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00028 #ifndef _chemistry_qc_wfn_obwfn_h
00029 #define _chemistry_qc_wfn_obwfn_h
00030
00031 #ifdef __GNUC__
00032 #pragma interface
00033 #endif
00034
00035 #include <chemistry/qc/wfn/wfn.h>
00036
00037 namespace sc {
00038
00041 class OneBodyWavefunction: public Wavefunction {
00042 protected:
00043 ResultRefSymmSCMatrix density_;
00044 AccResultRefSCMatrix oso_eigenvectors_;
00045 AccResultRefDiagSCMatrix eigenvalues_;
00046 int nirrep_;
00047 int *nvecperirrep_;
00048 double *occupations_;
00049 double *alpha_occupations_;
00050 double *beta_occupations_;
00051
00052 void init_sym_info();
00053
00054
00055
00056
00057
00058 int form_occupations(int *&newocc, const int *oldocc);
00059
00060 public:
00061 OneBodyWavefunction(StateIn&);
00072 OneBodyWavefunction(const Ref<KeyVal>&);
00073 ~OneBodyWavefunction();
00074
00075 void save_data_state(StateOut&);
00076
00077 int nelectron();
00078
00080 RefSCMatrix so_to_mo();
00082 RefSCMatrix orthog_so_to_mo();
00084 RefSCMatrix mo_to_so();
00087 RefSCMatrix mo_to_orthog_so();
00088
00090 RefSCMatrix eigenvectors();
00092 virtual RefSCMatrix oso_eigenvectors() = 0;
00094 virtual RefDiagSCMatrix eigenvalues() = 0;
00097 virtual double occupation(int irrep, int vectornum) = 0;
00100 double occupation(int vectornum);
00101
00103 virtual int spin_unrestricted() = 0;
00104
00107 virtual double alpha_occupation(int irrep, int vectornum);
00110 virtual double beta_occupation(int irrep, int vectornum);
00113 double alpha_occupation(int vectornum);
00116 double beta_occupation(int vectornum);
00117
00118
00119 virtual RefSCMatrix oso_alpha_eigenvectors();
00120 virtual RefSCMatrix oso_beta_eigenvectors();
00121 virtual RefSCMatrix alpha_eigenvectors();
00122 virtual RefSCMatrix beta_eigenvectors();
00123 virtual RefDiagSCMatrix alpha_eigenvalues();
00124 virtual RefDiagSCMatrix beta_eigenvalues();
00125
00126 virtual RefDiagSCMatrix
00127 projected_eigenvalues(const Ref<OneBodyWavefunction>&, int alp=1);
00130 virtual RefSCMatrix projected_eigenvectors(const Ref<OneBodyWavefunction>&,
00131 int alp=1);
00134 virtual RefSCMatrix hcore_guess();
00138 virtual RefSCMatrix hcore_guess(RefDiagSCMatrix &val);
00139
00140 void symmetry_changed();
00141
00142 double orbital(const SCVector3& r, int iorb);
00143 double orbital_density(const SCVector3& r, int iorb, double* orbval = 0);
00144
00145 void print(std::ostream&o=ExEnv::out0()) const;
00146 };
00147
00148
00149
00150 class HCoreWfn: public OneBodyWavefunction {
00151 private:
00152 int nirrep_;
00153 int *docc_;
00154 int *socc_;
00155 int total_charge_;
00156 int user_occ_;
00157
00158 void fill_occ(const RefDiagSCMatrix &evals,
00159 int ndocc, int *docc, int nsocc = 0, int *socc = 0);
00160
00161 void compute();
00162
00163 public:
00164 HCoreWfn(StateIn&);
00165 HCoreWfn(const Ref<KeyVal>&);
00166 ~HCoreWfn();
00167
00168 void save_data_state(StateOut&);
00169
00170 double occupation(int irrep, int vectornum);
00171
00172 RefSCMatrix oso_eigenvectors();
00173 RefDiagSCMatrix eigenvalues();
00174 RefSymmSCMatrix density();
00175 int spin_polarized();
00176 int spin_unrestricted();
00177
00178 int value_implemented() const;
00179 };
00180
00181 }
00182
00183 #endif
00184
00185
00186
00187
00188