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<hr><h1>clscf.h</h1><div class="fragment"><pre>00001 <font class="comment">//</font>
00002 <font class="comment">// clscf.h --- definition of the closed shell SCF class</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: Edward Seidl &lt;seidl@janed.com&gt;</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_clscf_h</font>
00029 <font class="preprocessor"></font><font class="preprocessor">#define _chemistry_qc_scf_clscf_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 &lt;chemistry/qc/scf/scf.h&gt;</font>
00036 
00037 <font class="keyword">namespace </font>sc {
00038 
00039 <font class="comment">// //////////////////////////////////////////////////////////////////////////</font>
00040 
<a name="l00043"></a><a class="code" href="class_sc__CLSCF.html">00043</a> <font class="keyword">class </font>CLSCF: <font class="keyword">public</font> SCF {
00044   <font class="keyword">protected</font>:
00045     Ref&lt;PointGroup&gt; most_recent_pg_;
00046     <font class="keywordtype">int</font> user_occupations_;
00047     <font class="keywordtype">int</font> tndocc_;
00048     <font class="keywordtype">int</font> nirrep_;
00049     <font class="keywordtype">int</font> *initial_ndocc_;
00050     <font class="keywordtype">int</font> *ndocc_;
00051 
00052     ResultRefSymmSCMatrix cl_fock_;
00053 
00054   <font class="keyword">public</font>:
00055     <a class="code" href="class_sc__CLSCF.html#a1">CLSCF</a>(StateIn&amp;);
00069     <a class="code" href="class_sc__CLSCF.html#a1">CLSCF</a>(<font class="keyword">const</font> Ref&lt;KeyVal&gt;&amp;);
00070     ~CLSCF();
00071 
00072     <font class="keywordtype">void</font> <a class="code" href="class_sc__CLSCF.html#a3">save_data_state</a>(StateOut&amp;);
00073 
00074     <font class="keywordtype">void</font> <a class="code" href="class_sc__CLSCF.html#a4">print</a>(std::ostream&amp;o=ExEnv::out0()) <font class="keyword">const</font>;
00075 
00076     <font class="keywordtype">double</font> <a class="code" href="class_sc__CLSCF.html#a5">occupation</a>(<font class="keywordtype">int</font> irrep, <font class="keywordtype">int</font> vectornum);
00077 
00078     <font class="keywordtype">int</font> n_fock_matrices() <font class="keyword">const</font>;
00079     RefSymmSCMatrix fock(<font class="keywordtype">int</font>);
00080     RefSymmSCMatrix effective_fock();
00081 
00082     RefSymmSCMatrix <a class="code" href="class_sc__CLSCF.html#a9">density</a>();
00083 
00084     <font class="keywordtype">void</font> <a class="code" href="class_sc__CLSCF.html#a10">symmetry_changed</a>();
00085     
00086     <font class="comment">// returns 0</font>
00087     <font class="keywordtype">int</font> <a class="code" href="class_sc__CLSCF.html#a11">spin_polarized</a>();
00088 
00089   <font class="keyword">protected</font>:
00090     <font class="comment">// these are temporary data, so they should not be checkpointed</font>
00091     RefSymmSCMatrix cl_dens_;
00092     RefSymmSCMatrix cl_dens_diff_;
00093     RefSymmSCMatrix cl_gmat_;
00094 
00095     <font class="keywordtype">void</font> set_occupations(<font class="keyword">const</font> RefDiagSCMatrix&amp; evals);
00096 
00097     <font class="comment">// scf things</font>
00098     <font class="keywordtype">void</font> init_vector();
00099     <font class="keywordtype">void</font> done_vector();
00100     <font class="keywordtype">void</font> reset_density();
00101     <font class="keywordtype">double</font> new_density();
00102     <font class="keywordtype">double</font> scf_energy();
00103 
00104     Ref&lt;SCExtrapData&gt; extrap_data();
00105     
00106     <font class="comment">// gradient things</font>
00107     <font class="keywordtype">void</font> init_gradient();
00108     <font class="keywordtype">void</font> done_gradient();
00109 
00110     RefSymmSCMatrix lagrangian();
00111     RefSymmSCMatrix gradient_density();
00112 
00113     <font class="comment">// hessian things</font>
00114     <font class="keywordtype">void</font> init_hessian();
00115     <font class="keywordtype">void</font> done_hessian();
00116 
00117     <font class="comment">// The Hartree-Fock derivatives</font>
00118     <font class="keywordtype">void</font> two_body_deriv_hf(<font class="keywordtype">double</font>*grad,<font class="keywordtype">double</font> exchange_fraction);
00119 };
00120 
00121 }
00122 
00123 <font class="preprocessor">#endif</font>
00124 <font class="preprocessor"></font>
00125 <font class="comment">// Local Variables:</font>
00126 <font class="comment">// mode: c++</font>
00127 <font class="comment">// c-file-style: "ETS"</font>
00128 <font class="comment">// End:</font>
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