class </span>ShellQuartetIter {
<a name="l00327"></a>00327 <span class="keyword">protected</span>:
<a name="l00328"></a>00328 <span class="keyword">const</span> <span class="keywordtype">double</span> * buf;
<a name="l00329"></a>00329 <span class="keywordtype">double</span> scale_;
<a name="l00330"></a>00330
<a name="l00331"></a>00331 <span class="keywordtype">int</span> redund_;
<a name="l00332"></a>00332
<a name="l00333"></a>00333 <span class="keywordtype">int</span> e12;
<a name="l00334"></a>00334 <span class="keywordtype">int</span> e34;
<a name="l00335"></a>00335 <span class="keywordtype">int</span> e13e24;
<a name="l00336"></a>00336
<a name="l00337"></a>00337 <span class="keywordtype">int</span> index;
<a name="l00338"></a>00338
<a name="l00339"></a>00339 <span class="keywordtype">int</span> istart;
<a name="l00340"></a>00340 <span class="keywordtype">int</span> jstart;
<a name="l00341"></a>00341 <span class="keywordtype">int</span> kstart;
<a name="l00342"></a>00342 <span class="keywordtype">int</span> lstart;
<a name="l00343"></a>00343
<a name="l00344"></a>00344 <span class="keywordtype">int</span> iend;
<a name="l00345"></a>00345 <span class="keywordtype">int</span> jend;
<a name="l00346"></a>00346 <span class="keywordtype">int</span> kend;
<a name="l00347"></a>00347 <span class="keywordtype">int</span> lend;
<a name="l00348"></a>00348
<a name="l00349"></a>00349 <span class="keywordtype">int</span> icur;
<a name="l00350"></a>00350 <span class="keywordtype">int</span> jcur;
<a name="l00351"></a>00351 <span class="keywordtype">int</span> kcur;
<a name="l00352"></a>00352 <span class="keywordtype">int</span> lcur;
<a name="l00353"></a>00353
<a name="l00354"></a>00354 <span class="keywordtype">int</span> i_;
<a name="l00355"></a>00355 <span class="keywordtype">int</span> j_;
<a name="l00356"></a>00356 <span class="keywordtype">int</span> k_;
<a name="l00357"></a>00357 <span class="keywordtype">int</span> l_;
<a name="l00358"></a>00358
<a name="l00359"></a>00359 <span class="keyword">public</span>:
<a name="l00360"></a>00360 ShellQuartetIter();
<a name="l00361"></a>00361 <span class="keyword">virtual</span> ~ShellQuartetIter();
<a name="l00362"></a>00362
<a name="l00363"></a>00363 <span class="keyword">virtual</span> <span class="keywordtype">void</span> init(<span class="keyword">const</span> <span class="keywordtype">double</span> *,
<a name="l00364"></a>00364 <span class="keywordtype">int</span>, <span class="keywordtype">int</span>, <span class="keywordtype">int</span>, <span class="keywordtype">int</span>,
<a name="l00365"></a>00365 <span class="keywordtype">int</span>, <span class="keywordtype">int</span>, <span class="keywordtype">int</span>, <span class="keywordtype">int</span>,
<a name="l00366"></a>00366 <span class="keywordtype">int</span>, <span class="keywordtype">int</span>, <span class="keywordtype">int</span>, <span class="keywordtype">int</span>,
<a name="l00367"></a>00367 <span class="keywordtype">double</span>, <span class="keywordtype">int</span>);
<a name="l00368"></a>00368
<a name="l00369"></a>00369 <span class="keyword">virtual</span> <span class="keywordtype">void</span> start();
<a name="l00370"></a>00370 <span class="keyword">virtual</span> <span class="keywordtype">void</span> next();
<a name="l00371"></a>00371
<a name="l00372"></a>00372 <span class="keywordtype">int</span> ready()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> icur < iend; }
<a name="l00373"></a>00373
<a name="l00374"></a>00374 <span class="keywordtype">int</span> i()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> i_; }
<a name="l00375"></a>00375 <span class="keywordtype">int</span> j()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> j_; }
<a name="l00376"></a>00376 <span class="keywordtype">int</span> k()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> k_; }
<a name="l00377"></a>00377 <span class="keywordtype">int</span> l()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> l_; }
<a name="l00378"></a>00378
<a name="l00379"></a>00379 <span class="keywordtype">int</span> nint()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> iend*jend*kend*lend; }
<a name="l00380"></a>00380
<a name="l00381"></a>00381 <span class="keywordtype">double</span> val()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> buf[index]*scale_; }
<a name="l00382"></a>00382 };
<a name="l00383"></a>00383
<a name="l00384"></a>00384 <span class="keyword">class </span>TwoBodyIntIter {
