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<h1>clscf.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">// clscf.h --- definition of the closed shell SCF class</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: Edward Seidl &lt;seidl@janed.com&gt;</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_scf_clscf_h</span>
<a name="l00029"></a>00029 <span class="preprocessor"></span><span class="preprocessor">#define _chemistry_qc_scf_clscf_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 &lt;chemistry/qc/scf/scf.h&gt;</span>
<a name="l00036"></a>00036 
<a name="l00037"></a>00037 <span class="keyword">namespace </span>sc {
<a name="l00038"></a>00038 
<a name="l00039"></a>00039 <span class="comment">// //////////////////////////////////////////////////////////////////////////</span>
<a name="l00040"></a>00040 
<a name="l00043"></a><a class="code" href="classsc_1_1CLSCF.html">00043</a> <span class="keyword">class </span><a class="code" href="classsc_1_1CLSCF.html" title="The CLSCF class is a base for classes implementing a self-consistent procedure for...">CLSCF</a>: <span class="keyword">public</span> <a class="code" href="classsc_1_1SCF.html" title="The SCF class is the base for all classes that use a self-consistent field procedure...">SCF</a> {
<a name="l00044"></a>00044   <span class="keyword">protected</span>:
<a name="l00045"></a>00045     <a class="code" href="classsc_1_1Ref.html">Ref&lt;PointGroup&gt;</a> most_recent_pg_;
<a name="l00046"></a>00046     <span class="keywordtype">int</span> user_occupations_;
<a name="l00047"></a>00047     <span class="keywordtype">int</span> tndocc_;
<a name="l00048"></a>00048     <span class="keywordtype">int</span> nirrep_;
<a name="l00049"></a>00049     <span class="keywordtype">int</span> *initial_ndocc_;
<a name="l00050"></a>00050     <span class="keywordtype">int</span> *ndocc_;
<a name="l00051"></a>00051 
<a name="l00052"></a>00052     <a class="code" href="classsc_1_1AccResult.html">ResultRefSymmSCMatrix</a> cl_fock_;
<a name="l00053"></a>00053 
<a name="l00054"></a>00054   <span class="keyword">public</span>:
<a name="l00055"></a>00055     <a class="code" href="classsc_1_1CLSCF.html" title="The CLSCF class is a base for classes implementing a self-consistent procedure for...">CLSCF</a>(<a class="code" href="classsc_1_1StateIn.html" title="Restores objects that derive from SavableState.">StateIn</a>&amp;);
<a name="l00070"></a>00070     <a class="code" href="classsc_1_1CLSCF.html" title="The CLSCF class is a base for classes implementing a self-consistent procedure for...">CLSCF</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref&lt;KeyVal&gt;</a>&amp;);
<a name="l00071"></a>00071     ~<a class="code" href="classsc_1_1CLSCF.html" title="The CLSCF class is a base for classes implementing a self-consistent procedure for...">CLSCF</a>();
<a name="l00072"></a>00072 
<a name="l00073"></a>00073     <span class="keywordtype">void</span> <a class="code" href="classsc_1_1CLSCF.html#3b61717415569b103548a6d68bb36086" 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>&amp;);
<a name="l00074"></a>00074 
<a name="l00075"></a>00075     <span class="keywordtype">void</span> <a class="code" href="classsc_1_1CLSCF.html#251903cbff839d3215a4b300208ce95b" title="Print information about the object.">print</a>(std::ostream&amp;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="l00076"></a>00076 
<a name="l00077"></a>00077     <span class="keywordtype">double</span> <a class="code" href="classsc_1_1CLSCF.html#2df9384d9146efe9b19547ec3593ce8c" title="Returns the occupation.">occupation</a>(<span class="keywordtype">int</span> irrep, <span class="keywordtype">int</span> vectornum);
<a name="l00078"></a>00078 
<a name="l00079"></a>00079     <span class="keywordtype">int</span> n_fock_matrices() <span class="keyword">const</span>;
<a name="l00084"></a>00084     <a class="code" href="classsc_1_1RefSymmSCMatrix.html" title="The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization...">RefSymmSCMatrix</a> <a class="code" href="classsc_1_1CLSCF.html#51255ec5dbe58057df4fd3207959e3c9" title="Returns closed-shell Fock matrix in AO basis (excluding XC contribution in KS DFT)...">fock</a>(<span class="keywordtype">int</span> i);
<a name="l00086"></a>00086     <a class="code" href="classsc_1_1RefSymmSCMatrix.html" title="The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization...">RefSymmSCMatrix</a> <a class="code" href="classsc_1_1CLSCF.html#7361a8013ed632507a0f5a3cd8a8638c" title="Returns closed-shell Fock matrix in MO basis (including XC contribution for KS DFT)...">effective_fock</a>();
