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<h1>effh.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">// effh.h --- definition of the effective fock builder classes</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 &lt;cljanss@limitpt.com&gt;</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_scf_effh_h</span>
<a name="l00029"></a>00029 <span class="preprocessor"></span><span class="preprocessor">#define _chemistry_qc_scf_effh_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 &lt;math/scmat/blkiter.h&gt;</span>
<a name="l00036"></a>00036 <span class="preprocessor">#include &lt;math/scmat/blocked.h&gt;</span>
<a name="l00037"></a>00037 <span class="preprocessor">#include &lt;chemistry/qc/scf/scf.h&gt;</span>
<a name="l00038"></a>00038 
<a name="l00039"></a>00039 <span class="keyword">namespace </span>sc {
<a name="l00040"></a>00040 
<a name="l00041"></a>00041 <span class="keyword">class </span>AccumEffectiveH: <span class="keyword">public</span> BlockedSCElementOp2 {
<a name="l00042"></a>00042   <span class="keyword">protected</span>:
<a name="l00043"></a>00043     SCF *scf_;
<a name="l00044"></a>00044     <span class="keywordtype">double</span> coef_[18];
<a name="l00045"></a>00045 
<a name="l00046"></a>00046     <span class="keyword">virtual</span> <span class="keywordtype">void</span> init() =0;
<a name="l00047"></a>00047     
<a name="l00048"></a>00048     <span class="comment">// hindex is 0 for the closed and 1 for the open shell fock matrix</span>
<a name="l00049"></a>00049     <span class="comment">// shelli and shellj are 0 for closed, 1 for open, and 2 for virtual</span>
<a name="l00050"></a>00050     <span class="keywordtype">int</span> index(<span class="keywordtype">int</span> hindex, <span class="keywordtype">int</span> shelli, <span class="keywordtype">int</span> shellj);
<a name="l00051"></a>00051 
<a name="l00052"></a>00052     <span class="comment">// converts an occupation number to a shell number</span>
<a name="l00053"></a>00053     <span class="keywordtype">int</span> shell(<span class="keywordtype">double</span>);
<a name="l00054"></a>00054 
<a name="l00055"></a>00055     <span class="keywordtype">double</span>&amp; coef(<span class="keywordtype">int</span> i, <span class="keywordtype">int</span> j, <span class="keywordtype">int</span> k) { <span class="keywordflow">return</span> coef_[index(i,j,k)]; }
<a name="l00056"></a>00056 
<a name="l00057"></a>00057   <span class="keyword">public</span>:
<a name="l00058"></a>00058     AccumEffectiveH(SCF*);
<a name="l00059"></a>00059     <span class="keyword">virtual</span> ~AccumEffectiveH();
<a name="l00060"></a>00060 
<a name="l00061"></a>00061     <span class="keyword">virtual</span> <span class="keywordtype">void</span> process(SCMatrixBlockIter&amp;,SCMatrixBlockIter&amp;);
<a name="l00062"></a>00062 };
<a name="l00063"></a>00063 
<a name="l00064"></a>00064 <span class="comment">//  Guest &amp; Saunders general form </span>
<a name="l00065"></a>00065 <span class="comment">//        C        O         V</span>
<a name="l00066"></a>00066 <span class="comment">//    ----------</span>
<a name="l00067"></a>00067 <span class="comment">//    |        |</span>
<a name="l00068"></a>00068 <span class="comment">// C  |   fc   |</span>
<a name="l00069"></a>00069 <span class="comment">//    |        |</span>
<a name="l00070"></a>00070 <span class="comment">//    -------------------</span>
<a name="l00071"></a>00071 <span class="comment">//    |        |        |</span>
<a name="l00072"></a>00072 <span class="comment">// O  | 2fc-fo |   fc   |</span>
<a name="l00073"></a>00073 <span class="comment">//    |        |        |</span>
<a name="l00074"></a>00074 <span class="comment">//    ----------------------------</span>
<a name="l00075"></a>00075 <span class="comment">//    |        |        |        |</span>
<a name="l00076"></a>00076 <span class="comment">// V  |   fc   |   fo   |   fc   |</span>
<a name="l00077"></a>00077 <span class="comment">//    |        |        |        |</span>
<a name="l00078"></a>00078 <span class="comment">//    ----------------------------</span>
<a name="l00079"></a>00079 <span class="keyword">class </span>GSGeneralEffH: <span class="keyword">public</span> AccumEffectiveH {
<a name="l00080"></a>00080   <span class="keyword">protected</span>:
<a name="l00081"></a>00081     <span class="keywordtype">void</span> init();
<a name="l00082"></a>00082     
<a name="l00083"></a>00083   <span class="keyword">public</span>:
<a name="l00084"></a>00084     GSGeneralEffH(SCF*);
<a name="l00085"></a>00085     ~GSGeneralEffH();
<a name="l00086"></a>00086 };
<a name="l00087"></a>00087 
<a name="l00088"></a>00088 <span class="comment">//  Guest &amp; Saunders' form for high spin</span>
<a name="l00089"></a>00089 <span class="comment">//        C        O         V</span>
<a name="l00090"></a>00090 <span class="comment">//    ----------</span>
<a name="l00091"></a>00091 <span class="comment">//    |        |</span>
<a name="l00092"></a>00092 <span class="comment">// C  | 2fc-fo |</span>
<a name="l00093"></a>00093 <span class="comment">//    |        |</span>
<a name="l00094"></a>00094 <span class="comment">//    -------------------</span>
