<!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: hsosscf.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>hsosscf.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">// hsosscf.h --- definition of the high-spin open 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 <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_hsosscf_h</span>
<a name="l00029"></a>00029 <span class="preprocessor"></span><span class="preprocessor">#define _chemistry_qc_scf_hsosscf_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="l00043"></a><a class="code" href="classsc_1_1HSOSSCF.html">00043</a> <span class="keyword">class </span><a class="code" href="classsc_1_1HSOSSCF.html" title="The HSOSSCF class is a base for classes implementing a self-consistent procedure...">HSOSSCF</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<PointGroup></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> tnsocc_;
<a name="l00049"></a>00049 <span class="keywordtype">int</span> nirrep_;
<a name="l00050"></a>00050 <span class="keywordtype">int</span> *initial_ndocc_;
<a name="l00051"></a>00051 <span class="keywordtype">int</span> *initial_nsocc_;
<a name="l00052"></a>00052 <span class="keywordtype">int</span> *ndocc_;
<a name="l00053"></a>00053 <span class="keywordtype">int</span> *nsocc_;
<a name="l00054"></a>00054
<a name="l00055"></a>00055 <a class="code" href="classsc_1_1AccResult.html">ResultRefSymmSCMatrix</a> cl_fock_;
<a name="l00056"></a>00056 <a class="code" href="classsc_1_1AccResult.html">ResultRefSymmSCMatrix</a> op_fock_;
<a name="l00057"></a>00057
<a name="l00058"></a>00058 <span class="keyword">public</span>:
<a name="l00059"></a>00059 <a class="code" href="classsc_1_1HSOSSCF.html" title="The HSOSSCF class is a base for classes implementing a self-consistent procedure...">HSOSSCF</a>(<a class="code" href="classsc_1_1StateIn.html" title="Restores objects that derive from SavableState.">StateIn</a>&);
<a name="l00103"></a>00103 <a class="code" href="classsc_1_1HSOSSCF.html" title="The HSOSSCF class is a base for classes implementing a self-consistent procedure...">HSOSSCF</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<KeyVal></a>&);
<a name="l00104"></a>00104 ~<a class="code" href="classsc_1_1HSOSSCF.html" title="The HSOSSCF class is a base for classes implementing a self-consistent procedure...">HSOSSCF</a>();
<a name="l00105"></a>00105
<a name="l00106"></a>00106 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1HSOSSCF.html#e8e0badd4f65c1bc1fc269f38afc2065" 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>&);
<a name="l00107"></a>00107
<a name="l00108"></a>00108 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1HSOSSCF.html#0c97bb50158abe93e451092a2979d09f" title="Print information about the object.">print</a>(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="l00109"></a>00109
<a name="l00110"></a>00110 <span class="keywordtype">double</span> <a class="code" href="classsc_1_1HSOSSCF.html#795053aff8b8c509a87c324930300de3" title="Returns the occupation.">occupation</a>(<span class="keywordtype">int</span> irrep, <span class="keywordtype">int</span> vectornum);
<a name="l00111"></a>00111 <span class="keywordtype">double</span> <a class="code" href="classsc_1_1HSOSSCF.html#47858d103b4831081db91e07d869c400" title="Returns the alpha occupation.">alpha_occupation</a>(<span class="keywordtype">int</span> irrep, <span class="keywordtype">int</span> vectornum);
<a name="l00112"></a>00112 <span class="keywordtype">double</span> <a class="code" href="classsc_1_1HSOSSCF.html#ff5a47207d8e61472e0d3fadd2fb1b8a" title="Returns the beta occupation.">beta_occupation</a>(<span class="keywordtype">int</span> irrep, <span class="keywordtype">int</span> vectornum);
<a name="l00113"></a>00113
<a name="l00114"></a>00114 <span class="keywordtype">int</span> n_fock_matrices() <span class="keyword">const</span>;
<a name="l00119"></a>00119 <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_1HSOSSCF.html#a1a04a8b446a66d351d6d43d3b27bcb4" title="Returns closed-shell (i==0) or open-shell (i==1) Fock matrix in AO basis (excluding...">fock</a>(<span class="keywordtype">int</span> i);
<a name="l00121"></a>00121 <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_1HSOSSCF.html#eb16a457c67dbc85ece92833b85211d8" title="Returns effective Fock matrix in MO basis (including XC contribution for KS DFT)...">effective_fock</a>();
<a name="l00122"></a>00122
<a name="l00123"></a>00123 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1HSOSSCF.html#b2b4b0016d3a733e98a205fd895ea9db" title="Call this if you have changed the molecular symmetry of the molecule contained by...">symmetry_changed</a>();
