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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 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_;
00079 virtual void init_threads();
00080 virtual void done_threads();
00081
00082
00083 virtual void compute();
00084
00085
00086 virtual double compute_vector(double&);
00087
00088
00089 virtual Ref<SCExtrapError> extrap_error();
00090
00091
00092 virtual void compute_gradient(const RefSCVector&);
00093
00094
00095 virtual void compute_hessian(const RefSymmSCMatrix&);
00096
00097
00098 signed char * init_pmax(double *);
00099
00100
00101
00102
00103 enum Access { Read, Write, Accum };
00104 RefSymmSCMatrix get_local_data(const RefSymmSCMatrix&, double*&, Access);
00105
00106
00107
00108
00109
00110 virtual void initial_vector(int needv=1);
00111
00112
00113
00114
00115 void init_mem(int);
00116
00117 void so_density(const RefSymmSCMatrix& d, double occ, int alp=1);
00118
00119
00120
00121 int *read_occ(const Ref<KeyVal> &, const char *name, int nirrep);
00122 public:
00123 SCF(StateIn&);
00176 SCF(const Ref<KeyVal>&);
00177 ~SCF();
00178
00179 void save_data_state(StateOut&);
00180
00181 RefSCMatrix oso_eigenvectors();
00182 RefDiagSCMatrix eigenvalues();
00183
00184 int spin_unrestricted();
00185
00186
00187 virtual int n_fock_matrices() const =0;
00188
00189
00190 virtual RefSymmSCMatrix fock(int) =0;
00191
00192
00193 virtual RefSymmSCMatrix effective_fock() =0;
00194
00195 virtual double one_body_energy();
00196 virtual void two_body_energy(double &ec, double &ex);
00197
00198 void symmetry_changed();
00199
00200 void obsolete();
00201
00202 void print(std::ostream&o=ExEnv::out0()) const;
00203
00204 protected:
00205
00206 RefSCMatrix oso_scf_vector_;
00207 RefSCMatrix oso_scf_vector_beta_;
00208 RefSymmSCMatrix hcore_;
00209
00210
00211
00212
00213
00214 virtual void set_occupations(const RefDiagSCMatrix&) =0;
00215
00216
00217
00218 virtual void init_vector() =0;
00219 virtual void done_vector() =0;
00220
00221
00222 virtual double new_density() =0;
00223
00224
00225 virtual void reset_density() =0;
00226
00227
00228 virtual double scf_energy() =0;
00229
00230
00231 virtual Ref<SCExtrapData> extrap_data() =0;
00232
00233
00234 virtual void ao_fock(double accuracy) =0;
00235
00236
00237
00238 virtual void init_gradient() =0;
00239 virtual void done_gradient() =0;
00240
00241 virtual RefSymmSCMatrix lagrangian() =0;
00242 virtual RefSymmSCMatrix gradient_density() =0;
00243 virtual void two_body_deriv(double*) =0;
00244
00245
00246
00247 virtual void init_hessian() =0;
00248 virtual void done_hessian() =0;
00249 };
00250
00251 }
00252
00253 #endif
00254
00255
00256
00257
00258