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<hr><h1>scf.h</h1><div class="fragment"><pre>00001 <font class="comment">//</font>
00002 <font class="comment">// scf.h --- definition of the SCF abstract base 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_scf_h</font>
00029 <font class="preprocessor"></font><font class="preprocessor">#define _chemistry_qc_scf_scf_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 <util/group/thread.h></font>
00036
00037 <font class="preprocessor">#include <math/optimize/scextrap.h></font>
00038
00039 <font class="preprocessor">#include <chemistry/qc/basis/tbint.h></font>
00040 <font class="preprocessor">#include <chemistry/qc/wfn/accum.h></font>
00041 <font class="preprocessor">#include <chemistry/qc/wfn/obwfn.h></font>
00042
00043 <font class="keyword">namespace </font>sc {
00044
00045 <font class="comment">// //////////////////////////////////////////////////////////////////////////</font>
00046
<a name="l00049"></a><a class="code" href="class_sc__SCF.html">00049</a> <font class="keyword">class </font>SCF: <font class="keyword">public</font> OneBodyWavefunction {
00050 <font class="keyword">protected</font>:
00051 <font class="keywordtype">int</font> need_vec_;
00052 <font class="keywordtype">int</font> compute_guess_;
00053
00054 <font class="keywordtype">int</font> keep_guess_wfn_;
00055 Ref<OneBodyWavefunction> guess_wfn_;
00056
00057 <font class="keywordtype">int</font> always_use_guess_wfn_;
00058
00059 Ref<SelfConsistentExtrapolation> extrap_;
00060
00061 Ref<AccumH> accumdih_;
00062 Ref<AccumH> accumddh_;
00063
00064 <font class="keywordtype">int</font> maxiter_;
00065 <font class="keywordtype">int</font> dens_reset_freq_;
00066 <font class="keywordtype">int</font> reset_occ_;
00067 <font class="keywordtype">int</font> local_dens_;
00068 size_t storage_;
00069 <font class="keywordtype">int</font> print_all_evals_;
00070 <font class="keywordtype">int</font> print_occ_evals_;
00071
00072 <font class="keywordtype">double</font> level_shift_;
00073
00074 Ref<MessageGrp> scf_grp_;
00075 Ref<ThreadGrp> threadgrp_;
00076 <font class="keywordtype">int</font> local_;
00077
00078 Ref<TwoBodyInt>* tbis_; <font class="comment">// a two body integral evaluator for each thread</font>
00079 <font class="keyword">virtual</font> <font class="keywordtype">void</font> init_threads();
00080 <font class="keyword">virtual</font> <font class="keywordtype">void</font> done_threads();
00081
00082 <font class="comment">// implement the Compute::compute() function</font>
00083 <font class="keyword">virtual</font> <font class="keywordtype">void</font> <a class="code" href="class_sc__SCF.html#b2">compute</a>();
00084
00085 <font class="comment">// calculate the scf vector, returning the accuracy</font>
00086 <font class="keyword">virtual</font> <font class="keywordtype">double</font> compute_vector(<font class="keywordtype">double</font>&);
00087
00088 <font class="comment">// return the DIIS error matrices</font>
00089 <font class="keyword">virtual</font> Ref<SCExtrapError> extrap_error();
00090
00091 <font class="comment">// calculate the scf gradient</font>
00092 <font class="keyword">virtual</font> <font class="keywordtype">void</font> compute_gradient(<font class="keyword">const</font> RefSCVector&);
00093
00094 <font class="comment">// calculate the scf hessian</font>
00095 <font class="keyword">virtual</font> <font class="keywordtype">void</font> compute_hessian(<font class="keyword">const</font> RefSymmSCMatrix&);
00096
00097 <font class="comment">// returns the log of the max density element in each shell block</font>
00098 <font class="keywordtype">signed</font> <font class="keywordtype">char</font> * init_pmax(<font class="keywordtype">double</font> *);
00099
00100 <font class="comment">// given a matrix, this will convert the matrix to a local matrix if</font>
00101 <font class="comment">// it isn't one already, and return that local matrix. it will also</font>
00102 <font class="comment">// set the double* to point to the local matrix's data.</font>
00103 <font class="keyword">enum</font> Access { Read, Write, Accum };
00104 RefSymmSCMatrix get_local_data(<font class="keyword">const</font> RefSymmSCMatrix&, <font class="keywordtype">double</font>*&, Access);
00105
00106 <font class="comment">// create the initial scf vector. either use the eigenvectors in</font>
00107 <font class="comment">// guess_wfn_, or use a core Hamiltonian guess. Call this with needv</font>
00108 <font class="comment">// equal to 0 if you expect to call it twice with the same geometry</font>
00109 <font class="comment">// (eg. when calling from both set_occupations() and init_vector()).</font>
00110 <font class="keyword">virtual</font> <font class="keywordtype">void</font> initial_vector(<font class="keywordtype">int</font> needv=1);
00111
00112 <font class="comment">// given the total number of density and fock matrices, figure out</font>
00113 <font class="comment">// how much memory that will require and then set the local_dens_</font>
00114 <font class="comment">// variable accordingly</font>
00115 <font class="keywordtype">void</font> init_mem(<font class="keywordtype">int</font>);
00116
00117 <font class="keywordtype">void</font> so_density(<font class="keyword">const</font> RefSymmSCMatrix& d, <font class="keywordtype">double</font> occ, <font class="keywordtype">int</font> alp=1);
00118
00119 <font class="comment">// Returns a new'ed allocation vector if it is in the input,</font>
00120 <font class="comment">// otherwise null.</font>