<a name="l00087"></a>00087 
<a name="l00088"></a>00088     <a class="code" href="classsc_1_1RefSymmSCMatrix.html" title="The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization...">RefSymmSCMatrix</a> <a class="code" href="classsc_1_1CLSCF.html#23143aef18c3b5b09b23d8c32d035175" title="Returns the SO density.">density</a>();
<a name="l00089"></a>00089 
<a name="l00090"></a>00090     <span class="keywordtype">void</span> <a class="code" href="classsc_1_1CLSCF.html#d78b394fc002aca15a2a826ad72a118b" title="Call this if you have changed the molecular symmetry of the molecule contained by...">symmetry_changed</a>();
<a name="l00091"></a>00091     
<a name="l00092"></a>00092     <span class="comment">// returns 0</span>
<a name="l00093"></a>00093     <span class="keywordtype">int</span> <a class="code" href="classsc_1_1CLSCF.html#9a966c21fc3ecaa3ef47f3ec0e30c995" title="Return 1 if the alpha density is not equal to the beta density.">spin_polarized</a>();
<a name="l00094"></a>00094 
<a name="l00095"></a>00095   <span class="keyword">protected</span>:
<a name="l00096"></a>00096     <span class="comment">// these are temporary data, so they should not be checkpointed</span>
<a name="l00097"></a>00097     <a class="code" href="classsc_1_1RefSymmSCMatrix.html" title="The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization...">RefSymmSCMatrix</a> cl_dens_;
<a name="l00098"></a>00098     <a class="code" href="classsc_1_1RefSymmSCMatrix.html" title="The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization...">RefSymmSCMatrix</a> cl_dens_diff_;
<a name="l00099"></a>00099     <a class="code" href="classsc_1_1RefSymmSCMatrix.html" title="The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization...">RefSymmSCMatrix</a> cl_gmat_;
<a name="l00100"></a>00100 
<a name="l00101"></a>00101     <span class="keywordtype">void</span> set_occupations(<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>&amp; evals);
<a name="l00102"></a>00102 
<a name="l00103"></a>00103     <span class="comment">// scf things</span>
<a name="l00104"></a>00104     <span class="keywordtype">void</span> init_vector();
<a name="l00105"></a>00105     <span class="keywordtype">void</span> done_vector();
<a name="l00106"></a>00106     <span class="keywordtype">void</span> reset_density();
<a name="l00107"></a>00107     <span class="keywordtype">double</span> new_density();
<a name="l00108"></a>00108     <span class="keywordtype">double</span> scf_energy();
<a name="l00109"></a>00109 
<a name="l00110"></a>00110     <a class="code" href="classsc_1_1Ref.html">Ref&lt;SCExtrapData&gt;</a> extrap_data();
<a name="l00111"></a>00111     
<a name="l00112"></a>00112     <span class="comment">// gradient things</span>
<a name="l00113"></a>00113     <span class="keywordtype">void</span> init_gradient();
<a name="l00114"></a>00114     <span class="keywordtype">void</span> done_gradient();
<a name="l00115"></a>00115 
<a name="l00116"></a>00116     <a class="code" href="classsc_1_1RefSymmSCMatrix.html" title="The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization...">RefSymmSCMatrix</a> lagrangian();
<a name="l00117"></a>00117     <a class="code" href="classsc_1_1RefSymmSCMatrix.html" title="The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization...">RefSymmSCMatrix</a> gradient_density();
<a name="l00118"></a>00118 
<a name="l00119"></a>00119     <span class="comment">// hessian things</span>
<a name="l00120"></a>00120     <span class="keywordtype">void</span> init_hessian();
<a name="l00121"></a>00121     <span class="keywordtype">void</span> done_hessian();
<a name="l00122"></a>00122 
<a name="l00123"></a>00123     <span class="comment">// The Hartree-Fock derivatives</span>
<a name="l00124"></a>00124     <span class="keywordtype">void</span> two_body_deriv_hf(<span class="keywordtype">double</span>*grad,<span class="keywordtype">double</span> exchange_fraction);
<a name="l00125"></a>00125 };
<a name="l00126"></a>00126 
<a name="l00127"></a>00127 }
<a name="l00128"></a>00128 
<a name="l00129"></a>00129 <span class="preprocessor">#endif</span>
<a name="l00130"></a>00130 <span class="preprocessor"></span>
<a name="l00131"></a>00131 <span class="comment">// Local Variables:</span>
<a name="l00132"></a>00132 <span class="comment">// mode: c++</span>
<a name="l00133"></a>00133 <span class="comment">// c-file-style: "ETS"</span>
<a name="l00134"></a>00134 <span class="comment">// End:</span>
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