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<h1>obwfn.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">// obwfn.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 _chemistry_qc_wfn_obwfn_h</span>
<a name="l00029"></a>00029 <span class="preprocessor"></span><span class="preprocessor">#define _chemistry_qc_wfn_obwfn_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 <chemistry/qc/wfn/wfn.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="l00041"></a><a class="code" href="classsc_1_1OneBodyWavefunction.html">00041</a> <span class="keyword">class </span><a class="code" href="classsc_1_1OneBodyWavefunction.html" title="A OneBodyWavefunction is a MolecularEnergy that solves an effective one-body problem...">OneBodyWavefunction</a>: <span class="keyword">public</span> <a class="code" href="classsc_1_1Wavefunction.html" title="A Wavefunction is a MolecularEnergy that utilizies a GaussianBasisSet.">Wavefunction</a> {
<a name="l00042"></a>00042 <span class="keyword">protected</span>:
<a name="l00043"></a>00043 <a class="code" href="classsc_1_1AccResult.html">ResultRefSymmSCMatrix</a> density_;
<a name="l00044"></a>00044 <a class="code" href="classsc_1_1AccResult.html">AccResultRefSCMatrix</a> oso_eigenvectors_;
<a name="l00045"></a>00045 <a class="code" href="classsc_1_1AccResult.html">AccResultRefDiagSCMatrix</a> eigenvalues_;
<a name="l00046"></a>00046 <span class="keywordtype">int</span> nirrep_;
<a name="l00047"></a>00047 <span class="keywordtype">int</span> *nvecperirrep_;
<a name="l00048"></a>00048 <span class="keywordtype">double</span> *occupations_;
<a name="l00049"></a>00049 <span class="keywordtype">double</span> *alpha_occupations_;
<a name="l00050"></a>00050 <span class="keywordtype">double</span> *beta_occupations_;
<a name="l00051"></a>00051
<a name="l00052"></a>00052 <span class="keywordtype">void</span> init_sym_info();
<a name="l00053"></a>00053
<a name="l00054"></a>00054 <span class="comment">// oldocc is converted to newocc using the correlation</span>
<a name="l00055"></a>00055 <span class="comment">// table between initial_pg_ and the current point group</span>
<a name="l00056"></a>00056 <span class="comment">// returns 1 if successful and 0 otherwise. newocc is</span>
<a name="l00057"></a>00057 <span class="comment">// delete[]'ed and new'ed.</span>
<a name="l00058"></a>00058 <span class="keywordtype">int</span> form_occupations(<span class="keywordtype">int</span> *&newocc, <span class="keyword">const</span> <span class="keywordtype">int</span> *oldocc);
<a name="l00059"></a>00059
<a name="l00060"></a>00060 <span class="keyword">public</span>:
<a name="l00061"></a>00061 <a class="code" href="classsc_1_1OneBodyWavefunction.html" title="A OneBodyWavefunction is a MolecularEnergy that solves an effective one-body problem...">OneBodyWavefunction</a>(<a class="code" href="classsc_1_1StateIn.html" title="Restores objects that derive from SavableState.">StateIn</a>&);
<a name="l00072"></a>00072 <a class="code" href="classsc_1_1OneBodyWavefunction.html" title="A OneBodyWavefunction is a MolecularEnergy that solves an effective one-body problem...">OneBodyWavefunction</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<KeyVal></a>&);
<a name="l00073"></a>00073 ~<a class="code" href="classsc_1_1OneBodyWavefunction.html" title="A OneBodyWavefunction is a MolecularEnergy that solves an effective one-body problem...">OneBodyWavefunction</a>();
<a name="l00074"></a>00074
<a name="l00075"></a>00075 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1OneBodyWavefunction.html#62df766f9b46b80b8a3621a8b1a21af8" 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="l00076"></a>00076
<a name="l00077"></a>00077 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1OneBodyWavefunction.html#bd4539434822ff599bfcdbf3dcd64eb3" title="Returns the number of electrons.">nelectron</a>();
