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<hr><h1>diis.h</h1><div class="fragment"><pre>00001 <font class="comment">//</font>
00002 <font class="comment">// diis.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: 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 _math_optimize_diis_h</font>
00029 <font class="preprocessor"></font><font class="preprocessor">#define _math_optimize_diis_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/optimize/scextrap.h></font>
00036
00037 <font class="keyword">namespace </font>sc {
00038
<a name="l00040"></a><a class="code" href="class_sc__DIIS.html">00040</a> <font class="keyword">class </font>DIIS: <font class="keyword">public</font> SelfConsistentExtrapolation {
00041 <font class="keyword">protected</font>:
00042 <font class="keywordtype">int</font> start;
00043 <font class="keywordtype">int</font> ndiis;
00044 <font class="keywordtype">int</font> iter;
00045 <font class="keywordtype">int</font> ngroup;
00046 <font class="keywordtype">int</font> ngroupdiis;
00047 <font class="keywordtype">double</font> damping_factor;
00048
00049 <font class="keywordtype">double</font> * btemp;
00050 <font class="keywordtype">double</font> ** bold;
00051 <font class="keywordtype">double</font> ** bmat;
00052
00053 Ref<SCExtrapData> dtemp_data;
00054 Ref<SCExtrapError> dtemp_error;
00055
00056 Ref<SCExtrapData> Ldata;
00057
00058 Ref<SCExtrapData> *diism_data;
00059 Ref<SCExtrapError> *diism_error;
00060
00061 <font class="keywordtype">void</font> init();
00062 <font class="keyword">public</font>:
00063 <a class="code" href="class_sc__DIIS.html#a2">DIIS</a>(<font class="keywordtype">int</font> strt=1, <font class="keywordtype">int</font> ndi=5, <font class="keywordtype">double</font> dmp =0, <font class="keywordtype">int</font> ngr=1, <font class="keywordtype">int</font> ngrdiis=1);
00064 <a class="code" href="class_sc__DIIS.html#a2">DIIS</a>(StateIn&);
00090 <a class="code" href="class_sc__DIIS.html#a2">DIIS</a>(<font class="keyword">const</font> Ref<KeyVal>&);
00091 ~DIIS();
00092
00093 <font class="keywordtype">void</font> <a class="code" href="class_sc__DIIS.html#a4">save_data_state</a>(StateOut&);
00094
00095 <font class="keywordtype">int</font> extrapolate(<font class="keyword">const</font> Ref<SCExtrapData>& data,
00096 <font class="keyword">const</font> Ref<SCExtrapError>& error);
00097
00098 <font class="keywordtype">void</font> start_extrapolation();
00099
00100 <font class="keywordtype">void</font> reinitialize();
00101 };
00102
00103 }
00104
00105 <font class="preprocessor">#endif</font>
00106 <font class="preprocessor"></font>
00107 <font class="comment">// Local Variables:</font>
00108 <font class="comment">// mode: c++</font>
00109 <font class="comment">// c-file-style: "ETS"</font>
00110 <font class="comment">// End:</font>
</div></pre><hr>
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