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<h1>hess.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">// hess.h</span>
<a name="l00003"></a>00003 <span class="comment">//</span>
<a name="l00004"></a>00004 <span class="comment">// Copyright (C) 1997 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 _chemistry_molecule_hess_h</span>
<a name="l00029"></a>00029 <span class="preprocessor"></span><span class="preprocessor">#define _chemistry_molecule_hess_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 <iostream></span>
<a name="l00036"></a>00036
<a name="l00037"></a>00037 <span class="preprocessor">#include <chemistry/molecule/molecule.h></span>
<a name="l00038"></a>00038 <span class="preprocessor">#include <chemistry/molecule/coor.h></span>
<a name="l00039"></a>00039
<a name="l00040"></a>00040 <span class="keyword">namespace </span>sc {
<a name="l00041"></a>00041
<a name="l00042"></a>00042 <span class="keyword">class </span>MolecularEnergy;
<a name="l00043"></a>00043
<a name="l00047"></a><a class="code" href="classsc_1_1MolecularHessian.html">00047</a> <span class="keyword">class </span><a class="code" href="classsc_1_1MolecularHessian.html" title="MolecularHessian is an abstract class that computes a molecule&#39;s second derivatives...">MolecularHessian</a>: <span class="keyword">virtual</span> <span class="keyword">public</span> <a class="code" href="classsc_1_1SavableState.html" title="Base class for objects that can save/restore state.">SavableState</a> {
<a name="l00048"></a>00048 <span class="keyword">protected</span>:
<a name="l00049"></a>00049 <a class="code" href="classsc_1_1Ref.html">Ref<Molecule></a> mol_;
<a name="l00050"></a>00050 <a class="code" href="classsc_1_1RefSCDimension.html" title="The RefSCDimension class is a smart pointer to an SCDimension specialization.">RefSCDimension</a> d3natom_;
<a name="l00051"></a>00051 <a class="code" href="classsc_1_1Ref.html">Ref<SCMatrixKit></a> matrixkit_;
<a name="l00052"></a>00052 <span class="keyword">public</span>:
<a name="l00053"></a>00053 <a class="code" href="classsc_1_1MolecularHessian.html" title="MolecularHessian is an abstract class that computes a molecule&#39;s second derivatives...">MolecularHessian</a>();
<a name="l00063"></a>00063 <a class="code" href="classsc_1_1MolecularHessian.html" title="MolecularHessian is an abstract class that computes a molecule&#39;s second derivatives...">MolecularHessian</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<KeyVal></a>&);
<a name="l00064"></a>00064 <a class="code" href="classsc_1_1MolecularHessian.html" title="MolecularHessian is an abstract class that computes a molecule&#39;s second derivatives...">MolecularHessian</a>(<a class="code" href="classsc_1_1StateIn.html" title="Restores objects that derive from SavableState.">StateIn</a>&);
<a name="l00065"></a>00065 ~<a class="code" href="classsc_1_1MolecularHessian.html" title="MolecularHessian is an abstract class that computes a molecule&#39;s second derivatives...">MolecularHessian</a>();
<a name="l00066"></a>00066 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1MolecularHessian.html#058e8826ed6d285c8e4da50b03eaa2a9" 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="l00067"></a>00067
<a name="l00068"></a>00068 <a class="code" href="classsc_1_1RefSCDimension.html" title="The RefSCDimension class is a smart pointer to an SCDimension specialization.">RefSCDimension</a> d3natom();
<a name="l00069"></a>00069 <a class="code" href="classsc_1_1Ref.html">Ref<SCMatrixKit></a> matrixkit()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> matrixkit_; }
<a name="l00070"></a>00070
<a name="l00072"></a>00072 <span class="keyword">virtual</span> <a class="code" href="classsc_1_1RefSymmSCMatrix.html" title="The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization...">RefSymmSCMatrix</a> <a class="code" href="classsc_1_1MolecularHessian.html#fd2d46d18776b2f14799c4e249bbea32" title="Return the cartesian hessian.">cartesian_hessian</a>() = 0;
<a name="l00073"></a>00073
<a name="l00077"></a>00077 <span class="keyword">virtual</span> <span class="keywordtype">void</span> <a class="code" href="classsc_1_1MolecularHessian.html#6da659c0a3f96035d6ba50dfb0612bf5" title="Some MolecularHessian specializations require a molecular energy object.">set_energy</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<MolecularEnergy></a> &<a class="code" href="classsc_1_1MolecularHessian.html#2adc62af7b9e6c03f73df2760734057b" title="This returns a MolecularEnergy object, if used by this specialization.">energy</a>);
<a name="l00080"></a>00080 <span class="keyword">virtual</span> <a class="code" href="classsc_1_1MolecularEnergy.html" title="The MolecularEnergy abstract class inherits from the Function class.">MolecularEnergy</a>* <a class="code" href="classsc_1_1MolecularHessian.html#2adc62af7b9e6c03f73df2760734057b" title="This returns a MolecularEnergy object, if used by this specialization.">energy</a>() <span class="keyword">const</span>;
