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<hr><h1>ossscf.h</h1><div class="fragment"><pre>00001 <font class="comment">//</font>
00002 <font class="comment">// ossscf.h --- definition of the open shell singlet 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_ossscf_h</font>
00029 <font class="preprocessor"></font><font class="preprocessor">#define _chemistry_qc_scf_ossscf_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 
00041 <font class="keyword">class </font>OSSSCF: <font class="keyword">public</font> SCF {
00042  <font class="keyword">protected</font>:
00043     <font class="keywordtype">int</font> user_occupations_;
00044     <font class="keywordtype">int</font> tndocc_;
00045     <font class="keywordtype">int</font> nirrep_;
00046     <font class="keywordtype">int</font> *ndocc_;
00047     <font class="keywordtype">int</font> osa_;
00048     <font class="keywordtype">int</font> osb_;
00049 
00050     ResultRefSymmSCMatrix cl_fock_;
00051     ResultRefSymmSCMatrix op_focka_;
00052     ResultRefSymmSCMatrix op_fockb_;
00053 
00054   <font class="keyword">public</font>:
00055     OSSSCF(StateIn&amp;);
00056     OSSSCF(<font class="keyword">const</font> Ref&lt;KeyVal&gt;&amp;);
00057     ~OSSSCF();
00058 
00059     <font class="keywordtype">void</font> save_data_state(StateOut&amp;);
00060 
00061     <font class="keywordtype">void</font> print(std::ostream&amp;o=ExEnv::out0()) <font class="keyword">const</font>;
00062 
00063     <font class="keywordtype">double</font> occupation(<font class="keywordtype">int</font> ir, <font class="keywordtype">int</font> vectornum);
00064     <font class="keywordtype">double</font> alpha_occupation(<font class="keywordtype">int</font> irrep, <font class="keywordtype">int</font> vectornum);
00065     <font class="keywordtype">double</font> beta_occupation(<font class="keywordtype">int</font> irrep, <font class="keywordtype">int</font> vectornum);
00066 
00067     <font class="keywordtype">int</font> n_fock_matrices() <font class="keyword">const</font>;
00068     RefSymmSCMatrix fock(<font class="keywordtype">int</font>);
00069     RefSymmSCMatrix effective_fock();
00070     RefSymmSCMatrix density();
00071     RefSymmSCMatrix alpha_density();
00072     RefSymmSCMatrix beta_density();
00073 
00074     <font class="keywordtype">void</font> symmetry_changed();
00075     
00076     <font class="keywordtype">int</font> spin_polarized();
00077 
00078   <font class="keyword">protected</font>:
00079     <font class="comment">// these are temporary data, so they should not be checkpointed</font>
00080     RefSymmSCMatrix cl_dens_;
00081     RefSymmSCMatrix cl_dens_diff_;
00082     RefSymmSCMatrix cl_gmat_;
00083     RefSymmSCMatrix op_densa_;
00084     RefSymmSCMatrix op_densa_diff_;
00085     RefSymmSCMatrix op_gmata_;
00086     RefSymmSCMatrix op_densb_;
00087     RefSymmSCMatrix op_densb_diff_;
00088     RefSymmSCMatrix op_gmatb_;
00089 
00090     RefSymmSCMatrix cl_hcore_;
00091     
00092     <font class="keywordtype">void</font> set_occupations(<font class="keyword">const</font> RefDiagSCMatrix&amp; evals);
00093 
00094     <font class="comment">// scf things</font>
00095     <font class="keywordtype">void</font> init_vector();
00096     <font class="keywordtype">void</font> done_vector();
00097     <font class="keywordtype">void</font> reset_density();
00098     <font class="keywordtype">double</font> new_density();
00099     <font class="keywordtype">double</font> scf_energy();
00100 
00101     Ref&lt;SCExtrapData&gt; extrap_data();
00102     
00103     <font class="comment">// gradient things</font>
00104     <font class="keywordtype">void</font> init_gradient();
00105     <font class="keywordtype">void</font> done_gradient();
00106 
00107     RefSymmSCMatrix lagrangian();
00108     RefSymmSCMatrix gradient_density();
00109 
00110     <font class="comment">// hessian things</font>
00111     <font class="keywordtype">void</font> init_hessian();
00112     <font class="keywordtype">void</font> done_hessian();
00113 };
00114 
00115 }
00116 
00117 <font class="preprocessor">#endif</font>
00118 <font class="preprocessor"></font>
00119 <font class="comment">// Local Variables:</font>
00120 <font class="comment">// mode: c++</font>
00121 <font class="comment">// c-file-style: "ETS"</font>
00122 <font class="comment">// End:</font>
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