<a name="l00078"></a>00078
<a name="l00081"></a>00081 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1OneBodyWavefunction.html#64b2fdc1fe31656e609a1d4f6e9eea7a" title="Overload of Function::set_desired_value_accuracy().">set_desired_value_accuracy</a>(<span class="keywordtype">double</span> eps);
<a name="l00082"></a>00082
<a name="l00083"></a>00083 <span class="comment">// Following is a proposed interface to make the meaning of</span>
<a name="l00084"></a>00084 <span class="comment">// the various transformation matrices less confusing.</span>
<a name="l00085"></a>00085 <span class="comment">// /** These members give metrics and basis transformations</span>
<a name="l00086"></a>00086 <span class="comment">// using the covariant/contravariant tensor notation. */</span>
<a name="l00087"></a>00087 <span class="comment">// //@{</span>
<a name="l00088"></a>00088 <span class="comment">// /** Returns the transformation matrix that converts</span>
<a name="l00089"></a>00089 <span class="comment">// a contravariant SO tensor index to a contravariant</span>
<a name="l00090"></a>00090 <span class="comment">// MO tensor index.</span>
<a name="l00091"></a>00091 <span class="comment">// */</span>
<a name="l00092"></a>00092 <span class="comment">// RefSCMatrix t_mo_so_I_J();</span>
<a name="l00093"></a>00093 <span class="comment">// /** Returns the transformation matrix that converts a covariant SO</span>
<a name="l00094"></a>00094 <span class="comment">// tensor index to a covariant MO tensor index.</span>
<a name="l00095"></a>00095 <span class="comment">// */</span>
<a name="l00096"></a>00096 <span class="comment">// RefSCMatrix t_mo_so_i_j();</span>
<a name="l00097"></a>00097 <span class="comment">// /** Returns the transformation matrix that converts</span>
<a name="l00098"></a>00098 <span class="comment">// a contravariant MO tensor index to a contravariant</span>
<a name="l00099"></a>00099 <span class="comment">// SO tensor index.</span>
<a name="l00100"></a>00100 <span class="comment">// */</span>
<a name="l00101"></a>00101 <span class="comment">// RefSCMatrix t_mo_so_I_J();</span>
<a name="l00102"></a>00102 <span class="comment">// /** Returns the transformation matrix that converts a covariant MO</span>
<a name="l00103"></a>00103 <span class="comment">// tensor index to a covariant SO tensor index.</span>
<a name="l00104"></a>00104 <span class="comment">// */</span>
<a name="l00105"></a>00105 <span class="comment">// RefSCMatrix t_mo_so_i_j();</span>
<a name="l00106"></a>00106 <span class="comment">// /** Returns the metric for converting a covariant SO index into</span>
<a name="l00107"></a>00107 <span class="comment">// a contravariant one. */</span>
<a name="l00108"></a>00108 <span class="comment">// RefSCMatrix g_so_I_j();</span>
<a name="l00109"></a>00109 <span class="comment">// /** Returns the metric for converting a contravariant SO index into</span>
<a name="l00110"></a>00110 <span class="comment">// a covariant one. */</span>
<a name="l00111"></a>00111 <span class="comment">// RefSCMatrix g_so_i_J();</span>
<a name="l00112"></a>00112 <span class="comment">// //@}</span>
<a name="l00113"></a>00113
<a name="l00115"></a>00115 <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_1OneBodyWavefunction.html#00e07c6b67f6877547a2ad32ffd2cb70" title="These members give metrics and basis transformations using the covariant/contravariant...">so_to_mo</a>();
<a name="l00117"></a>00117 <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_1OneBodyWavefunction.html#a117244acc9baaa39aebc8bf9eb51471" title="Returns the orthogonal-SO to MO transformation matrix.">orthog_so_to_mo</a>();
