<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN"> <html><head><meta http-equiv="Content-Type" content="text/html;charset=UTF-8"> <title>MPQC: ossscf.h Source File</title> <link href="tabs.css" rel="stylesheet" type="text/css"> <link href="doxygen.css" rel="stylesheet" type="text/css"> </head><body> <!-- Generated by Doxygen 1.5.9 --> <div class="navigation" id="top"> <div class="tabs"> <ul> <li><a href="index.html"><span>Main Page</span></a></li> <li><a href="pages.html"><span>Related Pages</span></a></li> <li><a href="annotated.html"><span>Classes</span></a></li> <li class="current"><a href="files.html"><span>Files</span></a></li> </ul> </div> <div class="tabs"> <ul> <li><a href="files.html"><span>File List</span></a></li> </ul> </div> <h1>ossscf.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">// ossscf.h --- definition of the open shell singlet 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 <seidl@janed.com></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_ossscf_h</span> <a name="l00029"></a>00029 <span class="preprocessor"></span><span class="preprocessor">#define _chemistry_qc_scf_ossscf_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 <chemistry/qc/scf/scf.h></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="l00041"></a>00041 <span class="keyword">class </span>OSSSCF: <span class="keyword">public</span> SCF { <a name="l00042"></a>00042 <span class="keyword">protected</span>: <a name="l00043"></a>00043 <span class="keywordtype">int</span> user_occupations_; <a name="l00044"></a>00044 <span class="keywordtype">int</span> tndocc_; <a name="l00045"></a>00045 <span class="keywordtype">int</span> nirrep_; <a name="l00046"></a>00046 <span class="keywordtype">int</span> *ndocc_; <a name="l00047"></a>00047 <span class="keywordtype">int</span> osa_; <a name="l00048"></a>00048 <span class="keywordtype">int</span> osb_; <a name="l00049"></a>00049 <a name="l00050"></a>00050 ResultRefSymmSCMatrix cl_fock_; <a name="l00051"></a>00051 ResultRefSymmSCMatrix op_focka_; <a name="l00052"></a>00052 ResultRefSymmSCMatrix op_fockb_; <a name="l00053"></a>00053 <a name="l00054"></a>00054 <span class="keyword">public</span>: <a name="l00055"></a>00055 OSSSCF(StateIn&); <a name="l00056"></a>00056 OSSSCF(<span class="keyword">const</span> Ref<KeyVal>&); <a name="l00057"></a>00057 ~OSSSCF(); <a name="l00058"></a>00058 <a name="l00059"></a>00059 <span class="keywordtype">void</span> save_data_state(StateOut&); <a name="l00060"></a>00060 <a name="l00061"></a>00061 <span class="keywordtype">void</span> print(std::ostream&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="l00062"></a>00062 <a name="l00063"></a>00063 <span class="keywordtype">double</span> <a class="code" href="classsc_1_1OneBodyWavefunction.html#944e233574f6b85e33a542c43ce37c08" title="Returns the occupation.">occupation</a>(<span class="keywordtype">int</span> ir, <span class="keywordtype">int</span> vectornum); <a name="l00064"></a>00064 <span class="keywordtype">double</span> <a class="code" href="classsc_1_1OneBodyWavefunction.html#99b4a37ea89af167f74be7622f7de569" title="Returns the alpha occupation.">alpha_occupation</a>(<span class="keywordtype">int</span> irrep, <span class="keywordtype">int</span> vectornum); <a name="l00065"></a>00065 <span class="keywordtype">double</span> <a class="code" href="classsc_1_1OneBodyWavefunction.html#f896ea38bd1a2b22fd42f7a0a1928fda" title="Returns the beta occupation.">beta_occupation</a>(<span class="keywordtype">int</span> irrep, <span class="keywordtype">int</span> vectornum); <a name="l00066"></a>00066 <a name="l00067"></a>00067 <span