<!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: uscf.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>uscf.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">// uscf.h --- definition of the UnrestrictedSCF abstract base class</span>
<a name="l00003"></a>00003 <span class="comment">//</span>
<a name="l00004"></a>00004 <span class="comment">// Copyright (C) 1997 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_uscf_h</span>
<a name="l00029"></a>00029 <span class="preprocessor"></span><span class="preprocessor">#define _chemistry_qc_scf_uscf_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="l00042"></a><a class="code" href="classsc_1_1UnrestrictedSCF.html">00042</a> <span class="keyword">class </span><a class="code" href="classsc_1_1UnrestrictedSCF.html" title="A base class for unrestricted self-consistent-field methods.">UnrestrictedSCF</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="l00043"></a>00043 <span class="keyword">protected</span>:
<a name="l00044"></a>00044 <a class="code" href="classsc_1_1Ref.html">Ref<PointGroup></a> most_recent_pg_;
<a name="l00045"></a>00045 <span class="keywordtype">int</span> user_occupations_;
<a name="l00046"></a>00046 <span class="keywordtype">int</span> tnalpha_;
<a name="l00047"></a>00047 <span class="keywordtype">int</span> tnbeta_;
<a name="l00048"></a>00048 <span class="keywordtype">int</span> nirrep_;
<a name="l00049"></a>00049 <span class="keywordtype">int</span> *nalpha_;
<a name="l00050"></a>00050 <span class="keywordtype">int</span> *nbeta_;
<a name="l00051"></a>00051 <span class="keywordtype">int</span> *initial_nalpha_;
<a name="l00052"></a>00052 <span class="keywordtype">int</span> *initial_nbeta_;
<a name="l00053"></a>00053
<a name="l00054"></a>00054 <a class="code" href="classsc_1_1AccResult.html">AccResultRefSCMatrix</a> oso_eigenvectors_beta_;
<a name="l00055"></a>00055 <a class="code" href="classsc_1_1AccResult.html">AccResultRefDiagSCMatrix</a> eigenvalues_beta_;
<a name="l00056"></a>00056 <a class="code" href="classsc_1_1AccResult.html">ResultRefSymmSCMatrix</a> focka_;
<a name="l00057"></a>00057 <a class="code" href="classsc_1_1AccResult.html">ResultRefSymmSCMatrix</a> fockb_;
<a name="l00058"></a>00058
<a name="l00059"></a>00059 <span class="keyword">protected</span>:
<a name="l00060"></a>00060 <a class="code" href="classsc_1_1Ref.html">Ref<SCExtrapError></a> extrap_error();
<a name="l00061"></a>00061 <span class="comment">// calculate the scf vector, returning the accuracy</span>
<a name="l00062"></a>00062 <span class="keywordtype">double</span> compute_vector(<span class="keywordtype">double</span>&, <span class="keywordtype">double</span> enuclear);
<a name="l00063"></a>00063 <span class="keywordtype">void</span> initial_vector(<span class="keywordtype">int</span> needv=1);
<a name="l00064"></a>00064
<a name="l00065"></a>00065 <span class="keyword">public</span>:
<a name="l00066"></a>00066 <a class="code" href="classsc_1_1UnrestrictedSCF.html" title="A base class for unrestricted self-consistent-field methods.">UnrestrictedSCF</a>(<a class="code" href="classsc_1_1StateIn.html" title="Restores objects that derive from SavableState.">StateIn</a>&);
<a name="l00067"></a>00067 <a class="code" href="classsc_1_1UnrestrictedSCF.html" title="A base class for unrestricted self-consistent-field methods.">UnrestrictedSCF</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<KeyVal></a>&);
<a name="l00068"></a>00068 ~<a class="code" href="classsc_1_1UnrestrictedSCF.html" title="A base class for unrestricted self-consistent-field methods.">UnrestrictedSCF</a>();
<a name="l00069"></a>00069
<a name="l00070"></a>00070 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1UnrestrictedSCF.html#ea95a6a9cfe22d2e75a71365e5858e09" 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="l00071"></a>00071
<a name="l00072"></a>00072 <a class="code" href="classsc_1_1RefSCMatrix.html" title="The RefSCMatrix class is a smart pointer to an SCMatrix specialization.">RefSCMatrix</a> <a class="code" href="classsc_1_1UnrestrictedSCF.html#7a0cbbfd06cadcfca14e7ed3a082550b" title="Deprecated.">eigenvectors</a>();