<a name="l00385"></a>00385 <span class="keyword">protected</span>:
<a name="l00386"></a>00386 Ref<TwoBodyInt> tbi;
<a name="l00387"></a>00387 ShellQuartetIter sqi;
<a name="l00388"></a>00388
<a name="l00389"></a>00389 <span class="keywordtype">int</span> iend;
<a name="l00390"></a>00390
<a name="l00391"></a>00391 <span class="keywordtype">int</span> icur;
<a name="l00392"></a>00392 <span class="keywordtype">int</span> jcur;
<a name="l00393"></a>00393 <span class="keywordtype">int</span> kcur;
<a name="l00394"></a>00394 <span class="keywordtype">int</span> lcur;
<a name="l00395"></a>00395
<a name="l00396"></a>00396 <span class="keyword">public</span>:
<a name="l00397"></a>00397 TwoBodyIntIter();
<a name="l00398"></a>00398 TwoBodyIntIter(<span class="keyword">const</span> Ref<TwoBodyInt>&);
<a name="l00399"></a>00399
<a name="l00400"></a>00400 <span class="keyword">virtual</span> ~TwoBodyIntIter();
<a name="l00401"></a>00401
<a name="l00402"></a>00402 <span class="keyword">virtual</span> <span class="keywordtype">void</span> start();
<a name="l00403"></a>00403 <span class="keyword">virtual</span> <span class="keywordtype">void</span> next();
<a name="l00404"></a>00404
<a name="l00405"></a>00405 <span class="keywordtype">int</span> ready()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> (icur < iend); }
<a name="l00406"></a>00406
<a name="l00407"></a>00407 <span class="keywordtype">int</span> ishell()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> icur; }
<a name="l00408"></a>00408 <span class="keywordtype">int</span> jshell()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> jcur; }
<a name="l00409"></a>00409 <span class="keywordtype">int</span> kshell()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> kcur; }
<a name="l00410"></a>00410 <span class="keywordtype">int</span> lshell()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> lcur; }
<a name="l00411"></a>00411
<a name="l00412"></a>00412 <span class="keyword">virtual</span> <span class="keywordtype">double</span> scale() <span class="keyword">const</span>;
<a name="l00413"></a>00413
<a name="l00414"></a>00414 ShellQuartetIter& current_quartet();
<a name="l00415"></a>00415 };
<a name="l00416"></a>00416
<a name="l00417"></a>00417 <span class="comment">// //////////////////////////////////////////////////////////////////////////</span>
<a name="l00418"></a>00418
<a name="l00422"></a><a class="code" href="classsc_1_1TwoBodyDerivInt.html">00422</a> <span class="keyword">class </span><a class="code" href="classsc_1_1TwoBodyDerivInt.html" title="This is an abstract base type for classes that compute integrals involving two electrons...">TwoBodyDerivInt</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="l00423"></a>00423 <span class="keyword">protected</span>:
<a name="l00424"></a>00424 <span class="comment">// this is who created me</span>
<a name="l00425"></a>00425 <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="l00426"></a>00426
<a name="l00427"></a>00427 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bs1_;
<a name="l00428"></a>00428 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bs2_;
<a name="l00429"></a>00429 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bs3_;
<a name="l00430"></a>00430 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bs4_;
<a name="l00431"></a>00431
<a name="l00432"></a>00432 <span class="keywordtype">double</span> *buffer_;
<a name="l00433"></a>00433
<a name="l00434"></a>00434 <a class="code" href="classsc_1_1TwoBodyDerivInt.html" title="This is an abstract base type for classes that compute integrals involving two electrons...">TwoBodyDerivInt</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>* integral,
<a name="l00435"></a>00435 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&b1,
<a name="l00436"></a>00436 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&b2,
<a name="l00437"></a>00437 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&b3,
<a name="l00438"></a>00438 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&b4);
<a name="l00439"></a>00439 <span class="keyword">public</span>:
<a name="l00440"></a>00440 <span class="keyword">virtual</span> ~<a class="code" href="classsc_1_1TwoBodyDerivInt.html" title="This is an abstract base type for classes that compute integrals involving two electrons...">TwoBodyDerivInt</a>();
<a name="l00441"></a>00441
