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<hr><h1>fdhess.h</h1><div class="fragment"><pre>00001 <font class="comment">//</font>
00002 <font class="comment">// fdhess.h</font>
00003 <font class="comment">//</font>
00004 <font class="comment">// Copyright (C) 1997 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 _chemistry_molecule_fdhess_h</font>
00029 <font class="preprocessor"></font><font class="preprocessor">#define _chemistry_molecule_fdhess_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 <iostream></font>
00036
00037 <font class="preprocessor">#include <chemistry/molecule/hess.h></font>
00038 <font class="preprocessor">#include <chemistry/molecule/energy.h></font>
00039
00040 <font class="keyword">namespace </font>sc {
00041
<a name="l00043"></a><a class="code" href="class_sc__FinDispMolecularHessian.html">00043</a> <font class="keyword">class </font>FinDispMolecularHessian: <font class="keyword">public</font> MolecularHessian {
00044 <font class="keyword">protected</font>:
00045 Ref<MolecularEnergy> mole_;
00046 <font class="comment">// In case molecule must be given in lower symmetry, its actual</font>
00047 <font class="comment">// symmetry and the symmetry used to compute displacements is this</font>
00048 Ref<PointGroup> displacement_point_group_;
00049 <font class="comment">// The molecule's original point group for restoration at the end.</font>
00050 Ref<PointGroup> original_point_group_;
00051 <font class="comment">// The molecule's original geometry for restoration at the end and</font>
00052 <font class="comment">//computing displacements.</font>
00053 RefSCVector original_geometry_;
00054 <font class="comment">// the cartesian displacement size in bohr</font>
00055 <font class="keywordtype">double</font> disp_;
00056 <font class="comment">// the accuracy for gradient calculations</font>
00057 <font class="keywordtype">double</font> accuracy_;
00058 <font class="comment">// the number of completed displacements</font>
00059 <font class="keywordtype">int</font> ndisp_;
00060 <font class="comment">// the number of irreps in the displacement point group</font>
00061 <font class="keywordtype">int</font> nirrep_;
00062 <font class="comment">// whether or not to attempt a restart</font>
00063 <font class="keywordtype">int</font> restart_;
00064 <font class="comment">// the name of the restart file</font>
00065 <font class="keywordtype">char</font> *restart_file_;
00066 <font class="comment">// whether or not to checkpoint</font>
00067 <font class="keywordtype">int</font> checkpoint_;
00068 <font class="comment">// the name of the checkpoint file</font>
00069 <font class="keywordtype">char</font> *checkpoint_file_;
00070 <font class="comment">// only do the totally symmetric displacements</font>
00071 <font class="keywordtype">int</font> only_totally_symmetric_;
00072 <font class="comment">// eliminate the cubic terms by doing an extra displacement for</font>
00073 <font class="comment">//each of the totally symmetry coordinates</font>
00074 <font class="keywordtype">int</font> eliminate_cubic_terms_;
00075 <font class="comment">// use the gradient at the initial geometry to remove first order terms</font>
00076 <font class="comment">// (important if not at equilibrium geometry)</font>
00077 <font class="keywordtype">int</font> do_null_displacement_;
00078 <font class="comment">// print flag</font>
00079 <font class="keywordtype">int</font> debug_;
00080 <font class="comment">// a basis for the symmetrized cartesian coordinates</font>
00081 RefSCMatrix symbasis_;
00082 <font class="comment">// the gradients at each of the displacements</font>
00083 RefSCVector *gradients_;
00084
00085 <font class="keywordtype">void</font> get_disp(<font class="keywordtype">int</font> disp, <font class="keywordtype">int</font> &irrep, <font class="keywordtype">int</font> &index, <font class="keywordtype">double</font> &coef);
00086 <font class="keywordtype">void</font> do_hess_for_irrep(<font class="keywordtype">int</font> irrep,
00087 <font class="keyword">const</font> RefSymmSCMatrix &dhessian,
00088 <font class="keyword">const</font> RefSymmSCMatrix &xhessian);
00089 <font class="keywordtype">void</font> init();
00090 <font class="keywordtype">void</font> restart();
00091 <font class="keyword">public</font>:
00092 FinDispMolecularHessian(<font class="keyword">const</font> Ref<MolecularEnergy>&);
00093 FinDispMolecularHessian(<font class="keyword">const</font> Ref<KeyVal>&);
00094 FinDispMolecularHessian(StateIn&);
00095 ~FinDispMolecularHessian();
00096 <font class="keywordtype">void</font> <a class="code" href="class_sc__FinDispMolecularHessian.html#a4">save_data_state</a>(StateOut&);
00097
00100 RefSymmSCMatrix <a class="code" href="class_sc__FinDispMolecularHessian.html#a5">compute_hessian_from_gradients</a>();
00101 <font class="keywordtype">int</font> ndisplace() <font class="keyword">const</font>;
00102 <font class="keywordtype">int</font> ndisplacements_done()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> ndisp_; }
00103 RefSCMatrix displacements(<font class="keywordtype">int</font> irrep) <font class="keyword">const</font>;
00104 <font class="keywordtype">void</font> displace(<font class="keywordtype">int</font> disp);
00105 <font class="keywordtype">void</font> original_geometry();
00106 <font class="keywordtype">void</font> set_gradient(<font class="keywordtype">int</font> disp, <font class="keyword">const</font> RefSCVector &grad);
00107 <font class="keywordtype">void</font> checkpoint_displacements(StateOut&);
00108 <font class="keywordtype">void</font> restore_displacements(StateIn&);
00109
00112 RefSymmSCMatrix <a class="code" href="class_sc__FinDispMolecularHessian.html#a14">cartesian_hessian</a>();
00113
<a name="l00115"></a><a class="code" href="class_sc__FinDispMolecularHessian.html#a15">00115</a> <font class="keywordtype">void</font> <a class="code" href="class_sc__FinDispMolecularHessian.html#a15">set_checkpoint</a>(<font class="keywordtype">int</font> c)<font class="keyword"> </font>{ checkpoint_ = c; }
<a name="l00117"></a><a class="code" href="class_sc__FinDispMolecularHessian.html#a16">00117</a> <font class="keywordtype">int</font> <a class="code" href="class_sc__FinDispMolecularHessian.html#a16">checkpoint</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> checkpoint_; }
00118
00119 <font class="keywordtype">void</font> set_energy(<font class="keyword">const</font> Ref<MolecularEnergy> &energy);
00120 MolecularEnergy* energy() <font class="keyword">const</font>;
00121
00122 Ref<SCMatrixKit> matrixkit()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> mole_->matrixkit(); }
00123 RefSCDimension d3natom()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> mole_->moldim(); }
00124 };
00125
00126 }
00127
00128 <font class="preprocessor">#endif</font>
00129 <font class="preprocessor"></font>
00130 <font class="comment">// Local Variables:</font>
00131 <font class="comment">// mode: c++</font>
00132 <font class="comment">// c-file-style: "CLJ"</font>
00133 <font class="comment">// End:</font>
</div></pre><hr>
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