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<hr><h1>effh.h</h1><div class="fragment"><pre>00001 <font class="comment">//</font>
00002 <font class="comment">// effh.h --- definition of the effective fock builder classes</font>
00003 <font class="comment">//</font>
00004 <font class="comment">// Copyright (C) 1996 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_scf_effh_h</font>
00029 <font class="preprocessor"></font><font class="preprocessor">#define _chemistry_qc_scf_effh_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 <math/scmat/blkiter.h></font>
00036 <font class="preprocessor">#include <math/scmat/blocked.h></font>
00037 <font class="preprocessor">#include <chemistry/qc/scf/scf.h></font>
00038
00039 <font class="keyword">namespace </font>sc {
00040
00041 <font class="keyword">class </font>AccumEffectiveH: <font class="keyword">public</font> BlockedSCElementOp2 {
00042 <font class="keyword">protected</font>:
00043 SCF *scf_;
00044 <font class="keywordtype">double</font> coef_[18];
00045
00046 <font class="keyword">virtual</font> <font class="keywordtype">void</font> init() =0;
00047
00048 <font class="comment">// hindex is 0 for the closed and 1 for the open shell fock matrix</font>
00049 <font class="comment">// shelli and shellj are 0 for closed, 1 for open, and 2 for virtual</font>
00050 <font class="keywordtype">int</font> index(<font class="keywordtype">int</font> hindex, <font class="keywordtype">int</font> shelli, <font class="keywordtype">int</font> shellj);
00051
00052 <font class="comment">// converts an occupation number to a shell number</font>
00053 <font class="keywordtype">int</font> shell(<font class="keywordtype">double</font>);
00054
00055 <font class="keywordtype">double</font>& coef(<font class="keywordtype">int</font> i, <font class="keywordtype">int</font> j, <font class="keywordtype">int</font> k)<font class="keyword"> </font>{ <font class="keywordflow">return</font> coef_[index(i,j,k)]; }
00056
00057 <font class="keyword">public</font>:
00058 AccumEffectiveH(SCF*);
00059 <font class="keyword">virtual</font> ~AccumEffectiveH();
00060
00061 <font class="keyword">virtual</font> <font class="keywordtype">void</font> process(SCMatrixBlockIter&,SCMatrixBlockIter&);
00062 };
00063
00064 <font class="comment">// Guest & Saunders general form </font>
00065 <font class="comment">// C O V</font>
00066 <font class="comment">// ----------</font>
00067 <font class="comment">// | |</font>
00068 <font class="comment">// C | fc |</font>
00069 <font class="comment">// | |</font>
00070 <font class="comment">// -------------------</font>
00071 <font class="comment">// | | |</font>
00072 <font class="comment">// O | 2fc-fo | fc |</font>
00073 <font class="comment">// | | |</font>
00074 <font class="comment">// ----------------------------</font>
00075 <font class="comment">// | | | |</font>
00076 <font class="comment">// V | fc | fo | fc |</font>
00077 <font class="comment">// | | | |</font>
00078 <font class="comment">// ----------------------------</font>
00079 <font class="keyword">class </font>GSGeneralEffH: <font class="keyword">public</font> AccumEffectiveH {
00080 <font class="keyword">protected</font>:
00081 <font class="keywordtype">void</font> init();
00082
00083 <font class="keyword">public</font>:
00084 GSGeneralEffH(SCF*);
00085 ~GSGeneralEffH();
00086 };
00087
00088 <font class="comment">// Guest & Saunders' form for high spin</font>
00089 <font class="comment">// C O V</font>
00090 <font class="comment">// ----------</font>
00091 <font class="comment">// | |</font>
00092 <font class="comment">// C | 2fc-fo |</font>
00093 <font class="comment">// | |</font>
00094 <font class="comment">// -------------------</font>
00095 <font class="comment">// | | |</font>
00096 <font class="comment">// O | 2fc-fo | 2fc-fo |</font>
00097 <font class="comment">// | | |</font>
00098 <font class="comment">// ----------------------------</font>
00099 <font class="comment">// | | | |</font>
00100 <font class="comment">// V | fc | fo | 2fc-fo |</font>
00101 <font class="comment">// | | | |</font>
00102 <font class="comment">// ----------------------------</font>
00103 <font class="keyword">class </font>GSHighSpinEffH: <font class="keyword">public</font> AccumEffectiveH {
00104 <font class="keyword">protected</font>:
00105 <font class="keywordtype">void</font> init();
00106
00107 <font class="keyword">public</font>:
00108 GSHighSpinEffH(SCF*);
00109 ~GSHighSpinEffH();
00110 };
00111
00112 <font class="comment">// test form</font>
00113 <font class="comment">// C O V</font>
00114 <font class="comment">// ----------</font>
00115 <font class="comment">// | |</font>
00116 <font class="comment">// C | fo |</font>
00117 <font class="comment">// | |</font>
00118 <font class="comment">// -------------------</font>
00119 <font class="comment">// | | |</font>
00120 <font class="comment">// O | 2fc-fo | fo |</font>
00121 <font class="comment">// | | |</font>
00122 <font class="comment">// ----------------------------</font>
00123 <font class="comment">// | | | |</font>
00124 <font class="comment">// V | fc | fo | fo |</font>
00125 <font class="comment">// | | | |</font>
00126 <font class="comment">// ----------------------------</font>
00127 <font class="keyword">class </font>TestEffH: <font class="keyword">public</font> AccumEffectiveH {
00128 <font class="keyword">protected</font>:
00129 <font class="keywordtype">void</font> init();
00130
00131 <font class="keyword">public</font>:
00132 TestEffH(SCF*);
00133 ~TestEffH();
00134 };
00135
00136 <font class="comment">// form for converged wavefunction</font>
00137 <font class="comment">// C O V</font>
00138 <font class="comment">// ----------</font>
00139 <font class="comment">// | |</font>
00140 <font class="comment">// C | fc |</font>
00141 <font class="comment">// | |</font>
00142 <font class="comment">// -------------------</font>
00143 <font class="comment">// | | |</font>
00144 <font class="comment">// O | 2fc-fo | fo |</font>
00145 <font class="comment">// | | |</font>
00146 <font class="comment">// ----------------------------</font>
00147 <font class="comment">// | | | |</font>
00148 <font class="comment">// V | fc | fo | fo |</font>
00149 <font class="comment">// | | | |</font>
00150 <font class="comment">// ----------------------------</font>
00151 <font class="keyword">class </font>PsiEffH: <font class="keyword">public</font> AccumEffectiveH {
00152 <font class="keyword">protected</font>:
00153 <font class="keywordtype">void</font> init();
00154
00155 <font class="keyword">public</font>:
00156 PsiEffH(SCF*);
00157 ~PsiEffH();
00158 };
00159
00160 }
00161
00162 <font class="preprocessor">#endif</font>
00163 <font class="preprocessor"></font>
00164 <font class="comment">// Local Variables:</font>
00165 <font class="comment">// mode: c++</font>
00166 <font class="comment">// c-file-style: "ETS"</font>
00167 <font class="comment">// End:</font>
</div></pre><hr>
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