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scf.h

00001 // 00002 // scf.h --- definition of the SCF abstract base class 00003 // 00004 // Copyright (C) 1996 Limit Point Systems, Inc. 00005 // 00006 // Author: Edward Seidl <seidl@janed.com> 00007 // Maintainer: LPS 00008 // 00009 // This file is part of the SC Toolkit. 00010 // 00011 // The SC Toolkit is free software; you can redistribute it and/or modify 00012 // it under the terms of the GNU Library General Public License as published by 00013 // the Free Software Foundation; either version 2, or (at your option) 00014 // any later version. 00015 // 00016 // The SC Toolkit is distributed in the hope that it will be useful, 00017 // but WITHOUT ANY WARRANTY; without even the implied warranty of 00018 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 00019 // GNU Library General Public License for more details. 00020 // 00021 // You should have received a copy of the GNU Library General Public License 00022 // along with the SC Toolkit; see the file COPYING.LIB. If not, write to 00023 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA. 00024 // 00025 // The U.S. Government is granted a limited license as per AL 91-7. 00026 // 00027 00028 #ifndef _chemistry_qc_scf_scf_h 00029 #define _chemistry_qc_scf_scf_h 00030 00031 #ifdef __GNUC__ 00032 #pragma interface 00033 #endif 00034 00035 #include <util/group/thread.h> 00036 00037 #include <math/optimize/scextrap.h> 00038 00039 #include <chemistry/qc/basis/tbint.h> 00040 #include <chemistry/qc/wfn/accum.h> 00041 #include <chemistry/qc/wfn/obwfn.h> 00042 00043 namespace sc { 00044 00045 // ////////////////////////////////////////////////////////////////////////// 00046 00049 class SCF: public OneBodyWavefunction { 00050 protected: 00051 int need_vec_; 00052 int compute_guess_; 00053 00054 int keep_guess_wfn_; 00055 Ref<OneBodyWavefunction> guess_wfn_; 00056 00057 int always_use_guess_wfn_; 00058 00059 Ref<SelfConsistentExtrapolation> extrap_; 00060 00061 Ref<AccumH> accumdih_; 00062 Ref<AccumH> accumddh_; 00063 00064 int maxiter_; 00065 int dens_reset_freq_; 00066 int reset_occ_; 00067 int local_dens_; 00068 size_t storage_; 00069 int print_all_evals_; 00070 int print_occ_evals_; 00071 00072 double level_shift_; 00073 00074 Ref<MessageGrp> scf_grp_; 00075 Ref<ThreadGrp> threadgrp_; 00076 int local_; 00077 00078 Ref<TwoBodyInt>* tbis_; // a two body integral evaluator for each thread 00079 virtual void init_threads(); 00080 virtual void done_threads(); 00081 00082 // implement the Compute::compute() function 00083 virtual void compute(); 00084 00085 // calculate the scf vector, returning the accuracy 00086 virtual double compute_vector(double&); 00087 00088 // return the DIIS error matrices 00089 virtual Ref<SCExtrapError> extrap_error(); 00090 00091 // calculate the scf gradient 00092 virtual void compute_gradient(const RefSCVector&); 00093 00094 // calculate the scf hessian 00095 virtual void compute_hessian(const RefSymmSCMatrix&); 00096 00097 // saves state and restart information after every checkpoint_freq() 00098 // SCF iteration 00099 virtual void savestate_iter(int); 00100 00101 // returns the log of the max density element in each shell block 00102 signed char * init_pmax(double *); 00103 00104 // given a matrix, this will convert the matrix to a local matrix if 00105 // it isn't one already, and return that local matrix. it will also 00106 // set the double* to point to the local matrix's data. 00107 enum Access { Read, Write, Accum }; 00108 RefSymmSCMatrix get_local_data(const RefSymmSCMatrix&, double*&, Access); 00109 00110 // create the initial scf vector. either use the eigenvectors in 00111 // guess_wfn_, or use a core Hamiltonian guess. Call this with needv 00112 // equal to 0 if you expect to call it twice with the same geometry 00113 // (eg. when calling from both set_occupations() and init_vector()). 00114 virtual void initial_vector(int needv=1); 00115 00116 // given the total number of density and fock matrices, figure out 00117 // how much memory that will require and then set the local_dens_ 00118 // variable accordingly 00119 void init_mem(int); 00120 00121 void so_density(const RefSymmSCMatrix& d, double occ, int alp=1); 00122 00123 // Returns a new'ed allocation vector if it is in the input, 00124 // otherwise null. 00125 int *read_occ(const Ref<KeyVal> &, const char *name, int nirrep); 00126 public: 00127 SCF(StateIn&); 00180 SCF(const Ref<KeyVal>&); 00181 ~SCF(); 00182 00183 void save_data_state(StateOut&); 00184 00185 RefSCMatrix oso_eigenvectors(); 00186 RefDiagSCMatrix eigenvalues(); 00187 00188 int spin_unrestricted(); // return 0 00189 00190 // return the number of AO Fock matrices needed 00191 virtual int n_fock_matrices() const =0; 00192 00193 // returns the n'th AO Fock matrix 00194 virtual RefSymmSCMatrix fock(int) =0; 00195 00196 // return the effective MO fock matrix 00197 virtual RefSymmSCMatrix effective_fock() =0; 00198 00199 virtual double one_body_energy(); 00200 virtual void two_body_energy(double &ec, double &ex); 00201 00202 void symmetry_changed(); 00203 00204 void obsolete(); 00205 00206 void print(std::ostream&o=ExEnv::out0()) const; 00207 00208 protected: 00209 // the following are scratch and are not checkpointed 00210 RefSCMatrix oso_scf_vector_; 00211 RefSCMatrix oso_scf_vector_beta_; // only used if !spin_restricted 00212 RefSymmSCMatrix hcore_; 00213 00214 // ////////////////////////////////////////////////////////////////////// 00215 // pure virtual member functions follow 00216 00217 // tries to automagically guess the MO occupations 00218 virtual void set_occupations(const RefDiagSCMatrix&) =0; 00219 00220 // ////////////////////////////////////////////////////////////////////// 00221 // do setup for SCF calculation 00222 virtual void init_vector() =0; 00223 virtual void done_vector() =0; 00224 00225 // calculate new density matrices, returns the rms density difference 00226 virtual double new_density() =0; 00227 00228 // reset density diff matrix and zero out delta G matrix 00229 virtual void reset_density() =0; 00230 00231 // return the scf electronic energy 00232 virtual double scf_energy() =0; 00233 00234 // return the DIIS data matrices 00235 virtual Ref<SCExtrapData> extrap_data() =0; 00236 00237 // form the AO basis fock matrices 00238 virtual void ao_fock(double accuracy) =0; 00239 00240 // ////////////////////////////////////////////////////////////////////// 00241 // do setup for gradient calculation 00242 virtual void init_gradient() =0; 00243 virtual void done_gradient() =0; 00244 00245 virtual RefSymmSCMatrix lagrangian() =0; 00246 virtual RefSymmSCMatrix gradient_density() =0; 00247 virtual void two_body_deriv(double*) =0; 00248 00249 // ////////////////////////////////////////////////////////////////////// 00250 // do setup for hessian calculation 00251 virtual void init_hessian() =0; 00252 virtual void done_hessian() =0; 00253 }; 00254 00255 } 00256 00257 #endif 00258 00259 // Local Variables: 00260 // mode: c++ 00261 // c-file-style: "ETS" 00262 // End:

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