<a name="l00081"></a>00081
<a name="l00084"></a>00084 <span class="keyword">static</span> <a class="code" href="classsc_1_1RefSCMatrix.html" title="The RefSCMatrix class is a smart pointer to an SCMatrix specialization.">RefSCMatrix</a> <a class="code" href="classsc_1_1MolecularHessian.html#454b498866954af4f9514a3e09bada0e" title="Find transformation matrix from cartesian to symmetry coordinates.">cartesian_to_symmetry</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<Molecule></a> &m,
<a name="l00085"></a>00085 <a class="code" href="classsc_1_1Ref.html">Ref<PointGroup></a> pg = 0,
<a name="l00086"></a>00086 <a class="code" href="classsc_1_1Ref.html">Ref<SCMatrixKit></a> kit = 0);
<a name="l00087"></a>00087
<a name="l00089"></a>00089 <span class="keyword">static</span> <span class="keywordtype">void</span> <a class="code" href="classsc_1_1MolecularHessian.html#50a3917698a735650f33e2a2f15a7d2e" title="Write the hessian in a simple text format.">write_cartesian_hessian</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *filename,
<a name="l00090"></a>00090 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<Molecule></a> &m,
<a name="l00091"></a>00091 <span class="keyword">const</span> <a class="code" href="classsc_1_1RefSymmSCMatrix.html" title="The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization...">RefSymmSCMatrix</a> &hess);
<a name="l00092"></a>00092
<a name="l00094"></a>00094 <span class="keyword">static</span> <span class="keywordtype">void</span> <a class="code" href="classsc_1_1MolecularHessian.html#6aabb8dae1cb665f85b47261a30524da" title="Read the hessian from a simple text format.">read_cartesian_hessian</a>(<span class="keyword">const</span> <span class="keywordtype">char</span> *filename,
<a name="l00095"></a>00095 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<Molecule></a> &m,
<a name="l00096"></a>00096 <span class="keyword">const</span> <a class="code" href="classsc_1_1RefSymmSCMatrix.html" title="The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization...">RefSymmSCMatrix</a> &hess);
<a name="l00097"></a>00097 };
<a name="l00098"></a>00098
<a name="l00099"></a>00099
<a name="l00102"></a><a class="code" href="classsc_1_1ReadMolecularHessian.html">00102</a> <span class="keyword">class </span><a class="code" href="classsc_1_1ReadMolecularHessian.html" title="ReadMolecularHessian is an implementation of MolecularHessian that reads the hessian...">ReadMolecularHessian</a>: <span class="keyword">public</span> <a class="code" href="classsc_1_1MolecularHessian.html" title="MolecularHessian is an abstract class that computes a molecule&#39;s second derivatives...">MolecularHessian</a> {
<a name="l00103"></a>00103 <span class="keyword">protected</span>:
<a name="l00104"></a>00104 <span class="keywordtype">char</span> *filename_;
<a name="l00105"></a>00105 <span class="keyword">public</span>:
<a name="l00119"></a>00119 <a class="code" href="classsc_1_1ReadMolecularHessian.html#d74f9f950710f8e8a7d2bc9c9b162be2" title="The ReadMolecularHessian KeyVal constructor is used to generate a ReadMolecularHessian...">ReadMolecularHessian</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<KeyVal></a>&);
<a name="l00120"></a>00120 <a class="code" href="classsc_1_1ReadMolecularHessian.html#d74f9f950710f8e8a7d2bc9c9b162be2" title="The ReadMolecularHessian KeyVal constructor is used to generate a ReadMolecularHessian...">ReadMolecularHessian</a>(<a class="code" href="classsc_1_1StateIn.html" title="Restores objects that derive from SavableState.">StateIn</a>&);
<a name="l00121"></a>00121 ~<a class="code" href="classsc_1_1ReadMolecularHessian.html" title="ReadMolecularHessian is an implementation of MolecularHessian that reads the hessian...">ReadMolecularHessian</a>();
<a name="l00122"></a>00122 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1ReadMolecularHessian.html#9c8f3a1011785c948f77b320b0cfc1cc" 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="l00123"></a>00123
<a name="l00125"></a>00125 <a class="code" href="classsc_1_1RefSymmSCMatrix.html" title="The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization...">RefSymmSCMatrix</a> <a class="code" href="classsc_1_1ReadMolecularHessian.html#208640407c131d4dc08109973f66d89a" title="Return the hessian in cartesian coordinates.">cartesian_hessian</a>();
<a name="l00126"></a>00126 };
<a name="l00127"></a>00127