<a name="l00443"></a>00443 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyDerivInt.html#0ed76c16282fdd7dfa3e8b1be6151e40" title="Return the number of basis functions on center one.">nbasis</a>() <span class="keyword">const</span>;
<a name="l00444"></a>00444
<a name="l00446"></a>00446 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyDerivInt.html#c0c2fffd7225f8d5e7b23035045025d8" title="Return the number of basis functions on center one.">nbasis1</a>() <span class="keyword">const</span>;
<a name="l00448"></a>00448 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyDerivInt.html#b66f63d96604e1ee1217e4b47300951d" title="Return the number of basis functions on center two.">nbasis2</a>() <span class="keyword">const</span>;
<a name="l00450"></a>00450 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyDerivInt.html#f019a4bc773ceaedd4743d4bd576a58d" title="Return the number of basis functions on center three.">nbasis3</a>() <span class="keyword">const</span>;
<a name="l00452"></a>00452 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyDerivInt.html#330225f0cdf8cf0208cde33a266aaa22" title="Return the number of basis functions on center four.">nbasis4</a>() <span class="keyword">const</span>;
<a name="l00453"></a>00453
<a name="l00455"></a>00455 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyDerivInt.html#f43a1cabbcb3de46aaa8eb7da484ccd8" title="Return the number of shells on center one.">nshell</a>() <span class="keyword">const</span>;
<a name="l00456"></a>00456
<a name="l00458"></a>00458 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyDerivInt.html#9465df2189580076e7f9120be01548ae" title="Return the number of shells on center one.">nshell1</a>() <span class="keyword">const</span>;
<a name="l00460"></a>00460 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyDerivInt.html#dbb4b849973dacc3b6cb024674949096" title="Return the number of shells on center two.">nshell2</a>() <span class="keyword">const</span>;
<a name="l00462"></a>00462 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyDerivInt.html#acc237a5196d25959b2e9e8980b64f1f" title="Return the number of shells on center three.">nshell3</a>() <span class="keyword">const</span>;
<a name="l00464"></a>00464 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyDerivInt.html#d70f1c8b7107ea72165bfbb8424f5fdf" title="Return the number of shells on center four.">nshell4</a>() <span class="keyword">const</span>;
<a name="l00465"></a>00465
<a name="l00467"></a>00467 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> <a class="code" href="classsc_1_1TwoBodyDerivInt.html#9032a38d8f8ba03bdf75abc489f5ea61" title="Return the basis set on center one.">basis</a>();
<a name="l00468"></a>00468
<a name="l00470"></a>00470 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> <a class="code" href="classsc_1_1TwoBodyDerivInt.html#87727be78d8925ed2eeeaef6465a9a73" title="Return the basis set on center one.">basis1</a>();
<a name="l00472"></a>00472 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> <a class="code" href="classsc_1_1TwoBodyDerivInt.html#55aba6643f8dc603f77b93408db0ba3e" title="Return the basis set on center two.">basis2</a>();
<a name="l00474"></a>00474 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> <a class="code" href="classsc_1_1TwoBodyDerivInt.html#67a3a21836cedaee1254467dbd5ba3eb" title="Return the basis set on center three.">basis3</a>();
<a name="l00476"></a>00476 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> <a class="code" href="classsc_1_1TwoBodyDerivInt.html#b7c41669f110131e0b95e997f2390217" title="Return the basis set on center four.">basis4</a>();
<a name="l00477"></a>00477
<a name="l00481"></a>00481 <span class="keyword">const</span> <span class="keywordtype">double</span> * <a class="code" href="classsc_1_1TwoBodyDerivInt.html#89f92bf2e19a2948b4ac6b3506f95a49" title="The computed shell integrals will be put in the buffer returned by this member.">buffer</a>() <span class="keyword">const</span>;
<a name="l00482"></a>00482
<a name="l00485"></a>00485 <span class="keyword">virtual</span> <span class="keywordtype">void</span> <a class="code" href="classsc_1_1TwoBodyDerivInt.html#0f5b1826c54eba71c49e9a364c347810" title="Given for shell indices, this will cause the integral buffer to be filled in.">compute_shell</a>(<span class="keywordtype">int</span>,<span class="keywordtype">int</span>,<span class="keywordtype">int</span>,<span class="keywordtype">int</span>,<a class="code" href="classsc_1_1DerivCenters.html" title="DerivCenters keeps track the centers that derivatives are taken with respect to.">DerivCenters</a>&) = 0;
