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<h1>diis.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">// diis.h</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 <cljanss@limitpt.com></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 _math_optimize_diis_h</span>
<a name="l00029"></a>00029 <span class="preprocessor"></span><span class="preprocessor">#define _math_optimize_diis_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 <math/optimize/scextrap.h></span>
<a name="l00036"></a>00036
<a name="l00037"></a>00037 <span class="keyword">namespace </span>sc {
<a name="l00038"></a>00038
<a name="l00040"></a><a class="code" href="classsc_1_1DIIS.html">00040</a> <span class="keyword">class </span><a class="code" href="classsc_1_1DIIS.html" title="The DIIS class provides DIIS extrapolation.">DIIS</a>: <span class="keyword">public</span> <a class="code" href="classsc_1_1SelfConsistentExtrapolation.html" title="The SelfConsistentExtrapolation abstract class is used to iteratively solve equations...">SelfConsistentExtrapolation</a> {
<a name="l00041"></a>00041 <span class="keyword">protected</span>:
<a name="l00042"></a>00042 <span class="keywordtype">int</span> start;
<a name="l00043"></a>00043 <span class="keywordtype">int</span> ndiis;
<a name="l00044"></a>00044 <span class="keywordtype">int</span> iter;
<a name="l00045"></a>00045 <span class="keywordtype">int</span> ngroup;
<a name="l00046"></a>00046 <span class="keywordtype">int</span> ngroupdiis;
<a name="l00047"></a>00047 <span class="keywordtype">double</span> damping_factor;
<a name="l00048"></a>00048
<a name="l00049"></a>00049 <span class="keywordtype">double</span> * btemp;
<a name="l00050"></a>00050 <span class="keywordtype">double</span> ** bold;
<a name="l00051"></a>00051 <span class="keywordtype">double</span> ** bmat;
<a name="l00052"></a>00052
<a name="l00053"></a>00053 <a class="code" href="classsc_1_1Ref.html">Ref<SCExtrapData></a> dtemp_data;
<a name="l00054"></a>00054 <a class="code" href="classsc_1_1Ref.html">Ref<SCExtrapError></a> dtemp_error;
<a name="l00055"></a>00055
<a name="l00056"></a>00056 <a class="code" href="classsc_1_1Ref.html">Ref<SCExtrapData></a> Ldata;
<a name="l00057"></a>00057
<a name="l00058"></a>00058 <a class="code" href="classsc_1_1Ref.html">Ref<SCExtrapData></a> *diism_data;
<a name="l00059"></a>00059 <a class="code" href="classsc_1_1Ref.html">Ref<SCExtrapError></a> *diism_error;
<a name="l00060"></a>00060
<a name="l00061"></a>00061 <span class="keywordtype">void</span> init();
<a name="l00062"></a>00062 <span class="keyword">public</span>:
<a name="l00063"></a>00063 <a class="code" href="classsc_1_1DIIS.html" title="The DIIS class provides DIIS extrapolation.">DIIS</a>(<span class="keywordtype">int</span> strt=1, <span class="keywordtype">int</span> ndi=5, <span class="keywordtype">double</span> dmp =0, <span class="keywordtype">int</span> ngr=1, <span class="keywordtype">int</span> ngrdiis=1);
<a name="l00064"></a>00064 <a class="code" href="classsc_1_1DIIS.html" title="The DIIS class provides DIIS extrapolation.">DIIS</a>(<a class="code" href="classsc_1_1StateIn.html" title="Restores objects that derive from SavableState.">StateIn</a>&);
<a name="l00090"></a>00090 <a class="code" href="classsc_1_1DIIS.html" title="The DIIS class provides DIIS extrapolation.">DIIS</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<KeyVal></a>&);
<a name="l00091"></a>00091 ~<a class="code" href="classsc_1_1DIIS.html" title="The DIIS class provides DIIS extrapolation.">DIIS</a>();
<a name="l00092"></a>00092
<a name="l00093"></a>00093 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1DIIS.html#0339bd6212541ac5c1160b2cb823b84f" title="Save the base classes (with save_data_state) and the members in the same order that...">save_data_state</a>(<a class="code" href="classsc_1_1StateOut.html" title="Serializes objects that derive from SavableState.">StateOut</a>&);
<a name="l00094"></a>00094
<a name="l00095"></a>00095 <span class="keywordtype">int</span> extrapolate(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<SCExtrapData></a>& data,
<a name="l00096"></a>00096 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<SCExtrapError></a>& error);
<a name="l00097"></a>00097
<a name="l00098"></a>00098 <span class="keywordtype">void</span> start_extrapolation();
<a name="l00099"></a>00099
<a name="l00100"></a>00100 <span class="keywordtype">void</span> reinitialize();
<a name="l00101"></a>00101
<a name="l00103"></a>00103 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1DIIS.html#a386eb37a4bccf4a858ac2d37c60af94" title="Override DescribedClass::print.">print</a>(std::ostream& = <a class="code" href="classsc_1_1ExEnv.html#360216acd1f990e999c0ed46cb350b1f" title="Return an ostream that writes from node 0.">ExEnv::out0</a>()) <span class="keyword">const</span>;
<a name="l00104"></a>00104 };
<a name="l00105"></a>00105
<a name="l00106"></a>00106 }
<a name="l00107"></a>00107
<a name="l00108"></a>00108 <span class="preprocessor">#endif</span>
<a name="l00109"></a>00109 <span class="preprocessor"></span>
<a name="l00110"></a>00110 <span class="comment">// Local Variables:</span>
<a name="l00111"></a>00111 <span class="comment">// mode: c++</span>
<a name="l00112"></a>00112 <span class="comment">// c-file-style: "ETS"</span>
<a name="l00113"></a>00113 <span class="comment">// End:</span>
</pre></div></div>
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distrib
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Mandriva
>
2010.0
>
i586
>
media
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contrib-release
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by-pkgid
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247b28499c443e092731ffba814075f2
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files
>
1038