<a name="l00119"></a>00119 <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_1OneBodyWavefunction.html#4dc096ec03141a8dbc9cc3a997a8d64f" title="Returns the MO to SO transformation matrix.">mo_to_so</a>();
<a name="l00122"></a>00122 <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_1OneBodyWavefunction.html#b42854ce8ee68ef38f4095345341170a" title="Returns the MO to orthogonal-SO transformation matrix.">mo_to_orthog_so</a>();
<a name="l00123"></a>00123
<a name="l00125"></a>00125 <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_1OneBodyWavefunction.html#986f69c2b9005be5a33b85a745497b45" title="Deprecated.">eigenvectors</a>();
<a name="l00128"></a>00128 <span class="keyword">virtual</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_1OneBodyWavefunction.html#f29bd379cc4a4296b5207900d126fde6" title="Returns the orthogonal MO (columns) to orthogonal-SO (rows) transformation matrix...">oso_eigenvectors</a>() = 0;
<a name="l00130"></a>00130 <span class="keyword">virtual</span> <a class="code" href="classsc_1_1RefDiagSCMatrix.html" title="The RefDiagSCMatrix class is a smart pointer to an DiagSCMatrix specialization.">RefDiagSCMatrix</a> <a class="code" href="classsc_1_1OneBodyWavefunction.html#88f6859cf433ccb13707b519ce2f5a59" title="Returns the MO basis eigenvalues.">eigenvalues</a>() = 0;
<a name="l00133"></a>00133 <span class="keyword">virtual</span> <span class="keywordtype">double</span> <a class="code" href="classsc_1_1OneBodyWavefunction.html#7820e8a883d8bd59343dbe5a95011b8b" title="Returns the occupation.">occupation</a>(<span class="keywordtype">int</span> irrep, <span class="keywordtype">int</span> vectornum) = 0;
<a name="l00136"></a>00136 <span class="keywordtype">double</span> <a class="code" href="classsc_1_1OneBodyWavefunction.html#7820e8a883d8bd59343dbe5a95011b8b" title="Returns the occupation.">occupation</a>(<span class="keywordtype">int</span> vectornum);
<a name="l00137"></a>00137
<a name="l00139"></a>00139 <span class="keyword">virtual</span> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1OneBodyWavefunction.html#71566b1be015197c42de1e800895fc52" title="Return 1 if the alpha orbitals are not equal to the beta orbitals.">spin_unrestricted</a>() = 0;
<a name="l00140"></a>00140
<a name="l00143"></a>00143 <span class="keyword">virtual</span> <span class="keywordtype">double</span> <a class="code" href="classsc_1_1OneBodyWavefunction.html#9fa1d97a936c077ddf943a8725e6f210" title="Returns the alpha occupation.">alpha_occupation</a>(<span class="keywordtype">int</span> irrep, <span class="keywordtype">int</span> vectornum);
<a name="l00146"></a>00146 <span class="keyword">virtual</span> <span class="keywordtype">double</span> <a class="code" href="classsc_1_1OneBodyWavefunction.html#55b919532421352fd4d16bd19efce8bc" title="Returns the beta occupation.">beta_occupation</a>(<span class="keywordtype">int</span> irrep, <span class="keywordtype">int</span> vectornum);
<a name="l00149"></a>00149 <span class="keywordtype">double</span> <a class="code" href="classsc_1_1OneBodyWavefunction.html#9fa1d97a936c077ddf943a8725e6f210" title="Returns the alpha occupation.">alpha_occupation</a>(<span class="keywordtype">int</span> vectornum);
<a name="l00152"></a>00152 <span class="keywordtype">double</span> <a class="code" href="classsc_1_1OneBodyWavefunction.html#55b919532421352fd4d16bd19efce8bc" title="Returns the beta occupation.">beta_occupation</a>(<span class="keywordtype">int</span> vectornum);
<a name="l00153"></a>00153
<a name="l00154"></a>00154 <span class="comment">// Return alpha and beta electron densities</span>
<a name="l00155"></a>00155 <span class="keyword">virtual</span> <a class="code" href="classsc_1_1RefSCMatrix.html" title="The RefSCMatrix class is a smart pointer to an SCMatrix specialization.">RefSCMatrix</a> oso_alpha_eigenvectors();
