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<hr><h1>obwfn.h</h1><div class="fragment"><pre>00001 <font class="comment">//</font>
00002 <font class="comment">// obwfn.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 _chemistry_qc_wfn_obwfn_h</font>
00029 <font class="preprocessor"></font><font class="preprocessor">#define _chemistry_qc_wfn_obwfn_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/wfn/wfn.h></font>
00036
00037 <font class="keyword">namespace </font>sc {
00038
<a name="l00041"></a><a class="code" href="class_sc__OneBodyWavefunction.html">00041</a> <font class="keyword">class </font>OneBodyWavefunction: <font class="keyword">public</font> Wavefunction {
00042 <font class="keyword">protected</font>:
00043 ResultRefSymmSCMatrix density_;
00044 AccResultRefSCMatrix oso_eigenvectors_;
00045 AccResultRefDiagSCMatrix eigenvalues_;
00046 <font class="keywordtype">int</font> nirrep_;
00047 <font class="keywordtype">int</font> *nvecperirrep_;
00048 <font class="keywordtype">double</font> *occupations_;
00049 <font class="keywordtype">double</font> *alpha_occupations_;
00050 <font class="keywordtype">double</font> *beta_occupations_;
00051
00052 <font class="keywordtype">void</font> init_sym_info();
00053
00054 <font class="comment">// oldocc is converted to newocc using the correlation</font>
00055 <font class="comment">// table between initial_pg_ and the current point group</font>
00056 <font class="comment">// returns 1 if successful and 0 otherwise. newocc is</font>
00057 <font class="comment">// delete[]'ed and new'ed.</font>
00058 <font class="keywordtype">int</font> form_occupations(<font class="keywordtype">int</font> *&newocc, <font class="keyword">const</font> <font class="keywordtype">int</font> *oldocc);
00059
00060 <font class="keyword">public</font>:
00061 <a class="code" href="class_sc__OneBodyWavefunction.html#a1">OneBodyWavefunction</a>(StateIn&);
00072 <a class="code" href="class_sc__OneBodyWavefunction.html#a1">OneBodyWavefunction</a>(<font class="keyword">const</font> Ref<KeyVal>&);
00073 ~OneBodyWavefunction();
00074
00075 <font class="keywordtype">void</font> <a class="code" href="class_sc__OneBodyWavefunction.html#a3">save_data_state</a>(StateOut&);
00076
00077 <font class="keywordtype">int</font> <a class="code" href="class_sc__OneBodyWavefunction.html#a4">nelectron</a>();
00078
00080 RefSCMatrix <a class="code" href="class_sc__OneBodyWavefunction.html#a5">so_to_mo</a>();
00082 RefSCMatrix <a class="code" href="class_sc__OneBodyWavefunction.html#a6">orthog_so_to_mo</a>();
00084 RefSCMatrix <a class="code" href="class_sc__OneBodyWavefunction.html#a7">mo_to_so</a>();
00087 RefSCMatrix <a class="code" href="class_sc__OneBodyWavefunction.html#a8">mo_to_orthog_so</a>();
00088
00090 RefSCMatrix <a class="code" href="class_sc__OneBodyWavefunction.html#a9">eigenvectors</a>();
00092 <font class="keyword">virtual</font> RefSCMatrix <a class="code" href="class_sc__OneBodyWavefunction.html#a10">oso_eigenvectors</a>() = 0;
00094 <font class="keyword">virtual</font> RefDiagSCMatrix <a class="code" href="class_sc__OneBodyWavefunction.html#a11">eigenvalues</a>() = 0;
00097 <font class="keyword">virtual</font> <font class="keywordtype">double</font> <a class="code" href="class_sc__OneBodyWavefunction.html#a12">occupation</a>(<font class="keywordtype">int</font> irrep, <font class="keywordtype">int</font> vectornum) = 0;
00100 <font class="keywordtype">double</font> <a class="code" href="class_sc__OneBodyWavefunction.html#a12">occupation</a>(<font class="keywordtype">int</font> vectornum);
00101
00103 <font class="keyword">virtual</font> <font class="keywordtype">int</font> <a class="code" href="class_sc__OneBodyWavefunction.html#a14">spin_unrestricted</a>() = 0;
00104
00107 <font class="keyword">virtual</font> <font class="keywordtype">double</font> <a class="code" href="class_sc__OneBodyWavefunction.html#a15">alpha_occupation</a>(<font class="keywordtype">int</font> irrep, <font class="keywordtype">int</font> vectornum);
00110 <font class="keyword">virtual</font> <font class="keywordtype">double</font> <a class="code" href="class_sc__OneBodyWavefunction.html#a16">beta_occupation</a>(<font class="keywordtype">int</font> irrep, <font class="keywordtype">int</font> vectornum);
00113 <font class="keywordtype">double</font> <a class="code" href="class_sc__OneBodyWavefunction.html#a15">alpha_occupation</a>(<font class="keywordtype">int</font> vectornum);
