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00028 #ifndef _chemistry_qc_scf_ossscf_h
00029 #define _chemistry_qc_scf_ossscf_h
00030
00031 #ifdef __GNUC__
00032 #pragma interface
00033 #endif
00034
00035 #include <chemistry/qc/scf/scf.h>
00036
00037
00038
00039 class OSSSCF: public SCF {
00040 protected:
00041 int user_occupations_;
00042 int tndocc_;
00043 int nirrep_;
00044 int *ndocc_;
00045 int osa_;
00046 int osb_;
00047
00048 ResultRefSymmSCMatrix cl_fock_;
00049 ResultRefSymmSCMatrix op_focka_;
00050 ResultRefSymmSCMatrix op_fockb_;
00051
00052 public:
00053 OSSSCF(StateIn&);
00054 OSSSCF(const Ref<KeyVal>&);
00055 ~OSSSCF();
00056
00057 void save_data_state(StateOut&);
00058
00059 void print(std::ostream&o=ExEnv::out()) const;
00060
00061 double occupation(int ir, int vectornum);
00062 double alpha_occupation(int irrep, int vectornum);
00063 double beta_occupation(int irrep, int vectornum);
00064
00065 int n_fock_matrices() const;
00066 RefSymmSCMatrix fock(int);
00067 RefSymmSCMatrix effective_fock();
00068 RefSymmSCMatrix density();
00069 RefSymmSCMatrix alpha_density();
00070 RefSymmSCMatrix beta_density();
00071
00072 void symmetry_changed();
00073
00074 int spin_polarized();
00075
00076 protected:
00077
00078 RefSymmSCMatrix cl_dens_;
00079 RefSymmSCMatrix cl_dens_diff_;
00080 RefSymmSCMatrix cl_gmat_;
00081 RefSymmSCMatrix op_densa_;
00082 RefSymmSCMatrix op_densa_diff_;
00083 RefSymmSCMatrix op_gmata_;
00084 RefSymmSCMatrix op_densb_;
00085 RefSymmSCMatrix op_densb_diff_;
00086 RefSymmSCMatrix op_gmatb_;
00087
00088 RefSymmSCMatrix cl_hcore_;
00089
00090 void set_occupations(const RefDiagSCMatrix& evals);
00091
00092
00093 void init_vector();
00094 void done_vector();
00095 void reset_density();
00096 double new_density();
00097 double scf_energy();
00098
00099 Ref<SCExtrapData> extrap_data();
00100
00101
00102 void init_gradient();
00103 void done_gradient();
00104
00105 RefSymmSCMatrix lagrangian();
00106 RefSymmSCMatrix gradient_density();
00107
00108
00109 void init_hessian();
00110 void done_hessian();
00111 };
00112
00113 #endif
00114
00115
00116
00117
00118