<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN">
<html><head><meta name="robots" content="noindex">
<meta http-equiv="Content-Type" content="text/html;charset=iso-8859-1">
<title>tcscf.h Source File</title>
<link href="doxygen.css" rel="stylesheet" type="text/css">
</head><body bgcolor="#ffffff">
<!-- Generated by Doxygen 1.2.5 on Mon Oct 14 14:16:38 2002 -->
<center>
<a class="qindex" href="index.html">Main Page</a> <a class="qindex" href="hierarchy.html">Class Hierarchy</a> <a class="qindex" href="annotated.html">Compound List</a> <a class="qindex" href="files.html">File List</a> <a class="qindex" href="functions.html">Compound Members</a> <a class="qindex" href="pages.html">Related Pages</a> </center>
<hr><h1>tcscf.h</h1><div class="fragment"><pre>00001 <font class="comment">//</font>
00002 <font class="comment">// tcscf.h --- definition of the two-configuration 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 <seidl@janed.com></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_tcscf_h</font>
00029 <font class="preprocessor"></font><font class="preprocessor">#define _chemistry_qc_scf_tcscf_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 <chemistry/qc/scf/scf.h></font>
00036
00037 <font class="keyword">namespace </font>sc {
00038
00039 <font class="comment">// //////////////////////////////////////////////////////////////////////////</font>
00040
00041 <font class="keyword">class </font>TCSCF: <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 <font class="keywordtype">double</font> occa_;
00051 <font class="keywordtype">double</font> occb_;
00052
00053 <font class="keywordtype">double</font> ci1_;
00054 <font class="keywordtype">double</font> ci2_;
00055
00056 ResultRefSymmSCMatrix focka_;
00057 ResultRefSymmSCMatrix fockb_;
00058 ResultRefSymmSCMatrix ka_;
00059 ResultRefSymmSCMatrix kb_;
00060
00061 <font class="keyword">public</font>:
00062 TCSCF(StateIn&);
00063 TCSCF(<font class="keyword">const</font> Ref<KeyVal>&);
00064 ~TCSCF();
00065
00066 <font class="keywordtype">void</font> save_data_state(StateOut&);
00067
00068 <font class="keywordtype">void</font> print(std::ostream&o=ExEnv::out0()) <font class="keyword">const</font>;
00069
00070 <font class="keywordtype">double</font> occupation(<font class="keywordtype">int</font> ir, <font class="keywordtype">int</font> vectornum);
00071 <font class="keywordtype">double</font> alpha_occupation(<font class="keywordtype">int</font> irrep, <font class="keywordtype">int</font> vectornum);
00072 <font class="keywordtype">double</font> beta_occupation(<font class="keywordtype">int</font> irrep, <font class="keywordtype">int</font> vectornum);
00073
00074 <font class="keywordtype">int</font> n_fock_matrices() <font class="keyword">const</font>;
00075 RefSymmSCMatrix fock(<font class="keywordtype">int</font>);
00076 RefSymmSCMatrix effective_fock();
00077 RefSymmSCMatrix density();
00078 RefSymmSCMatrix alpha_density();
00079 RefSymmSCMatrix beta_density();
00080
00081 <font class="keywordtype">void</font> symmetry_changed();
00082
00083 <font class="keywordtype">int</font> spin_polarized();
00084
00085 <font class="keyword">protected</font>:
00086 <font class="comment">// these are temporary data, so they should not be checkpointed</font>
00087 RefSymmSCMatrix cl_dens_;
00088 RefSymmSCMatrix cl_dens_diff_;
00089 RefSymmSCMatrix op_densa_;
00090 RefSymmSCMatrix op_densa_diff_;
00091 RefSymmSCMatrix op_densb_;
00092 RefSymmSCMatrix op_densb_diff_;
00093
00094 RefSymmSCMatrix ao_gmata_;
00095 RefSymmSCMatrix ao_gmatb_;
00096 RefSymmSCMatrix ao_ka_;
00097 RefSymmSCMatrix ao_kb_;
00098
00099 RefSymmSCMatrix cl_hcore_;
00100
00101 <font class="keywordtype">void</font> set_occupations(<font class="keyword">const</font> RefDiagSCMatrix& evals);
00102
00103 <font class="comment">// scf things</font>
00104 <font class="keywordtype">void</font> init_vector();
00105 <font class="keywordtype">void</font> done_vector();
00106 <font class="keywordtype">void</font> reset_density();
00107 <font class="keywordtype">double</font> new_density();
00108 <font class="keywordtype">double</font> scf_energy();
00109
00110 Ref<SCExtrapData> extrap_data();
00111
00112 <font class="comment">// gradient things</font>
00113 <font class="keywordtype">void</font> init_gradient();
00114 <font class="keywordtype">void</font> done_gradient();
00115
00116 RefSymmSCMatrix lagrangian();
00117 RefSymmSCMatrix gradient_density();
00118
00119 <font class="comment">// hessian things</font>
00120 <font class="keywordtype">void</font> init_hessian();
00121 <font class="keywordtype">void</font> done_hessian();
00122 };
00123
00124 }
00125
00126 <font class="preprocessor">#endif</font>
00127 <font class="preprocessor"></font>
00128 <font class="comment">// Local Variables:</font>
00129 <font class="comment">// mode: c++</font>
00130 <font class="comment">// c-file-style: "ETS"</font>
00131 <font class="comment">// End:</font>
</div></pre><hr>
<address>
<small>
Generated at Mon Oct 14 14:16:38 2002 for <a
href="http://aros.ca.sandia.gov/~cljanss/mpqc">MPQC</a>
2.1.2 using the documentation package <a
href="http://www.stack.nl/~dimitri/doxygen/index.html">Doxygen</a>
1.2.5.
</small>
</address>
</body>
</html>
distrib
>
Mandriva
>
9.1
>
ppc
>
media
>
contrib
>
by-pkgid
>
263386785cefb9ae5d63b926d214d809
>
files
>
1379