00116 <font class="keywordtype">double</font> <a class="code" href="class_sc__OneBodyWavefunction.html#a16">beta_occupation</a>(<font class="keywordtype">int</font> vectornum);
00117
00118 <font class="comment">// Return alpha and beta electron densities</font>
00119 <font class="keyword">virtual</font> RefSCMatrix oso_alpha_eigenvectors();
00120 <font class="keyword">virtual</font> RefSCMatrix oso_beta_eigenvectors();
00121 <font class="keyword">virtual</font> RefSCMatrix alpha_eigenvectors();
00122 <font class="keyword">virtual</font> RefSCMatrix beta_eigenvectors();
00123 <font class="keyword">virtual</font> RefDiagSCMatrix alpha_eigenvalues();
00124 <font class="keyword">virtual</font> RefDiagSCMatrix beta_eigenvalues();
00125
00126 <font class="keyword">virtual</font> RefDiagSCMatrix
00127 projected_eigenvalues(<font class="keyword">const</font> Ref<OneBodyWavefunction>&, <font class="keywordtype">int</font> alp=1);
00130 <font class="keyword">virtual</font> RefSCMatrix <a class="code" href="class_sc__OneBodyWavefunction.html#a26">projected_eigenvectors</a>(<font class="keyword">const</font> Ref<OneBodyWavefunction>&,
00131 <font class="keywordtype">int</font> alp=1);
00134 <font class="keyword">virtual</font> RefSCMatrix <a class="code" href="class_sc__OneBodyWavefunction.html#a27">hcore_guess</a>();
00138 <font class="keyword">virtual</font> RefSCMatrix <a class="code" href="class_sc__OneBodyWavefunction.html#a27">hcore_guess</a>(RefDiagSCMatrix &val);
00139
00140 <font class="keywordtype">void</font> <a class="code" href="class_sc__OneBodyWavefunction.html#a29">symmetry_changed</a>();
00141
00142 <font class="keywordtype">double</font> orbital(<font class="keyword">const</font> SCVector3& r, <font class="keywordtype">int</font> iorb);
00143 <font class="keywordtype">double</font> orbital_density(<font class="keyword">const</font> SCVector3& r, <font class="keywordtype">int</font> iorb, <font class="keywordtype">double</font>* orbval = 0);
00144
00145 <font class="keywordtype">void</font> <a class="code" href="class_sc__OneBodyWavefunction.html#a32">print</a>(std::ostream&o=ExEnv::out0()) <font class="keyword">const</font>;
00146 };
00147
00148
00149 <font class="comment">// This is useful as an initial guess for other one body wavefunctions</font>
00150 <font class="keyword">class </font>HCoreWfn: <font class="keyword">public</font> OneBodyWavefunction {
00151 <font class="keyword">private</font>:
00152 <font class="keywordtype">int</font> nirrep_;
00153 <font class="keywordtype">int</font> *docc_;
00154 <font class="keywordtype">int</font> *socc_;
00155 <font class="keywordtype">int</font> total_charge_;
00156 <font class="keywordtype">int</font> user_occ_;
00157
00158 <font class="keywordtype">void</font> fill_occ(<font class="keyword">const</font> RefDiagSCMatrix &evals,
00159 <font class="keywordtype">int</font> ndocc, <font class="keywordtype">int</font> *docc, <font class="keywordtype">int</font> nsocc = 0, <font class="keywordtype">int</font> *socc = 0);
00160
00161 <font class="keywordtype">void</font> compute();
00162
00163 <font class="keyword">public</font>:
00164 HCoreWfn(StateIn&);
00165 HCoreWfn(<font class="keyword">const</font> Ref<KeyVal>&);
00166 ~HCoreWfn();
00167
00168 <font class="keywordtype">void</font> save_data_state(StateOut&);
00169
00170 <font class="keywordtype">double</font> occupation(<font class="keywordtype">int</font> irrep, <font class="keywordtype">int</font> vectornum);
00171
00172 RefSCMatrix oso_eigenvectors();
00173 RefDiagSCMatrix eigenvalues();
00174 RefSymmSCMatrix density();
00175 <font class="keywordtype">int</font> spin_polarized();
00176 <font class="keywordtype">int</font> spin_unrestricted();
00177
00178 <font class="keywordtype">int</font> value_implemented() <font class="keyword">const</font>;
00179 };
00180
00181 }
00182
00183 <font class="preprocessor">#endif</font>
00184 <font class="preprocessor"></font>
00185 <font class="comment">// Local Variables:</font>
00186 <font class="comment">// mode: c++</font>
00187 <font class="comment">// c-file-style: "ETS"</font>
00188 <font class="comment">// End:</font>
</div></pre><hr>
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href="http://aros.ca.sandia.gov/~cljanss/mpqc">MPQC</a>
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