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<hr><h1>eht.h</h1><div class="fragment"><pre>00001 <font class="comment">//</font>
00002 <font class="comment">// eht.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_eht_h</font>
00029 <font class="preprocessor"></font><font class="preprocessor">#define _chemistry_qc_wfn_eht_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/obwfn.h></font>
00036
00037 <font class="keyword">namespace </font>sc {
00038
00039 <font class="comment">/* This computes the extended Huckel energy and wavefunction. It is useful</font>
00040 <font class="comment"> as a quick initial guess for other one body wavefunctions. */</font>
00041 <font class="keyword">class </font>ExtendedHuckelWfn: <font class="keyword">public</font> OneBodyWavefunction {
00042 <font class="keyword">private</font>:
00043 <font class="keywordtype">int</font> nirrep_;
00044 <font class="keywordtype">int</font> *docc_;
00045 <font class="keywordtype">int</font> *socc_;
00046 <font class="keywordtype">int</font> total_charge_;
00047 <font class="keywordtype">int</font> user_occ_;
00048
00049 <font class="keywordtype">void</font> fill_occ(<font class="keyword">const</font> RefDiagSCMatrix &evals,
00050 <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);
00051
00052 <font class="keywordtype">void</font> compute();
00053
00054 RefSymmSCMatrix h_eht_oso();
00055
00056 <font class="keyword">public</font>:
00057 ExtendedHuckelWfn(StateIn&);
00058 ExtendedHuckelWfn(<font class="keyword">const</font> Ref<KeyVal>&);
00059 ~ExtendedHuckelWfn();
00060
00061 <font class="keywordtype">void</font> save_data_state(StateOut&);
00062
00063 <font class="keywordtype">double</font> occupation(<font class="keywordtype">int</font> irrep, <font class="keywordtype">int</font> vectornum);
00064
00065 RefSCMatrix oso_eigenvectors();
00066 RefDiagSCMatrix eigenvalues();
00067 RefSymmSCMatrix density();
00068 <font class="keywordtype">int</font> spin_polarized();
00069 <font class="keywordtype">int</font> spin_unrestricted();
00070
00071 <font class="keywordtype">int</font> value_implemented() <font class="keyword">const</font>;
00072 };
00073
00074 }
00075
00076 <font class="preprocessor">#endif</font>
00077 <font class="preprocessor"></font>
00078 <font class="comment">// Local Variables:</font>
00079 <font class="comment">// mode: c++</font>
00080 <font class="comment">// c-file-style: "ETS"</font>
00081 <font class="comment">// End:</font>
</div></pre><hr>
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