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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
00044
00047 class SCF: public OneBodyWavefunction {
00048 protected:
00049 int need_vec_;
00050 int compute_guess_;
00051
00052 int keep_guess_wfn_;
00053 Ref<OneBodyWavefunction> guess_wfn_;
00054
00055 Ref<SelfConsistentExtrapolation> extrap_;
00056
00057 Ref<AccumH> accumdih_;
00058 Ref<AccumH> accumddh_;
00059
00060 int maxiter_;
00061 int dens_reset_freq_;
00062 int reset_occ_;
00063 int local_dens_;
00064 int storage_;
00065 int print_all_evals_;
00066 int print_occ_evals_;
00067
00068 double level_shift_;
00069
00070 Ref<MessageGrp> scf_grp_;
00071 Ref<ThreadGrp> threadgrp_;
00072 int local_;
00073
00074 Ref<TwoBodyInt>* tbis_;
00075 virtual void init_threads();
00076 virtual void done_threads();
00077
00078
00079 virtual void compute();
00080
00081
00082 virtual double compute_vector(double&);
00083
00084
00085 virtual Ref<SCExtrapError> extrap_error();
00086
00087
00088 virtual void compute_gradient(const RefSCVector&);
00089
00090
00091 virtual void compute_hessian(const RefSymmSCMatrix&);
00092
00093
00094 signed char * init_pmax(double *);
00095
00096
00097
00098
00099 enum Access { Read, Write, Accum };
00100 RefSymmSCMatrix get_local_data(const RefSymmSCMatrix&, double*&, Access);
00101
00102
00103
00104
00105
00106 virtual void initial_vector(int needv=1);
00107
00108
00109
00110
00111 void init_mem(int);
00112
00113 void so_density(const RefSymmSCMatrix& d, double occ, int alp=1);
00114
00115
00116
00117 int *read_occ(const Ref<KeyVal> &, const char *name, int nirrep);
00118 public:
00119 SCF(StateIn&);
00163 SCF(const Ref<KeyVal>&);
00164 ~SCF();
00165
00166 void save_data_state(StateOut&);
00167
00168 RefSCMatrix oso_eigenvectors();
00169 RefDiagSCMatrix eigenvalues();
00170
00171 int spin_unrestricted();
00172
00173
00174 virtual int n_fock_matrices() const =0;
00175
00176
00177 virtual RefSymmSCMatrix fock(int) =0;
00178
00179
00180 virtual RefSymmSCMatrix effective_fock() =0;
00181
00182 virtual double one_body_energy();
00183 virtual void two_body_energy(double &ec, double &ex);
00184
00185 void symmetry_changed();
00186
00187 void print(std::ostream&o=ExEnv::out()) const;
00188
00189 protected:
00190
00191 RefSCMatrix oso_scf_vector_;
00192 RefSCMatrix oso_scf_vector_beta_;
00193 RefSymmSCMatrix hcore_;
00194
00195
00196
00197
00198
00199 virtual void set_occupations(const RefDiagSCMatrix&) =0;
00200
00201
00202
00203 virtual void init_vector() =0;
00204 virtual void done_vector() =0;
00205
00206
00207 virtual double new_density() =0;
00208
00209
00210 virtual void reset_density() =0;
00211
00212
00213 virtual double scf_energy() =0;
00214
00215
00216 virtual Ref<SCExtrapData> extrap_data() =0;
00217
00218
00219 virtual void ao_fock(double accuracy) =0;
00220
00221
00222
00223 virtual void init_gradient() =0;
00224 virtual void done_gradient() =0;
00225
00226 virtual RefSymmSCMatrix lagrangian() =0;
00227 virtual RefSymmSCMatrix gradient_density() =0;
00228 virtual void two_body_deriv(double*) =0;
00229
00230
00231
00232 virtual void init_hessian() =0;
00233 virtual void done_hessian() =0;
00234 };
00235
00236
00237 #endif
00238
00239
00240
00241
00242