<a name="l00073"></a>00073 <a class="code" href="classsc_1_1RefDiagSCMatrix.html" title="The RefDiagSCMatrix class is a smart pointer to an DiagSCMatrix specialization.">RefDiagSCMatrix</a> <a class="code" href="classsc_1_1UnrestrictedSCF.html#725f4054717b8cab6d229654fc9ca3cc" title="Returns the MO basis eigenvalues.">eigenvalues</a>();
<a name="l00074"></a>00074
<a name="l00075"></a>00075 <a class="code" href="classsc_1_1RefSCMatrix.html" title="The RefSCMatrix class is a smart pointer to an SCMatrix specialization.">RefSCMatrix</a> oso_alpha_eigenvectors();
<a name="l00076"></a>00076 <a class="code" href="classsc_1_1RefSCMatrix.html" title="The RefSCMatrix class is a smart pointer to an SCMatrix specialization.">RefSCMatrix</a> alpha_eigenvectors();
<a name="l00077"></a>00077 <a class="code" href="classsc_1_1RefDiagSCMatrix.html" title="The RefDiagSCMatrix class is a smart pointer to an DiagSCMatrix specialization.">RefDiagSCMatrix</a> alpha_eigenvalues();
<a name="l00078"></a>00078 <a class="code" href="classsc_1_1RefSCMatrix.html" title="The RefSCMatrix class is a smart pointer to an SCMatrix specialization.">RefSCMatrix</a> oso_beta_eigenvectors();
<a name="l00079"></a>00079 <a class="code" href="classsc_1_1RefSCMatrix.html" title="The RefSCMatrix class is a smart pointer to an SCMatrix specialization.">RefSCMatrix</a> beta_eigenvectors();
<a name="l00080"></a>00080 <a class="code" href="classsc_1_1RefDiagSCMatrix.html" title="The RefDiagSCMatrix class is a smart pointer to an DiagSCMatrix specialization.">RefDiagSCMatrix</a> beta_eigenvalues();
<a name="l00081"></a>00081
<a name="l00082"></a>00082 <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_1UnrestrictedSCF.html#028522430c1c9ce69c7b3ba15e1ecbfe" title="Return alpha electron densities in the SO basis.">alpha_density</a>();
<a name="l00083"></a>00083 <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_1UnrestrictedSCF.html#b65761ef52e9c0acf416566385075324" title="Return beta electron densities in the SO basis.">beta_density</a>();
<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_1UnrestrictedSCF.html#87740596068fe4ad2953968c99308e20" title="Returns the SO density.">density</a>();
<a name="l00085"></a>00085
<a name="l00086"></a>00086 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1UnrestrictedSCF.html#fcc7f633b37a59e765647f8fd3cad315" title="Call this if you have changed the molecular symmetry of the molecule contained by...">symmetry_changed</a>();
<a name="l00087"></a>00087
<a name="l00088"></a>00088 <span class="keywordtype">double</span> <a class="code" href="classsc_1_1UnrestrictedSCF.html#69e0719eaa94ccb81fe7c1bd0b168dfe" title="Returns the occupation.">occupation</a>(<span class="keywordtype">int</span>, <span class="keywordtype">int</span>);
<a name="l00089"></a>00089 <span class="keywordtype">double</span> <a class="code" href="classsc_1_1UnrestrictedSCF.html#5f502bc050530938c2dad87bfcac801b" title="Returns the alpha occupation.">alpha_occupation</a>(<span class="keywordtype">int</span>, <span class="keywordtype">int</span>);
<a name="l00090"></a>00090 <span class="keywordtype">double</span> <a class="code" href="classsc_1_1UnrestrictedSCF.html#37d58a2df4ed800b9968e597385f3fd0" title="Returns the beta occupation.">beta_occupation</a>(<span class="keywordtype">int</span>, <span class="keywordtype">int</span>);
<a name="l00091"></a>00091
<a name="l00092"></a>00092 <span class="comment">// both return 1</span>
<a name="l00093"></a>00093 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1UnrestrictedSCF.html#d18a73bd721ea66ada7492ab795aa484" title="Return 1 if the alpha density is not equal to the beta density.">spin_polarized</a>();
<a name="l00094"></a>00094 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1UnrestrictedSCF.html#3068b790c3536ca1d789c735469d7b32" title="Return 1 if the alpha orbitals are not equal to the beta orbitals.">spin_unrestricted</a>();
<a name="l00095"></a>00095
<a name="l00096"></a>00096 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1UnrestrictedSCF.html#fd8f565d31a74b031f03ebc660c401a6" 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="l00097"></a>00097