<a name="l00486"></a>00486
<a name="l00489"></a>00489 <span class="keyword">virtual</span> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyDerivInt.html#39e09518413be5742edaf8532a536309" title="Return log base 2 of the maximum magnitude of any integral in a shell block.">log2_shell_bound</a>(<span class="keywordtype">int</span>= -1,<span class="keywordtype">int</span>= -1,<span class="keywordtype">int</span>= -1,<span class="keywordtype">int</span>= -1) = 0;
<a name="l00490"></a>00490 };
<a name="l00491"></a>00491
<a name="l00492"></a>00492 <span class="comment">// //////////////////////////////////////////////////////////////////////////</span>
<a name="l00493"></a>00493
<a name="l00497"></a><a class="code" href="classsc_1_1TwoBodyThreeCenterDerivInt.html">00497</a> <span class="keyword">class </span><a class="code" href="classsc_1_1TwoBodyThreeCenterDerivInt.html" title="This is an abstract base type for classes that compute three centers integrals involving...">TwoBodyThreeCenterDerivInt</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="l00498"></a>00498 <span class="keyword">protected</span>:
<a name="l00499"></a>00499 <span class="comment">// this is who created me</span>
<a name="l00500"></a>00500 <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="l00501"></a>00501
<a name="l00502"></a>00502 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bs1_;
<a name="l00503"></a>00503 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bs2_;
<a name="l00504"></a>00504 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bs3_;
<a name="l00505"></a>00505
<a name="l00506"></a>00506 <span class="keywordtype">double</span> *buffer_;
<a name="l00507"></a>00507
<a name="l00508"></a>00508 <a class="code" href="classsc_1_1TwoBodyThreeCenterDerivInt.html" title="This is an abstract base type for classes that compute three centers integrals involving...">TwoBodyThreeCenterDerivInt</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>* integral,
<a name="l00509"></a>00509 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&b1,
<a name="l00510"></a>00510 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&b2,
<a name="l00511"></a>00511 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&b3);
<a name="l00512"></a>00512 <span class="keyword">public</span>:
<a name="l00513"></a>00513 <span class="keyword">virtual</span> ~<a class="code" href="classsc_1_1TwoBodyThreeCenterDerivInt.html" title="This is an abstract base type for classes that compute three centers integrals involving...">TwoBodyThreeCenterDerivInt</a>();
<a name="l00514"></a>00514
<a name="l00516"></a>00516 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyThreeCenterDerivInt.html#3b0c666f09c66ca0a93fcba0b7e93b89" title="Return the number of basis functions on center one.">nbasis</a>() <span class="keyword">const</span>;
<a name="l00517"></a>00517
<a name="l00519"></a>00519 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyThreeCenterDerivInt.html#5dbb5eec716778983f86f853524318f1" title="Return the number of basis functions on center one.">nbasis1</a>() <span class="keyword">const</span>;
<a name="l00521"></a>00521 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyThreeCenterDerivInt.html#d6629669375104657b7337767088418c" title="Return the number of basis functions on center two.">nbasis2</a>() <span class="keyword">const</span>;
<a name="l00523"></a>00523 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyThreeCenterDerivInt.html#63f819d8b93d20a319cffef26b3f9e7c" title="Return the number of basis functions on center three.">nbasis3</a>() <span class="keyword">const</span>;
<a name="l00524"></a>00524
<a name="l00526"></a>00526 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyThreeCenterDerivInt.html#f1a72053e4b2ce59be9823dd039b46ae" title="Return the number of shells on center one.">nshell</a>() <span class="keyword">const</span>;
<a name="l00527"></a>00527
<a name="l00529"></a>00529 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyThreeCenterDerivInt.html#f2ca86b47751cb12aaca0a6967ddd2c2" title="Return the number of shells on center one.">nshell1</a>() <span class="keyword">const</span>;
<a name="l00531"></a>00531 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyThreeCenterDerivInt.html#d96bbee3f6e6bf3e0b60cdb3649e3bbd" title="Return the number of shells on center two.">nshell2</a>() <span class="keyword">const</span>;