<a name="l00130"></a><a class="code" href="classsc_1_1GuessMolecularHessian.html">00130</a> <span class="keyword">class </span><a class="code" href="classsc_1_1GuessMolecularHessian.html" title="GuessMolecularHessian is an implementation of MolecularHessian that estimates the...">GuessMolecularHessian</a>: <span class="keyword">public</span> <a class="code" href="classsc_1_1MolecularHessian.html" title="MolecularHessian is an abstract class that computes a molecule&#39;s second derivatives...">MolecularHessian</a> {
<a name="l00131"></a>00131 <span class="keyword">protected</span>:
<a name="l00132"></a>00132 <a class="code" href="classsc_1_1Ref.html">Ref<MolecularCoor></a> coor_;
<a name="l00133"></a>00133 <span class="keyword">public</span>:
<a name="l00148"></a>00148 <a class="code" href="classsc_1_1GuessMolecularHessian.html#d739826ef94941e7ed4b1b904fe862cf" title="The GuessMolecularHessian KeyVal constructor is used to generate a GuessMolecularHessian...">GuessMolecularHessian</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<KeyVal></a>&);
<a name="l00149"></a>00149 <a class="code" href="classsc_1_1GuessMolecularHessian.html#d739826ef94941e7ed4b1b904fe862cf" title="The GuessMolecularHessian KeyVal constructor is used to generate a GuessMolecularHessian...">GuessMolecularHessian</a>(<a class="code" href="classsc_1_1StateIn.html" title="Restores objects that derive from SavableState.">StateIn</a>&);
<a name="l00150"></a>00150 ~<a class="code" href="classsc_1_1GuessMolecularHessian.html" title="GuessMolecularHessian is an implementation of MolecularHessian that estimates the...">GuessMolecularHessian</a>();
<a name="l00151"></a>00151 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1GuessMolecularHessian.html#4e5c93ec2395568f98ab18bcbd4596b5" 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="l00152"></a>00152
<a name="l00154"></a>00154 <a class="code" href="classsc_1_1RefSymmSCMatrix.html" title="The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization...">RefSymmSCMatrix</a> <a class="code" href="classsc_1_1GuessMolecularHessian.html#ae8dc3cc058bbefed59dbe8ef3ebef37" title="Return the hessian in cartesian coordinates.">cartesian_hessian</a>();
<a name="l00155"></a>00155 };
<a name="l00156"></a>00156
<a name="l00159"></a><a class="code" href="classsc_1_1DiagMolecularHessian.html">00159</a> <span class="keyword">class </span><a class="code" href="classsc_1_1DiagMolecularHessian.html" title="DiagMolecularHessian is an implementation of MolecularHessian that returns a hessian...">DiagMolecularHessian</a>: <span class="keyword">public</span> <a class="code" href="classsc_1_1MolecularHessian.html" title="MolecularHessian is an abstract class that computes a molecule&#39;s second derivatives...">MolecularHessian</a> {
<a name="l00160"></a>00160 <span class="keyword">protected</span>:
<a name="l00161"></a>00161 <span class="keywordtype">double</span> diag_;
<a name="l00162"></a>00162 <span class="keyword">public</span>:
<a name="l00175"></a>00175 <a class="code" href="classsc_1_1DiagMolecularHessian.html#32e737035e221d1c9fbe8716ba6f101e" title="The DiagMolecularHessian KeyVal constructor is used to generate a DiagMolecularHessian...">DiagMolecularHessian</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<KeyVal></a>&);
<a name="l00176"></a>00176 <a class="code" href="classsc_1_1DiagMolecularHessian.html#32e737035e221d1c9fbe8716ba6f101e" title="The DiagMolecularHessian KeyVal constructor is used to generate a DiagMolecularHessian...">DiagMolecularHessian</a>(<a class="code" href="classsc_1_1StateIn.html" title="Restores objects that derive from SavableState.">StateIn</a>&);
<a name="l00177"></a>00177 ~<a class="code" href="classsc_1_1DiagMolecularHessian.html" title="DiagMolecularHessian is an implementation of MolecularHessian that returns a hessian...">DiagMolecularHessian</a>();
<a name="l00178"></a>00178 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1DiagMolecularHessian.html#bc0af5c92d726da7975dae446997ff43" 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="l00179"></a>00179
<a name="l00181"></a>00181 <a class="code" href="classsc_1_1RefSymmSCMatrix.html" title="The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization...">RefSymmSCMatrix</a> <a class="code" href="classsc_1_1DiagMolecularHessian.html#019e9388df25f399437b8ebfddcbfaf5" title="Return the hessian in cartesian coordinates.">cartesian_hessian</a>();
<a name="l00182"></a>00182 };
<a name="l00183"></a>00183
<a name="l00184"></a>00184 }
<a name="l00185"></a>00185
<a name="l00186"></a>00186 <span class="preprocessor">#endif</span>
<a name="l00187"></a>00187 <span class="preprocessor"></span>
<a name="l00188"></a>00188 <span class="comment">// Local Variables:</span>
<a name="l00189"></a>00189 <span class="comment">// mode: c++</span>
<a name="l00190"></a>00190 <span class="comment">// c-file-style: "CLJ"</span>
<a name="l00191"></a>00191 <span class="comment">// End:</span>
</pre></div></div>
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