<a name="l00098"></a>00098 <span class="keywordtype">int</span> n_fock_matrices() <span class="keyword">const</span>;
<a name="l00102"></a>00102 <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_1UnrestrictedSCF.html#eebfb3222f1428bc5c1f29904d457c7b" title="Returns alpha (i==0) or beta (i==1) Fock matrix in AO basis (including XC contribution...">fock</a>(<span class="keywordtype">int</span> i);
<a name="l00105"></a>00105 <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_1UnrestrictedSCF.html#e3b4f87fa92b41652ddd1eb814b20cd1" title="Spin-unrestricted SCF methods do not define effective Fock matrix, thus this function...">effective_fock</a>();
<a name="l00106"></a>00106
<a name="l00110"></a>00110 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1UnrestrictedSCF.html#fe98903cee88c8c4dd487c9ab7bfe98d" title="Overload of Function::set_desired_value_accuracy().">set_desired_value_accuracy</a>(<span class="keywordtype">double</span> eps);
<a name="l00111"></a>00111
<a name="l00112"></a>00112 <span class="keyword">protected</span>:
<a name="l00113"></a>00113 <span class="comment">// these are temporary data, so they should not be checkpointed</span>
<a name="l00114"></a>00114 <a class="code" href="classsc_1_1Ref.html">Ref<TwoBodyInt></a> tbi_;
<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> densa_;
<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> densb_;
<a name="l00118"></a>00118 <a class="code" href="classsc_1_1RefSymmSCMatrix.html" title="The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization...">RefSymmSCMatrix</a> gmata_;
<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> gmatb_;
<a name="l00120"></a>00120 <a class="code" href="classsc_1_1RefSymmSCMatrix.html" title="The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization...">RefSymmSCMatrix</a> diff_densa_;
<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> diff_densb_;
<a name="l00122"></a>00122
<a name="l00123"></a>00123 <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>&);
<a name="l00124"></a>00124 <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>&, <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>&);
<a name="l00125"></a>00125
<a name="l00126"></a>00126 <span class="keywordtype">void</span> init_vector();
<a name="l00127"></a>00127 <span class="keywordtype">void</span> done_vector();
<a name="l00128"></a>00128 <span class="keywordtype">double</span> new_density();
<a name="l00129"></a>00129 <span class="keywordtype">void</span> reset_density();
<a name="l00130"></a>00130 <span class="keywordtype">double</span> scf_energy();
<a name="l00131"></a>00131 <a class="code" href="classsc_1_1Ref.html">Ref<SCExtrapData></a> extrap_data();
<a name="l00132"></a>00132
<a name="l00133"></a>00133 <span class="keywordtype">void</span> init_gradient();
<a name="l00134"></a>00134 <span class="keywordtype">void</span> done_gradient();
<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> lagrangian();
<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> gradient_density();
<a name="l00137"></a>00137
<a name="l00138"></a>00138 <span class="keywordtype">void</span> init_hessian();
<a name="l00139"></a>00139 <span class="keywordtype">void</span> done_hessian();
<a name="l00140"></a>00140
<a name="l00141"></a>00141 <span class="comment">// The Hartree-Fock derivatives</span>
<a name="l00142"></a>00142 <span class="keywordtype">void</span> two_body_deriv_hf(<span class="keywordtype">double</span>*grad,<span class="keywordtype">double</span> exchange_fraction);
<a name="l00143"></a>00143 };
<a name="l00144"></a>00144
<a name="l00145"></a>00145 }
<a name="l00146"></a>00146
<a name="l00147"></a>00147 <span class="preprocessor">#endif</span>
<a name="l00148"></a>00148 <span class="preprocessor"></span>
<a name="l00149"></a>00149 <span class="comment">// Local Variables:</span>
<a name="l00150"></a>00150 <span class="comment">// mode: c++</span>
<a name="l00151"></a>00151 <span class="comment">// c-file-style: "ETS"</span>
<a name="l00152"></a>00152 <span class="comment">// End:</span>
</pre></div></div>
<hr>
<address>
<small>
Generated at Wed Oct 14 14:12:11 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
>
1385