<a name="l00124"></a>00124
<a name="l00125"></a>00125 <span class="comment">// returns 1</span>
<a name="l00126"></a>00126 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1HSOSSCF.html#b7563d66ed3c68b12cefc0aa8bfacc46" title="Return 1 if the alpha density is not equal to the beta density.">spin_polarized</a>();
<a name="l00127"></a>00127 <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_1HSOSSCF.html#0b506ace529c1de08bafd1ff03d7e354" title="Returns the SO density.">density</a>();
<a name="l00128"></a>00128 <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_1HSOSSCF.html#67b6b4dd2f8c697031ea7c2cfd712314" title="Return alpha electron densities in the SO basis.">alpha_density</a>();
<a name="l00129"></a>00129 <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_1HSOSSCF.html#8e2189a14a50a5d9a0a9f8053808ab27" title="Return beta electron densities in the SO basis.">beta_density</a>();
<a name="l00130"></a>00130
<a name="l00131"></a>00131 <span class="keyword">protected</span>:
<a name="l00132"></a>00132 <span class="comment">// these are temporary data, so they should not be checkpointed</span>
<a name="l00133"></a>00133 <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="l00134"></a>00134 <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="l00135"></a>00135 <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="l00136"></a>00136 <a class="code" href="classsc_1_1RefSymmSCMatrix.html" title="The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization...">RefSymmSCMatrix</a> op_dens_;
<a name="l00137"></a>00137 <a class="code" href="classsc_1_1RefSymmSCMatrix.html" title="The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization...">RefSymmSCMatrix</a> op_dens_diff_;
<a name="l00138"></a>00138 <a class="code" href="classsc_1_1RefSymmSCMatrix.html" title="The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization...">RefSymmSCMatrix</a> op_gmat_;
<a name="l00139"></a>00139
<a name="l00140"></a>00140 <a class="code" href="classsc_1_1RefSymmSCMatrix.html" title="The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization...">RefSymmSCMatrix</a> cl_hcore_;
<a name="l00141"></a>00141
<a name="l00142"></a>00142 <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>& evals);
<a name="l00143"></a>00143
<a name="l00144"></a>00144 <span class="comment">// scf things</span>
<a name="l00145"></a>00145 <span class="keywordtype">void</span> init_vector();
<a name="l00146"></a>00146 <span class="keywordtype">void</span> done_vector();
<a name="l00147"></a>00147 <span class="keywordtype">void</span> reset_density();
<a name="l00148"></a>00148 <span class="keywordtype">double</span> new_density();
<a name="l00149"></a>00149 <span class="keywordtype">double</span> scf_energy();
<a name="l00150"></a>00150
<a name="l00151"></a>00151 <a class="code" href="classsc_1_1Ref.html">Ref<SCExtrapData></a> extrap_data();
<a name="l00152"></a>00152
<a name="l00153"></a>00153 <span class="comment">// gradient things</span>
<a name="l00154"></a>00154 <span class="keywordtype">void</span> init_gradient();
<a name="l00155"></a>00155 <span class="keywordtype">void</span> done_gradient();
<a name="l00156"></a>00156
<a name="l00157"></a>00157 <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="l00158"></a>00158 <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="l00159"></a>00159
<a name="l00160"></a>00160 <span class="comment">// hessian things</span>
<a name="l00161"></a>00161 <span class="keywordtype">void</span> init_hessian();
<a name="l00162"></a>00162 <span class="keywordtype">void</span> done_hessian();
<a name="l00163"></a>00163
<a name="l00164"></a>00164 <span class="comment">// The Hartree-Fock derivatives</span>
<a name="l00165"></a>00165 <span class="keywordtype">void</span> two_body_deriv_hf(<span class="keywordtype">double</span>*grad,<span class="keywordtype">double</span> exchange_fraction);
<a name="l00166"></a>00166 };
<a name="l00167"></a>00167
<a name="l00168"></a>00168 }
<a name="l00169"></a>00169
<a name="l00170"></a>00170 <span class="preprocessor">#endif</span>
<a name="l00171"></a>00171 <span class="preprocessor"></span>
<a name="l00172"></a>00172 <span class="comment">// Local Variables:</span>
<a name="l00173"></a>00173 <span class="comment">// mode: c++</span>
<a name="l00174"></a>00174 <span class="comment">// c-file-style: "ETS"</span>
<a name="l00175"></a>00175 <span class="comment">// End:</span>
</pre></div></div>
<hr>
<address>
<small>
Generated at Wed Oct 14 14:12:09 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>
distrib
>
Mandriva
>
2010.0
>
i586
>
media
>
contrib-release
>
by-pkgid
>
247b28499c443e092731ffba814075f2
>
files
>
1137
