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<hr><h1>uscf.h</h1><div class="fragment"><pre>00001 <font class="comment">//</font>
00002 <font class="comment">// uscf.h --- definition of the UnrestrictedSCF abstract base class</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: Edward Seidl <seidl@janed.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_qc_scf_uscf_h</font>
00029 <font class="preprocessor"></font><font class="preprocessor">#define _chemistry_qc_scf_uscf_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 <chemistry/qc/scf/scf.h></font>
00036
00037 <font class="keyword">namespace </font>sc {
00038
00039 <font class="comment">// //////////////////////////////////////////////////////////////////////////</font>
00040
<a name="l00042"></a><a class="code" href="class_sc__UnrestrictedSCF.html">00042</a> <font class="keyword">class </font>UnrestrictedSCF: <font class="keyword">public</font> SCF {
00043 <font class="keyword">protected</font>:
00044 Ref<PointGroup> most_recent_pg_;
00045 <font class="keywordtype">int</font> user_occupations_;
00046 <font class="keywordtype">int</font> tnalpha_;
00047 <font class="keywordtype">int</font> tnbeta_;
00048 <font class="keywordtype">int</font> nirrep_;
00049 <font class="keywordtype">int</font> *nalpha_;
00050 <font class="keywordtype">int</font> *nbeta_;
00051 <font class="keywordtype">int</font> *initial_nalpha_;
00052 <font class="keywordtype">int</font> *initial_nbeta_;
00053
00054 AccResultRefSCMatrix oso_eigenvectors_beta_;
00055 AccResultRefDiagSCMatrix eigenvalues_beta_;
00056 ResultRefSymmSCMatrix focka_;
00057 ResultRefSymmSCMatrix fockb_;
00058
00059 <font class="keyword">protected</font>:
00060 Ref<SCExtrapError> extrap_error();
00061 <font class="comment">// calculate the scf vector, returning the accuracy</font>
00062 <font class="keywordtype">double</font> compute_vector(<font class="keywordtype">double</font>&);
00063 <font class="keywordtype">void</font> initial_vector(<font class="keywordtype">int</font> needv=1);
00064
00065 <font class="keyword">public</font>:
00066 UnrestrictedSCF(StateIn&);
00067 UnrestrictedSCF(<font class="keyword">const</font> Ref<KeyVal>&);
00068 ~UnrestrictedSCF();
00069
00070 <font class="keywordtype">void</font> <a class="code" href="class_sc__UnrestrictedSCF.html#a3">save_data_state</a>(StateOut&);
00071
00072 RefSCMatrix <a class="code" href="class_sc__UnrestrictedSCF.html#a4">eigenvectors</a>();
00073 RefDiagSCMatrix <a class="code" href="class_sc__UnrestrictedSCF.html#a5">eigenvalues</a>();
00074
00075 RefSCMatrix oso_alpha_eigenvectors();
00076 RefSCMatrix alpha_eigenvectors();
00077 RefDiagSCMatrix alpha_eigenvalues();
00078 RefSCMatrix oso_beta_eigenvectors();
00079 RefSCMatrix beta_eigenvectors();
00080 RefDiagSCMatrix beta_eigenvalues();
00081
00082 RefSymmSCMatrix <a class="code" href="class_sc__UnrestrictedSCF.html#a12">alpha_density</a>();
00083 RefSymmSCMatrix <a class="code" href="class_sc__UnrestrictedSCF.html#a13">beta_density</a>();
00084 RefSymmSCMatrix <a class="code" href="class_sc__UnrestrictedSCF.html#a14">density</a>();
00085
00086 <font class="keywordtype">void</font> <a class="code" href="class_sc__UnrestrictedSCF.html#a15">symmetry_changed</a>();
00087
00088 <font class="keywordtype">double</font> <a class="code" href="class_sc__UnrestrictedSCF.html#a16">occupation</a>(<font class="keywordtype">int</font>, <font class="keywordtype">int</font>);
00089 <font class="keywordtype">double</font> <a class="code" href="class_sc__UnrestrictedSCF.html#a17">alpha_occupation</a>(<font class="keywordtype">int</font>, <font class="keywordtype">int</font>);
00090 <font class="keywordtype">double</font> <a class="code" href="class_sc__UnrestrictedSCF.html#a18">beta_occupation</a>(<font class="keywordtype">int</font>, <font class="keywordtype">int</font>);
00091
00092 <font class="comment">// both return 1</font>
00093 <font class="keywordtype">int</font> <a class="code" href="class_sc__UnrestrictedSCF.html#a19">spin_polarized</a>();
00094 <font class="keywordtype">int</font> <a class="code" href="class_sc__UnrestrictedSCF.html#a20">spin_unrestricted</a>();
00095
00096 <font class="keywordtype">void</font> <a class="code" href="class_sc__UnrestrictedSCF.html#a21">print</a>(std::ostream&o=ExEnv::out0()) <font class="keyword">const</font>;
00097
00098 <font class="keywordtype">int</font> n_fock_matrices() <font class="keyword">const</font>;
00099 RefSymmSCMatrix fock(<font class="keywordtype">int</font>);
00100 RefSymmSCMatrix effective_fock();
00101
00102 <font class="keyword">protected</font>:
00103 <font class="comment">// these are temporary data, so they should not be checkpointed</font>
00104 Ref<TwoBodyInt> tbi_;
00105
00106 RefSymmSCMatrix densa_;
00107 RefSymmSCMatrix densb_;
00108 RefSymmSCMatrix gmata_;
00109 RefSymmSCMatrix gmatb_;
00110 RefSymmSCMatrix diff_densa_;
00111 RefSymmSCMatrix diff_densb_;
00112
00113 <font class="keywordtype">void</font> set_occupations(<font class="keyword">const</font> RefDiagSCMatrix&);
00114 <font class="keywordtype">void</font> set_occupations(<font class="keyword">const</font> RefDiagSCMatrix&, <font class="keyword">const</font> RefDiagSCMatrix&);
00115
00116 <font class="keywordtype">void</font> init_vector();
00117 <font class="keywordtype">void</font> done_vector();
00118 <font class="keywordtype">double</font> new_density();
00119 <font class="keywordtype">void</font> reset_density();
00120 <font class="keywordtype">double</font> scf_energy();
00121 Ref<SCExtrapData> extrap_data();
00122
00123 <font class="keywordtype">void</font> init_gradient();
00124 <font class="keywordtype">void</font> done_gradient();
00125 RefSymmSCMatrix lagrangian();
00126 RefSymmSCMatrix gradient_density();
00127
00128 <font class="keywordtype">void</font> init_hessian();
00129 <font class="keywordtype">void</font> done_hessian();
00130
00131 <font class="comment">// The Hartree-Fock derivatives</font>
00132 <font class="keywordtype">void</font> two_body_deriv_hf(<font class="keywordtype">double</font>*grad,<font class="keywordtype">double</font> exchange_fraction);
00133 };
00134
00135 }
00136
00137 <font class="preprocessor">#endif</font>
00138 <font class="preprocessor"></font>
00139 <font class="comment">// Local Variables:</font>
00140 <font class="comment">// mode: c++</font>
00141 <font class="comment">// c-file-style: "ETS"</font>
00142 <font class="comment">// End:</font>
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