<a name="l00156"></a>00156 <span class="keyword">virtual</span> <a class="code" href="classsc_1_1RefSCMatrix.html" title="The RefSCMatrix class is a smart pointer to an SCMatrix specialization.">RefSCMatrix</a> oso_beta_eigenvectors();
<a name="l00157"></a>00157 <span class="keyword">virtual</span> <a class="code" href="classsc_1_1RefSCMatrix.html" title="The RefSCMatrix class is a smart pointer to an SCMatrix specialization.">RefSCMatrix</a> alpha_eigenvectors();
<a name="l00158"></a>00158 <span class="keyword">virtual</span> <a class="code" href="classsc_1_1RefSCMatrix.html" title="The RefSCMatrix class is a smart pointer to an SCMatrix specialization.">RefSCMatrix</a> beta_eigenvectors();
<a name="l00159"></a>00159 <span class="keyword">virtual</span> <a class="code" href="classsc_1_1RefDiagSCMatrix.html" title="The RefDiagSCMatrix class is a smart pointer to an DiagSCMatrix specialization.">RefDiagSCMatrix</a> alpha_eigenvalues();
<a name="l00160"></a>00160 <span class="keyword">virtual</span> <a class="code" href="classsc_1_1RefDiagSCMatrix.html" title="The RefDiagSCMatrix class is a smart pointer to an DiagSCMatrix specialization.">RefDiagSCMatrix</a> beta_eigenvalues();
<a name="l00161"></a>00161
<a name="l00162"></a>00162 <span class="keyword">virtual</span> <a class="code" href="classsc_1_1RefDiagSCMatrix.html" title="The RefDiagSCMatrix class is a smart pointer to an DiagSCMatrix specialization.">RefDiagSCMatrix</a>
<a name="l00163"></a>00163 projected_eigenvalues(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<OneBodyWavefunction></a>&, <span class="keywordtype">int</span> alp=1);
<a name="l00166"></a>00166 <span class="keyword">virtual</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_1OneBodyWavefunction.html#ff019916dfebc5caa394bf6cc3f0ca74" title="Projects the density into the current basis set.">projected_eigenvectors</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<OneBodyWavefunction></a>&,
<a name="l00167"></a>00167 <span class="keywordtype">int</span> alp=1);
<a name="l00170"></a>00170 <span class="keyword">virtual</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_1OneBodyWavefunction.html#d9f3fcdc1ab0c5eb61776ffed0b40795" title="Return a guess vector.">hcore_guess</a>();
<a name="l00174"></a>00174 <span class="keyword">virtual</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_1OneBodyWavefunction.html#d9f3fcdc1ab0c5eb61776ffed0b40795" title="Return a guess vector.">hcore_guess</a>(<a class="code" href="classsc_1_1RefDiagSCMatrix.html" title="The RefDiagSCMatrix class is a smart pointer to an DiagSCMatrix specialization.">RefDiagSCMatrix</a> &val);
<a name="l00175"></a>00175
<a name="l00176"></a>00176 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1OneBodyWavefunction.html#0de7f66bc51466614a4b4dc71e91ab16" title="Call this if you have changed the molecular symmetry of the molecule contained by...">symmetry_changed</a>();
<a name="l00177"></a>00177
<a name="l00178"></a>00178 <span class="keywordtype">double</span> orbital(<span class="keyword">const</span> SCVector3& r, <span class="keywordtype">int</span> iorb);
<a name="l00179"></a>00179 <span class="keywordtype">double</span> orbital_density(<span class="keyword">const</span> SCVector3& r, <span class="keywordtype">int</span> iorb, <span class="keywordtype">double</span>* orbval = 0);
<a name="l00180"></a>00180
<a name="l00181"></a>00181 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1OneBodyWavefunction.html#e44c123d3a4577a6be2dadaf72114f0f" title="Print information about the object.">print</a>(std::ostream&o=<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="l00182"></a>00182 };
<a name="l00183"></a>00183
<a name="l00184"></a>00184
<a name="l00185"></a>00185 <span class="comment">// This is useful as an initial guess for other one body wavefunctions</span>