<a name="l00095"></a>00095 <span class="comment">//    |        |        |</span>
<a name="l00096"></a>00096 <span class="comment">// O  | 2fc-fo | 2fc-fo |</span>
<a name="l00097"></a>00097 <span class="comment">//    |        |        |</span>
<a name="l00098"></a>00098 <span class="comment">//    ----------------------------</span>
<a name="l00099"></a>00099 <span class="comment">//    |        |        |        |</span>
<a name="l00100"></a>00100 <span class="comment">// V  |   fc   |   fo   | 2fc-fo |</span>
<a name="l00101"></a>00101 <span class="comment">//    |        |        |        |</span>
<a name="l00102"></a>00102 <span class="comment">//    ----------------------------</span>
<a name="l00103"></a>00103 <span class="keyword">class </span>GSHighSpinEffH: <span class="keyword">public</span> AccumEffectiveH {
<a name="l00104"></a>00104   <span class="keyword">protected</span>:
<a name="l00105"></a>00105     <span class="keywordtype">void</span> init();
<a name="l00106"></a>00106 
<a name="l00107"></a>00107   <span class="keyword">public</span>:
<a name="l00108"></a>00108     GSHighSpinEffH(SCF*);
<a name="l00109"></a>00109     ~GSHighSpinEffH();
<a name="l00110"></a>00110 };
<a name="l00111"></a>00111 
<a name="l00112"></a>00112 <span class="comment">//  test form</span>
<a name="l00113"></a>00113 <span class="comment">//        C        O         V</span>
<a name="l00114"></a>00114 <span class="comment">//    ----------</span>
<a name="l00115"></a>00115 <span class="comment">//    |        |</span>
<a name="l00116"></a>00116 <span class="comment">// C  |   fo   |</span>
<a name="l00117"></a>00117 <span class="comment">//    |        |</span>
<a name="l00118"></a>00118 <span class="comment">//    -------------------</span>
<a name="l00119"></a>00119 <span class="comment">//    |        |        |</span>
<a name="l00120"></a>00120 <span class="comment">// O  | 2fc-fo |   fo   |</span>
<a name="l00121"></a>00121 <span class="comment">//    |        |        |</span>
<a name="l00122"></a>00122 <span class="comment">//    ----------------------------</span>
<a name="l00123"></a>00123 <span class="comment">//    |        |        |        |</span>
<a name="l00124"></a>00124 <span class="comment">// V  |   fc   |   fo   |   fo   |</span>
<a name="l00125"></a>00125 <span class="comment">//    |        |        |        |</span>
<a name="l00126"></a>00126 <span class="comment">//    ----------------------------</span>
<a name="l00127"></a>00127 <span class="keyword">class </span>TestEffH: <span class="keyword">public</span> AccumEffectiveH {
<a name="l00128"></a>00128   <span class="keyword">protected</span>:
<a name="l00129"></a>00129     <span class="keywordtype">void</span> init();
<a name="l00130"></a>00130 
<a name="l00131"></a>00131   <span class="keyword">public</span>:
<a name="l00132"></a>00132     TestEffH(SCF*);
<a name="l00133"></a>00133     ~TestEffH();
<a name="l00134"></a>00134 };
<a name="l00135"></a>00135 
<a name="l00136"></a>00136 <span class="comment">//  form for converged wavefunction</span>
<a name="l00137"></a>00137 <span class="comment">//        C        O         V</span>
<a name="l00138"></a>00138 <span class="comment">//    ----------</span>
<a name="l00139"></a>00139 <span class="comment">//    |        |</span>
<a name="l00140"></a>00140 <span class="comment">// C  |   fc   |</span>
<a name="l00141"></a>00141 <span class="comment">//    |        |</span>
<a name="l00142"></a>00142 <span class="comment">//    -------------------</span>
<a name="l00143"></a>00143 <span class="comment">//    |        |        |</span>
<a name="l00144"></a>00144 <span class="comment">// O  | 2fc-fo |   fo   |</span>
<a name="l00145"></a>00145 <span class="comment">//    |        |        |</span>
<a name="l00146"></a>00146 <span class="comment">//    ----------------------------</span>
<a name="l00147"></a>00147 <span class="comment">//    |        |        |        |</span>
<a name="l00148"></a>00148 <span class="comment">// V  |   fc   |   fo   |   fo   |</span>
<a name="l00149"></a>00149 <span class="comment">//    |        |        |        |</span>
<a name="l00150"></a>00150 <span class="comment">//    ----------------------------</span>
<a name="l00151"></a>00151 <span class="keyword">class </span>PsiEffH: <span class="keyword">public</span> AccumEffectiveH {
<a name="l00152"></a>00152   <span class="keyword">protected</span>:
<a name="l00153"></a>00153     <span class="keywordtype">void</span> init();
<a name="l00154"></a>00154 
<a name="l00155"></a>00155   <span class="keyword">public</span>:
<a name="l00156"></a>00156     PsiEffH(SCF*);
<a name="l00157"></a>00157     ~PsiEffH();
<a name="l00158"></a>00158 };
<a name="l00159"></a>00159 
<a name="l00160"></a>00160 }
<a name="l00161"></a>00161 
<a name="l00162"></a>00162 <span class="preprocessor">#endif</span>
<a name="l00163"></a>00163 <span class="preprocessor"></span>
<a name="l00164"></a>00164 <span class="comment">// Local Variables:</span>
<a name="l00165"></a>00165 <span class="comment">// mode: c++</span>
<a name="l00166"></a>00166 <span class="comment">// c-file-style: "ETS"</span>
<a name="l00167"></a>00167 <span class="comment">// End:</span>
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