00121 <font class="keywordtype">int</font> *read_occ(<font class="keyword">const</font> Ref<KeyVal> &, <font class="keyword">const</font> <font class="keywordtype">char</font> *name, <font class="keywordtype">int</font> nirrep);
00122 <font class="keyword">public</font>:
00123 <a class="code" href="class_sc__SCF.html#a1">SCF</a>(StateIn&);
00176 <a class="code" href="class_sc__SCF.html#a1">SCF</a>(<font class="keyword">const</font> Ref<KeyVal>&);
00177 ~SCF();
00178
00179 <font class="keywordtype">void</font> <a class="code" href="class_sc__SCF.html#a3">save_data_state</a>(StateOut&);
00180
00181 RefSCMatrix <a class="code" href="class_sc__SCF.html#a4">oso_eigenvectors</a>();
00182 RefDiagSCMatrix <a class="code" href="class_sc__SCF.html#a5">eigenvalues</a>();
00183
00184 <font class="keywordtype">int</font> <a class="code" href="class_sc__SCF.html#a6">spin_unrestricted</a>(); <font class="comment">// return 0</font>
00185
00186 <font class="comment">// return the number of AO Fock matrices needed</font>
00187 <font class="keyword">virtual</font> <font class="keywordtype">int</font> n_fock_matrices() <font class="keyword">const</font> =0;
00188
00189 <font class="comment">// returns the n'th AO Fock matrix</font>
00190 <font class="keyword">virtual</font> RefSymmSCMatrix fock(<font class="keywordtype">int</font>) =0;
00191
00192 <font class="comment">// return the effective MO fock matrix</font>
00193 <font class="keyword">virtual</font> RefSymmSCMatrix effective_fock() =0;
00194
00195 <font class="keyword">virtual</font> <font class="keywordtype">double</font> one_body_energy();
00196 <font class="keyword">virtual</font> <font class="keywordtype">void</font> two_body_energy(<font class="keywordtype">double</font> &ec, <font class="keywordtype">double</font> &ex);
00197
00198 <font class="keywordtype">void</font> <a class="code" href="class_sc__SCF.html#a12">symmetry_changed</a>();
00199
00200 <font class="keywordtype">void</font> <a class="code" href="class_sc__SCF.html#a13">obsolete</a>();
00201
00202 <font class="keywordtype">void</font> <a class="code" href="class_sc__SCF.html#a14">print</a>(std::ostream&o=ExEnv::out0()) <font class="keyword">const</font>;
00203
00204 <font class="keyword">protected</font>:
00205 <font class="comment">// the following are scratch and are not checkpointed</font>
00206 RefSCMatrix oso_scf_vector_;
00207 RefSCMatrix oso_scf_vector_beta_; <font class="comment">// only used if !spin_restricted</font>
00208 RefSymmSCMatrix hcore_;
00209
00210 <font class="comment">// //////////////////////////////////////////////////////////////////////</font>
00211 <font class="comment">// pure virtual member functions follow</font>
00212
00213 <font class="comment">// tries to automagically guess the MO occupations</font>
00214 <font class="keyword">virtual</font> <font class="keywordtype">void</font> set_occupations(<font class="keyword">const</font> RefDiagSCMatrix&) =0;
00215
00216 <font class="comment">// //////////////////////////////////////////////////////////////////////</font>
00217 <font class="comment">// do setup for SCF calculation</font>
00218 <font class="keyword">virtual</font> <font class="keywordtype">void</font> init_vector() =0;
00219 <font class="keyword">virtual</font> <font class="keywordtype">void</font> done_vector() =0;
00220
00221 <font class="comment">// calculate new density matrices, returns the rms density difference</font>
00222 <font class="keyword">virtual</font> <font class="keywordtype">double</font> new_density() =0;
00223
00224 <font class="comment">// reset density diff matrix and zero out delta G matrix</font>
00225 <font class="keyword">virtual</font> <font class="keywordtype">void</font> reset_density() =0;
00226
00227 <font class="comment">// return the scf electronic energy</font>
00228 <font class="keyword">virtual</font> <font class="keywordtype">double</font> scf_energy() =0;
00229
00230 <font class="comment">// return the DIIS data matrices</font>
00231 <font class="keyword">virtual</font> Ref<SCExtrapData> extrap_data() =0;
00232
00233 <font class="comment">// form the AO basis fock matrices</font>
00234 <font class="keyword">virtual</font> <font class="keywordtype">void</font> ao_fock(<font class="keywordtype">double</font> accuracy) =0;
00235
00236 <font class="comment">// //////////////////////////////////////////////////////////////////////</font>
00237 <font class="comment">// do setup for gradient calculation</font>
00238 <font class="keyword">virtual</font> <font class="keywordtype">void</font> init_gradient() =0;
00239 <font class="keyword">virtual</font> <font class="keywordtype">void</font> done_gradient() =0;
00240
00241 <font class="keyword">virtual</font> RefSymmSCMatrix lagrangian() =0;
00242 <font class="keyword">virtual</font> RefSymmSCMatrix gradient_density() =0;
00243 <font class="keyword">virtual</font> <font class="keywordtype">void</font> two_body_deriv(<font class="keywordtype">double</font>*) =0;
00244
00245 <font class="comment">// //////////////////////////////////////////////////////////////////////</font>
00246 <font class="comment">// do setup for hessian calculation</font>
00247 <font class="keyword">virtual</font> <font class="keywordtype">void</font> init_hessian() =0;
00248 <font class="keyword">virtual</font> <font class="keywordtype">void</font> done_hessian() =0;
00249 };
00250
00251 }
00252
00253 <font class="preprocessor">#endif</font>
00254 <font class="preprocessor"></font>
00255 <font class="comment">// Local Variables:</font>
00256 <font class="comment">// mode: c++</font>
00257 <font class="comment">// c-file-style: "ETS"</font>
00258 <font class="comment">// End:</font>
</div></pre><hr>
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