class="keywordtype">int</span> n_fock_matrices() <span class="keyword">const</span>; <a name="l00068"></a>00068 RefSymmSCMatrix fock(<span class="keywordtype">int</span>); <a name="l00069"></a>00069 RefSymmSCMatrix effective_fock(); <a name="l00070"></a>00070 RefSymmSCMatrix density(); <a name="l00071"></a>00071 RefSymmSCMatrix alpha_density(); <a name="l00072"></a>00072 RefSymmSCMatrix beta_density(); <a name="l00073"></a>00073 <a name="l00074"></a>00074 <span class="keywordtype">void</span> symmetry_changed(); <a name="l00075"></a>00075 <a name="l00076"></a>00076 <span class="keywordtype">int</span> spin_polarized(); <a name="l00077"></a>00077 <a name="l00078"></a>00078 <span class="keyword">protected</span>: <a name="l00079"></a>00079 <span class="comment">// these are temporary data, so they should not be checkpointed</span> <a name="l00080"></a>00080 RefSymmSCMatrix cl_dens_; <a name="l00081"></a>00081 RefSymmSCMatrix cl_dens_diff_; <a name="l00082"></a>00082 RefSymmSCMatrix cl_gmat_; <a name="l00083"></a>00083 RefSymmSCMatrix op_densa_; <a name="l00084"></a>00084 RefSymmSCMatrix op_densa_diff_; <a name="l00085"></a>00085 RefSymmSCMatrix op_gmata_; <a name="l00086"></a>00086 RefSymmSCMatrix op_densb_; <a name="l00087"></a>00087 RefSymmSCMatrix op_densb_diff_; <a name="l00088"></a>00088 RefSymmSCMatrix op_gmatb_; <a name="l00089"></a>00089 <a name="l00090"></a>00090 RefSymmSCMatrix cl_hcore_; <a name="l00091"></a>00091 <a name="l00092"></a>00092 <span class="keywordtype">void</span> set_occupations(<span class="keyword">const</span> RefDiagSCMatrix& evals); <a name="l00093"></a>00093 <a name="l00094"></a>00094 <span class="comment">// scf things</span> <a name="l00095"></a>00095 <span class="keywordtype">void</span> init_vector(); <a name="l00096"></a>00096 <span class="keywordtype">void</span> done_vector(); <a name="l00097"></a>00097 <span class="keywordtype">void</span> reset_density(); <a name="l00098"></a>00098 <span class="keywordtype">double</span> new_density(); <a name="l00099"></a>00099 <span class="keywordtype">double</span> scf_energy(); <a name="l00100"></a>00100 <a name="l00101"></a>00101 Ref<SCExtrapData> extrap_data(); <a name="l00102"></a>00102 <a name="l00103"></a>00103 <span class="comment">// gradient things</span> <a name="l00104"></a>00104 <span class="keywordtype">void</span> init_gradient(); <a name="l00105"></a>00105 <span class="keywordtype">void</span> done_gradient(); <a name="l00106"></a>00106 <a name="l00107"></a>00107 RefSymmSCMatrix lagrangian(); <a name="l00108"></a>00108 RefSymmSCMatrix gradient_density(); <a name="l00109"></a>00109 <a name="l00110"></a>00110 <span class="comment">// hessian things</span> <a name="l00111"></a>00111 <span class="keywordtype">void</span> init_hessian(); <a name="l00112"></a>00112 <span class="keywordtype">void</span> done_hessian(); <a name="l00113"></a>00113 }; <a name="l00114"></a>00114 <a name="l00115"></a>00115 } <a name="l00116"></a>00116 <a name="l00117"></a>00117 <span class="preprocessor">#endif</span> <a name="l00118"></a>00118 <span class="preprocessor"></span> <a name="l00119"></a>00119 <span class="comment">// Local Variables:</span> <a name="l00120"></a>00120 <span class="comment">// mode: c++</span> <a name="l00121"></a>00121 <span class="comment">// c-file-style: "ETS"</span> <a name="l00122"></a>00122 <span class="comment">// End:</span> </pre></div></div> <hr> <address> <small> Generated at Wed Oct 14 14:12:10 2009 for <a href="http://www.mpqc.org">MPQC</a> 2.3.1 using the documentation package <a href="http://www.doxygen.org">Doxygen</a> 1.5.9. </small> </address> </body> </html>