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<hr><h1>hsosscf.h</h1><div class="fragment"><pre>00001 <font class="comment">//</font>
00002 <font class="comment">// hsosscf.h --- definition of the high-spin open 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_hsosscf_h</font>
00029 <font class="preprocessor"></font><font class="preprocessor">#define _chemistry_qc_scf_hsosscf_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__HSOSSCF.html">00043</a> <font class="keyword">class </font>HSOSSCF: <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> tnsocc_;
00049     <font class="keywordtype">int</font> nirrep_;
00050     <font class="keywordtype">int</font> *initial_ndocc_;
00051     <font class="keywordtype">int</font> *initial_nsocc_;
00052     <font class="keywordtype">int</font> *ndocc_;
00053     <font class="keywordtype">int</font> *nsocc_;
00054 
00055     ResultRefSymmSCMatrix cl_fock_;
00056     ResultRefSymmSCMatrix op_fock_;
00057 
00058   <font class="keyword">public</font>:
00059     <a class="code" href="class_sc__HSOSSCF.html#a1">HSOSSCF</a>(StateIn&amp;);
00102     <a class="code" href="class_sc__HSOSSCF.html#a1">HSOSSCF</a>(<font class="keyword">const</font> Ref&lt;KeyVal&gt;&amp;);
00103     ~HSOSSCF();
00104 
00105     <font class="keywordtype">void</font> <a class="code" href="class_sc__HSOSSCF.html#a3">save_data_state</a>(StateOut&amp;);
00106 
00107     <font class="keywordtype">void</font> <a class="code" href="class_sc__HSOSSCF.html#a4">print</a>(std::ostream&amp;o=ExEnv::out0()) <font class="keyword">const</font>;
00108 
00109     <font class="keywordtype">double</font> <a class="code" href="class_sc__HSOSSCF.html#a5">occupation</a>(<font class="keywordtype">int</font> irrep, <font class="keywordtype">int</font> vectornum);
00110     <font class="keywordtype">double</font> <a class="code" href="class_sc__HSOSSCF.html#a6">alpha_occupation</a>(<font class="keywordtype">int</font> irrep, <font class="keywordtype">int</font> vectornum);
00111     <font class="keywordtype">double</font> <a class="code" href="class_sc__HSOSSCF.html#a7">beta_occupation</a>(<font class="keywordtype">int</font> irrep, <font class="keywordtype">int</font> vectornum);
00112 
00113     <font class="keywordtype">int</font> n_fock_matrices() <font class="keyword">const</font>;
00114     RefSymmSCMatrix fock(<font class="keywordtype">int</font>);
00115     RefSymmSCMatrix effective_fock();
00116 
00117     <font class="keywordtype">void</font> <a class="code" href="class_sc__HSOSSCF.html#a11">symmetry_changed</a>();
00118     
00119     <font class="comment">// returns 1</font>
00120     <font class="keywordtype">int</font> <a class="code" href="class_sc__HSOSSCF.html#a12">spin_polarized</a>();
00121     RefSymmSCMatrix <a class="code" href="class_sc__HSOSSCF.html#a13">density</a>();
00122     RefSymmSCMatrix <a class="code" href="class_sc__HSOSSCF.html#a14">alpha_density</a>();
00123     RefSymmSCMatrix <a class="code" href="class_sc__HSOSSCF.html#a15">beta_density</a>();
00124 
00125   <font class="keyword">protected</font>:
00126     <font class="comment">// these are temporary data, so they should not be checkpointed</font>
00127     RefSymmSCMatrix cl_dens_;
00128     RefSymmSCMatrix cl_dens_diff_;
00129     RefSymmSCMatrix cl_gmat_;
00130     RefSymmSCMatrix op_dens_;
00131     RefSymmSCMatrix op_dens_diff_;
00132     RefSymmSCMatrix op_gmat_;
00133 
00134     RefSymmSCMatrix cl_hcore_;
00135 
00136     <font class="keywordtype">void</font> set_occupations(<font class="keyword">const</font> RefDiagSCMatrix&amp; evals);
00137 
00138     <font class="comment">// scf things</font>
00139     <font class="keywordtype">void</font> init_vector();
00140     <font class="keywordtype">void</font> done_vector();
00141     <font class="keywordtype">void</font> reset_density();
00142     <font class="keywordtype">double</font> new_density();
00143     <font class="keywordtype">double</font> scf_energy();
00144 
00145     Ref&lt;SCExtrapData&gt; extrap_data();
00146     
00147     <font class="comment">// gradient things</font>
00148     <font class="keywordtype">void</font> init_gradient();
00149     <font class="keywordtype">void</font> done_gradient();
00150 
00151     RefSymmSCMatrix lagrangian();
00152     RefSymmSCMatrix gradient_density();
00153 
00154     <font class="comment">// hessian things</font>
00155     <font class="keywordtype">void</font> init_hessian();
00156     <font class="keywordtype">void</font> done_hessian();
00157 
00158     <font class="comment">// The Hartree-Fock derivatives</font>
00159     <font class="keywordtype">void</font> two_body_deriv_hf(<font class="keywordtype">double</font>*grad,<font class="keywordtype">double</font> exchange_fraction);
00160 };
00161 
00162 }
00163 
00164 <font class="preprocessor">#endif</font>
00165 <font class="preprocessor"></font>
00166 <font class="comment">// Local Variables:</font>
00167 <font class="comment">// mode: c++</font>
00168 <font class="comment">// c-file-style: "ETS"</font>
00169 <font class="comment">// End:</font>
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