<a name="l00186"></a>00186 <span class="keyword">class </span>HCoreWfn: <span class="keyword">public</span> <a class="code" href="classsc_1_1OneBodyWavefunction.html" title="A OneBodyWavefunction is a MolecularEnergy that solves an effective one-body problem...">OneBodyWavefunction</a> {
<a name="l00187"></a>00187 <span class="keyword">private</span>:
<a name="l00188"></a>00188 <span class="keywordtype">int</span> nirrep_;
<a name="l00189"></a>00189 <span class="keywordtype">int</span> *docc_;
<a name="l00190"></a>00190 <span class="keywordtype">int</span> *socc_;
<a name="l00191"></a>00191 <span class="keywordtype">int</span> total_charge_;
<a name="l00192"></a>00192 <span class="keywordtype">int</span> user_occ_;
<a name="l00193"></a>00193
<a name="l00194"></a>00194 <span class="keywordtype">void</span> fill_occ(<span class="keyword">const</span> <a class="code" href="classsc_1_1RefDiagSCMatrix.html" title="The RefDiagSCMatrix class is a smart pointer to an DiagSCMatrix specialization.">RefDiagSCMatrix</a> &evals,
<a name="l00195"></a>00195 <span class="keywordtype">int</span> ndocc, <span class="keywordtype">int</span> *docc, <span class="keywordtype">int</span> nsocc = 0, <span class="keywordtype">int</span> *socc = 0);
<a name="l00196"></a>00196
<a name="l00197"></a>00197 <span class="keywordtype">void</span> compute();
<a name="l00198"></a>00198
<a name="l00199"></a>00199 <span class="keyword">public</span>:
<a name="l00200"></a>00200 HCoreWfn(<a class="code" href="classsc_1_1StateIn.html" title="Restores objects that derive from SavableState.">StateIn</a>&);
<a name="l00201"></a>00201 HCoreWfn(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<KeyVal></a>&);
<a name="l00202"></a>00202 ~HCoreWfn();
<a name="l00203"></a>00203
<a name="l00204"></a>00204 <span class="keywordtype">void</span> save_data_state(<a class="code" href="classsc_1_1StateOut.html" title="Serializes objects that derive from SavableState.">StateOut</a>&);
<a name="l00205"></a>00205
<a name="l00206"></a>00206 <span class="keywordtype">double</span> occupation(<span class="keywordtype">int</span> irrep, <span class="keywordtype">int</span> vectornum);
<a name="l00207"></a>00207
<a name="l00208"></a>00208 <a class="code" href="classsc_1_1RefSCMatrix.html" title="The RefSCMatrix class is a smart pointer to an SCMatrix specialization.">RefSCMatrix</a> oso_eigenvectors();
<a name="l00209"></a>00209 <a class="code" href="classsc_1_1RefDiagSCMatrix.html" title="The RefDiagSCMatrix class is a smart pointer to an DiagSCMatrix specialization.">RefDiagSCMatrix</a> eigenvalues();
<a name="l00210"></a>00210 <a class="code" href="classsc_1_1RefSymmSCMatrix.html" title="The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization...">RefSymmSCMatrix</a> density();
<a name="l00211"></a>00211 <span class="keywordtype">int</span> spin_polarized();
<a name="l00212"></a>00212 <span class="keywordtype">int</span> spin_unrestricted();
<a name="l00213"></a>00213
<a name="l00214"></a>00214 <span class="keywordtype">int</span> value_implemented() <span class="keyword">const</span>;
<a name="l00215"></a>00215 };
<a name="l00216"></a>00216
<a name="l00217"></a>00217 }
<a name="l00218"></a>00218
<a name="l00219"></a>00219 <span class="preprocessor">#endif</span>
<a name="l00220"></a>00220 <span class="preprocessor"></span>
<a name="l00221"></a>00221 <span class="comment">// Local Variables:</span>
<a name="l00222"></a>00222 <span class="comment">// mode: c++</span>
<a name="l00223"></a>00223 <span class="comment">// c-file-style: "ETS"</span>
<a name="l00224"></a>00224 <span class="comment">// End:</span>
</pre></div></div>
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Mandriva
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