<a name="l00533"></a>00533 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyThreeCenterDerivInt.html#eb2ced9ddf942d72ee470ad74f6068da" title="Return the number of shells on center three.">nshell3</a>() <span class="keyword">const</span>;
<a name="l00534"></a>00534
<a name="l00536"></a>00536 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> <a class="code" href="classsc_1_1TwoBodyThreeCenterDerivInt.html#4da9f9511dd94f3dca8f5bef44ec7e58" title="Return the basis set on center one.">basis</a>();
<a name="l00537"></a>00537
<a name="l00539"></a>00539 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> <a class="code" href="classsc_1_1TwoBodyThreeCenterDerivInt.html#8f304ce6e562b37eda335351930b7769" title="Return the basis set on center one.">basis1</a>();
<a name="l00541"></a>00541 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> <a class="code" href="classsc_1_1TwoBodyThreeCenterDerivInt.html#fa28965bc6fbd64788f62ccf68f25f9f" title="Return the basis set on center two.">basis2</a>();
<a name="l00543"></a>00543 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> <a class="code" href="classsc_1_1TwoBodyThreeCenterDerivInt.html#a44efd705adf3909ebe8fb1a042288b9" title="Return the basis set on center three.">basis3</a>();
<a name="l00544"></a>00544
<a name="l00548"></a>00548 <span class="keyword">const</span> <span class="keywordtype">double</span> * <a class="code" href="classsc_1_1TwoBodyThreeCenterDerivInt.html#9f33f03d9fe5c57378e7d4d39bd088ee" title="The computed shell integrals will be put in the buffer returned by this member.">buffer</a>() <span class="keyword">const</span>;
<a name="l00549"></a>00549
<a name="l00552"></a>00552 <span class="keyword">virtual</span> <span class="keywordtype">void</span> <a class="code" href="classsc_1_1TwoBodyThreeCenterDerivInt.html#8163b9edc38b89a17d30baa923830a3f" title="Given for shell indices, this will cause the integral buffer to be filled in.">compute_shell</a>(<span class="keywordtype">int</span>,<span class="keywordtype">int</span>,<span class="keywordtype">int</span>,<a class="code" href="classsc_1_1DerivCenters.html" title="DerivCenters keeps track the centers that derivatives are taken with respect to.">DerivCenters</a>&) = 0;
<a name="l00553"></a>00553
<a name="l00556"></a>00556 <span class="keyword">virtual</span> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyThreeCenterDerivInt.html#252bbb6c587fd3d5d5e80505103759c2" title="Return log base 2 of the maximum magnitude of any integral in a shell block.">log2_shell_bound</a>(<span class="keywordtype">int</span>= -1,<span class="keywordtype">int</span>= -1,<span class="keywordtype">int</span>= -1) = 0;
<a name="l00557"></a>00557 };
<a name="l00558"></a>00558
<a name="l00559"></a>00559 <span class="comment">// //////////////////////////////////////////////////////////////////////////</span>
<a name="l00560"></a>00560
<a name="l00564"></a><a class="code" href="classsc_1_1TwoBodyTwoCenterDerivInt.html">00564</a> <span class="keyword">class </span><a class="code" href="classsc_1_1TwoBodyTwoCenterDerivInt.html" title="This is an abstract base type for classes that compute two centers integrals involving...">TwoBodyTwoCenterDerivInt</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="l00565"></a>00565 <span class="keyword">protected</span>:
<a name="l00566"></a>00566 <span class="comment">// this is who created me</span>
<a name="l00567"></a>00567 <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="l00568"></a>00568
<a name="l00569"></a>00569 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bs1_;
<a name="l00570"></a>00570 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bs2_;
<a name="l00571"></a>00571
<a name="l00572"></a>00572 <span class="keywordtype">double</span> *buffer_;
<a name="l00573"></a>00573
<a name="l00574"></a>00574 <a class="code" href="classsc_1_1TwoBodyTwoCenterDerivInt.html" title="This is an abstract base type for classes that compute two centers integrals involving...">TwoBodyTwoCenterDerivInt</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>* integral,
<a name="l00575"></a>00575 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&b1,
<a name="l00576"></a>00576 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&b2);
<a name="l00577"></a>00577 <span class="keyword">public</span>:
<a name="l00578"></a>00578 <span class="keyword">virtual</span> ~<a class="code" href="classsc_1_1TwoBodyTwoCenterDerivInt.html" title="This is an abstract base type for classes that compute two centers integrals involving...">TwoBodyTwoCenterDerivInt</a>();
<a name="l00579"></a>00579
<a name="l00581"></a>00581 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyTwoCenterDerivInt.html#2fa37cec0874d97b6ea7abb1c260dce5" title="Return the number of basis functions on center one.">nbasis</a>() <span class="keyword">const</span>;
<a name="l00582"></a>00582
<a name="l00584"></a>00584 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyTwoCenterDerivInt.html#a7e5b3697183d34e7facf3ad70a4a524" title="Return the number of basis functions on center one.">nbasis1</a>() <span class="keyword">const</span>;
<a name="l00586"></a>00586 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyTwoCenterDerivInt.html#41e878359c72331d9428a738edf33982" title="Return the number of basis functions on center two.">nbasis2</a>() <span class="keyword">const</span>;
<a name="l00587"></a>00587
<a name="l00589"></a>00589 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyTwoCenterDerivInt.html#6a18739d0dc9299119e6aaa1ff9d99aa" title="Return the number of shells on center one.">nshell</a>() <span class="keyword">const</span>;
<a name="l00590"></a>00590
<a name="l00592"></a>00592 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyTwoCenterDerivInt.html#82ca0957558ba25f406867b0e8bb243a" title="Return the number of shells on center one.">nshell1</a>() <span class="keyword">const</span>;
<a name="l00594"></a>00594 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyTwoCenterDerivInt.html#3748d7c52e2883d94fd30e787d296a35" title="Return the number of shells on center two.">nshell2</a>() <span class="keyword">const</span>;
<a name="l00595"></a>00595
<a name="l00597"></a>00597 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> <a class="code" href="classsc_1_1TwoBodyTwoCenterDerivInt.html#d422d623272200b3e31644f3363ecca6" title="Return the basis set on center one.">basis</a>();
<a name="l00598"></a>00598
<a name="l00600"></a>00600 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> <a class="code" href="classsc_1_1TwoBodyTwoCenterDerivInt.html#c60563220254bad6973793d657ba34ff" title="Return the basis set on center one.">basis1</a>();
<a name="l00602"></a>00602 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> <a class="code" href="classsc_1_1TwoBodyTwoCenterDerivInt.html#64b0051b269887355855946ef674fe39" title="Return the basis set on center two.">basis2</a>();
<a name="l00603"></a>00603
<a name="l00607"></a>00607 <span class="keyword">const</span> <span class="keywordtype">double</span> * <a class="code" href="classsc_1_1TwoBodyTwoCenterDerivInt.html#0626672f1de6ef5285c2d334cf413dfc" title="The computed shell integrals will be put in the buffer returned by this member.">buffer</a>() <span class="keyword">const</span>;
<a name="l00608"></a>00608
<a name="l00611"></a>00611 <span class="keyword">virtual</span> <span class="keywordtype">void</span> <a class="code" href="classsc_1_1TwoBodyTwoCenterDerivInt.html#6723172093b791600930f62a7132e375" title="Given for shell indices, this will cause the integral buffer to be filled in.">compute_shell</a>(<span class="keywordtype">int</span>,<span class="keywordtype">int</span>,<a class="code" href="classsc_1_1DerivCenters.html" title="DerivCenters keeps track the centers that derivatives are taken with respect to.">DerivCenters</a>&) = 0;
<a name="l00612"></a>00612
<a name="l00615"></a>00615 <span class="keyword">virtual</span> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyTwoCenterDerivInt.html#9c6944b3974d770e4b09600d3b1b1a35" title="Return log base 2 of the maximum magnitude of any integral in a shell block.">log2_shell_bound</a>(<span class="keywordtype">int</span>= -1,<span class="keywordtype">int</span>= -1) = 0;
<a name="l00616"></a>00616 };
<a name="l00617"></a>00617
<a name="l00618"></a>00618 }
<a name="l00619"></a>00619
<a name="l00620"></a>00620 <span class="preprocessor">#endif</span>
<a name="l00621"></a>00621 <span class="preprocessor"></span>
<a name="l00622"></a>00622 <span class="comment">// Local Variables:</span>
<a name="l00623"></a>00623 <span class="comment">// mode: c++</span>
<a name="l00624"></a>00624 <span class="comment">// c-file-style: "ETS"</span>
<a name="l00625"></a>00625 <span class="comment">// End:</span>
</pre></div></div>
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