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<hr><h1>scfops.h</h1><div class="fragment"><pre>00001 <font class="comment">//</font>
00002 <font class="comment">// scfden.h</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: Edward Seidl &lt;seidl@janed.com&gt;</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_scfops_h</font>
00029 <font class="preprocessor"></font><font class="preprocessor">#define _chemistry_qc_scf_scfops_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 &lt;math/scmat/elemop.h&gt;</font>
00036 <font class="preprocessor">#include &lt;math/scmat/blocked.h&gt;</font>
00037 
00038 <font class="preprocessor">#include &lt;chemistry/qc/scf/scf.h&gt;</font>
00039 
00040 <font class="keyword">namespace </font>sc {
00041 
00042 <font class="keyword">class </font>SCFEnergy : <font class="keyword">public</font> SCElementOp2 {
00043   <font class="keyword">private</font>:
00044     <font class="keywordtype">double</font> eelec;
00045     <font class="keywordtype">int</font> deferred_;
00046     
00047   <font class="keyword">public</font>:
00048     SCFEnergy();
00049     ~SCFEnergy();
00050 
00051     <font class="keywordtype">int</font> has_collect();
00052     <font class="keywordtype">void</font> defer_collect(<font class="keywordtype">int</font> h);
00053     <font class="keywordtype">void</font> collect(<font class="keyword">const</font> Ref&lt;MessageGrp&gt;&amp;grp);
00054     <font class="keywordtype">double</font> result();
00055     <font class="keywordtype">void</font> reset();
00056 
00057     <font class="keywordtype">void</font> process(SCMatrixBlockIter&amp;i, SCMatrixBlockIter&amp;j);
00058 };
00059 
00060 <font class="keyword">class </font>LevelShift : <font class="keyword">public</font> BlockedSCElementOp {
00061   <font class="keyword">protected</font>:
00062     SCF *scf_;
00063     <font class="keywordtype">double</font> shift;
00064 
00065   <font class="keyword">public</font>:
00066     LevelShift(SCF*);
00067     ~LevelShift();
00068 
00069     <font class="keywordtype">int</font> has_side_effects();
00070     <font class="keywordtype">void</font> set_shift(<font class="keywordtype">double</font>);
00071     
00072     <font class="keywordtype">void</font> process(SCMatrixBlockIter&amp;);
00073 };
00074 
00075 <font class="keyword">class </font>ALevelShift : <font class="keyword">public</font> LevelShift {
00076   <font class="keyword">public</font>:
00077     ALevelShift(SCF*);
00078     ~ALevelShift();
00079     <font class="keywordtype">void</font> process(SCMatrixBlockIter&amp;);
00080 };
00081 
00082 <font class="keyword">class </font>BLevelShift : <font class="keyword">public</font> LevelShift {
00083   <font class="keyword">public</font>:
00084     BLevelShift(SCF*);
00085     ~BLevelShift();
00086     <font class="keywordtype">void</font> process(SCMatrixBlockIter&amp;);
00087 };
00088 
00089 <font class="comment">// MO lagrangian</font>
00090 <font class="comment">//       c  o  v</font>
00091 <font class="comment">//  c  |FC|FC| 0|</font>
00092 <font class="comment">//     ----------</font>
00093 <font class="comment">//  o  |FC|FO| 0|</font>
00094 <font class="comment">//     ----------</font>
00095 <font class="comment">//  v  | 0| 0| 0|</font>
00096 <font class="comment">//</font>
00097 <font class="keyword">class </font>MOLagrangian : <font class="keyword">public</font> BlockedSCElementOp2 {
00098   <font class="keyword">private</font>:
00099     SCF *scf_;
00100 
00101   <font class="keyword">public</font>:
00102     MOLagrangian(SCF* s);
00103     ~MOLagrangian();
00104 
00105     <font class="keywordtype">int</font> has_side_effects();
00106 
00107     <font class="keywordtype">void</font> process(SCMatrixBlockIter&amp; bi1, SCMatrixBlockIter&amp; bi2);
00108 };
00109 
00110 }
00111 
00112 <font class="preprocessor">#endif</font>
00113 <font class="preprocessor"></font>
00114 <font class="comment">// Local Variables:</font>
00115 <font class="comment">// mode: c++</font>
00116 <font class="comment">// c-file-style: "ETS"</font>
00117 <font class="comment">// End:</font>
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