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<hr><h1>sointegral.h</h1><div class="fragment"><pre>00001 <font class="comment">//</font>
00002 <font class="comment">// sointegral.h --- definition of the Integral class</font>
00003 <font class="comment">//</font>
00004 <font class="comment">// Copyright (C) 1998 Limit Point Systems, Inc.</font>
00005 <font class="comment">//</font>
00006 <font class="comment">// Author: Curtis Janssen <cljanss@limitpt.com></font>
00007 <font class="comment">// Maintainer: LPS</font>
00008 <font class="comment">//</font>
00009 <font class="comment">// This file is part of the SC Toolkit.</font>
00010 <font class="comment">//</font>
00011 <font class="comment">// The SC Toolkit is free software; you can redistribute it and/or modify</font>
00012 <font class="comment">// it under the terms of the GNU Library General Public License as published by</font>
00013 <font class="comment">// the Free Software Foundation; either version 2, or (at your option)</font>
00014 <font class="comment">// any later version.</font>
00015 <font class="comment">//</font>
00016 <font class="comment">// The SC Toolkit is distributed in the hope that it will be useful,</font>
00017 <font class="comment">// but WITHOUT ANY WARRANTY; without even the implied warranty of</font>
00018 <font class="comment">// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the</font>
00019 <font class="comment">// GNU Library General Public License for more details.</font>
00020 <font class="comment">//</font>
00021 <font class="comment">// You should have received a copy of the GNU Library General Public License</font>
00022 <font class="comment">// along with the SC Toolkit; see the file COPYING.LIB. If not, write to</font>
00023 <font class="comment">// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.</font>
00024 <font class="comment">//</font>
00025 <font class="comment">// The U.S. Government is granted a limited license as per AL 91-7.</font>
00026 <font class="comment">//</font>
00027
00028 <font class="preprocessor">#ifndef _chemistry_qc_basis_sointegral_h</font>
00029 <font class="preprocessor"></font><font class="preprocessor">#define _chemistry_qc_basis_sointegral_h</font>
00030 <font class="preprocessor"></font>
00031 <font class="preprocessor">#ifdef __GNUC__</font>
00032 <font class="preprocessor"></font><font class="preprocessor">#pragma interface</font>
00033 <font class="preprocessor"></font><font class="preprocessor">#endif</font>
00034 <font class="preprocessor"></font>
00035 <font class="preprocessor">#include <chemistry/qc/basis/integral.h></font>
00036 <font class="preprocessor">#include <chemistry/qc/basis/tbint.h></font>
00037 <font class="preprocessor">#include <chemistry/qc/basis/sobasis.h></font>
00038
00039 <font class="keyword">namespace </font>sc {
00040
00041 <font class="keyword">class </font>OneBodySOInt : <font class="keyword">public</font> RefCount {
00042 <font class="keyword">protected</font>:
00043 Ref<OneBodyInt> ob_;
00044
00045 Ref<SOBasis> b1_;
00046 Ref<SOBasis> b2_;
00047
00048 <font class="keywordtype">double</font> *buffer_;
00049
00050 <font class="keywordtype">int</font> only_totally_symmetric_;
00051 <font class="keyword">public</font>:
00052 OneBodySOInt(<font class="keyword">const</font> Ref<OneBodyInt> &);
00053 <font class="keyword">virtual</font> ~OneBodySOInt();
00054
00055 Ref<SOBasis> basis() <font class="keyword">const</font>;
00056 Ref<SOBasis> basis1() <font class="keyword">const</font>;
00057 Ref<SOBasis> basis2() <font class="keyword">const</font>;
00058
00059 <font class="keyword">const</font> <font class="keywordtype">double</font> * buffer()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> buffer_; }
00060
00061 <font class="keyword">virtual</font> <font class="keywordtype">void</font> compute_shell(<font class="keywordtype">int</font>,<font class="keywordtype">int</font>);
00062
00063 <font class="comment">// an index of -1 for a shell indicates any shell</font>
00064 <font class="comment">//virtual int log2_shell_bound(int= -1,int= -1) = 0;</font>
00065
00066 <font class="keyword">virtual</font> <font class="keywordtype">void</font> reinitialize();
00067
00068 <font class="keywordtype">int</font> only_totally_symmetric()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> only_totally_symmetric_; }
00069 <font class="keywordtype">void</font> set_only_totally_symmetric(<font class="keywordtype">int</font> i)<font class="keyword"> </font>{ only_totally_symmetric_ = i; }
00070 };
00071
00072
00073
00074 <font class="keyword">class </font>TwoBodySOInt : <font class="keyword">public</font> RefCount {
00075 <font class="keyword">protected</font>:
00076 Ref<TwoBodyInt> tb_;
00077
00078 Ref<SOBasis> b1_;
00079 Ref<SOBasis> b2_;
00080 Ref<SOBasis> b3_;
00081 Ref<SOBasis> b4_;
00082
00083 <font class="keywordtype">double</font> *buffer_;
00084
00085 <font class="keywordtype">int</font> redundant_;
00086 <font class="keywordtype">int</font> only_totally_symmetric_;
00087 <font class="keyword">public</font>:
00088 TwoBodySOInt(<font class="keyword">const</font> Ref<TwoBodyInt> &);
00089 <font class="keyword">virtual</font> ~TwoBodySOInt();
00090
00091 Ref<SOBasis> basis() <font class="keyword">const</font>;
00092 Ref<SOBasis> basis1() <font class="keyword">const</font>;
00093 Ref<SOBasis> basis2() <font class="keyword">const</font>;
00094 Ref<SOBasis> basis3() <font class="keyword">const</font>;
00095 Ref<SOBasis> basis4() <font class="keyword">const</font>;
00096
00097 <font class="keyword">const</font> <font class="keywordtype">double</font> * buffer()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> buffer_; }
00098
00099 <font class="keyword">virtual</font> <font class="keywordtype">void</font> compute_shell(<font class="keywordtype">int</font>,<font class="keywordtype">int</font>,<font class="keywordtype">int</font>,<font class="keywordtype">int</font>);
00100
00101 <font class="comment">// an index of -1 for a shell indicates any shell</font>
00102 <font class="comment">//virtual int log2_shell_bound(int= -1,int= -1,int= -1,int= -1) = 0;</font>
00103
00104 <font class="comment">// if redundant is true, then keep redundant integrals in buffer_. The</font>
00105 <font class="comment">// default is true.</font>
00106 <font class="keywordtype">int</font> redundant()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> redundant_; }
00107 <font class="comment">// cannot do nonredundant at the moment</font>
00108 <font class="comment">//void set_redundant(int i) { redundant_ = i; }</font>
00109
00110 <font class="keywordtype">int</font> only_totally_symmetric()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> only_totally_symmetric_; }
00111 <font class="keywordtype">void</font> set_only_totally_symmetric(<font class="keywordtype">int</font> i)<font class="keyword"> </font>{ only_totally_symmetric_ = i; }
00112 };
00113
00114 }
00115
00116 <font class="preprocessor">#endif</font>
00117 <font class="preprocessor"></font>
00118 <font class="comment">// Local Variables:</font>
00119 <font class="comment">// mode: c++</font>
00120 <font class="comment">// c-file-style: "CLJ"</font>
00121 <font class="comment">// End:</font>
</div></pre><hr>
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