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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&, double enuclear);
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
00099 virtual void savestate_iter(int);
00100
00101
00102 virtual void savestate_to_file(const std::string &filename);
00103 std::string previous_savestate_file_;
00104
00105
00106 signed char * init_pmax(double *);
00107
00108
00109
00110
00111 enum Access { Read, Write, Accum };
00112 RefSymmSCMatrix get_local_data(const RefSymmSCMatrix&, double*&, Access);
00113
00114
00115
00116
00117
00118 virtual void initial_vector(int needv=1);
00119
00120
00121
00122
00123 void init_mem(int);
00124
00125 void so_density(const RefSymmSCMatrix& d, double occ, int alp=1);
00126
00127
00128
00129 int *read_occ(const Ref<KeyVal> &, const char *name, int nirrep);
00130 public:
00131 SCF(StateIn&);
00191 SCF(const Ref<KeyVal>&);
00192 ~SCF();
00193
00194 void save_data_state(StateOut&);
00195
00196 RefSCMatrix oso_eigenvectors();
00197 RefDiagSCMatrix eigenvalues();
00198
00199 int spin_unrestricted();
00200
00201
00202 virtual int n_fock_matrices() const =0;
00203
00204
00205 virtual RefSymmSCMatrix fock(int) =0;
00206
00207
00208 virtual RefSymmSCMatrix effective_fock() =0;
00209
00210 virtual double one_body_energy();
00211 virtual void two_body_energy(double &ec, double &ex);
00212
00213 void symmetry_changed();
00214
00215 void obsolete();
00216
00217 void print(std::ostream&o=ExEnv::out0()) const;
00218
00219 protected:
00220
00221 RefSCMatrix oso_scf_vector_;
00222 RefSCMatrix oso_scf_vector_beta_;
00223 RefSymmSCMatrix hcore_;
00224
00225
00226
00227
00228
00229 virtual void set_occupations(const RefDiagSCMatrix&) =0;
00230
00231
00232
00233 virtual void init_vector() =0;
00234 virtual void done_vector() =0;
00235
00236
00237 virtual double new_density() =0;
00238
00239
00240 virtual void reset_density() =0;
00241
00242
00243 virtual double scf_energy() =0;
00244
00245
00246 virtual Ref<SCExtrapData> extrap_data() =0;
00247
00248
00249 virtual void ao_fock(double accuracy) =0;
00250
00251
00252
00253 virtual void init_gradient() =0;
00254 virtual void done_gradient() =0;
00255
00256 virtual RefSymmSCMatrix lagrangian() =0;
00257 virtual RefSymmSCMatrix gradient_density() =0;
00258 virtual void two_body_deriv(double*) =0;
00259
00260
00261
00262 virtual void init_hessian() =0;
00263 virtual void done_hessian() =0;
00264
00265 private:
00266
00267
00268 void svd_product_basis();
00269 };
00270
00271 }
00272
00273 #endif
00274
00275
00276
00277
00278