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00028 #ifndef _chemistry_qc_scf_uscf_h
00029 #define _chemistry_qc_scf_uscf_h
00030
00031 #ifdef __GNUC__
00032 #pragma interface
00033 #endif
00034
00035 #include <chemistry/qc/scf/scf.h>
00036
00037 namespace sc {
00038
00039
00040
00042 class UnrestrictedSCF: public SCF {
00043 protected:
00044 Ref<PointGroup> most_recent_pg_;
00045 int user_occupations_;
00046 int tnalpha_;
00047 int tnbeta_;
00048 int nirrep_;
00049 int *nalpha_;
00050 int *nbeta_;
00051 int *initial_nalpha_;
00052 int *initial_nbeta_;
00053
00054 AccResultRefSCMatrix oso_eigenvectors_beta_;
00055 AccResultRefDiagSCMatrix eigenvalues_beta_;
00056 ResultRefSymmSCMatrix focka_;
00057 ResultRefSymmSCMatrix fockb_;
00058
00059 protected:
00060 Ref<SCExtrapError> extrap_error();
00061
00062 double compute_vector(double&);
00063 void initial_vector(int needv=1);
00064
00065 public:
00066 UnrestrictedSCF(StateIn&);
00067 UnrestrictedSCF(const Ref<KeyVal>&);
00068 ~UnrestrictedSCF();
00069
00070 void save_data_state(StateOut&);
00071
00072 RefSCMatrix eigenvectors();
00073 RefDiagSCMatrix eigenvalues();
00074
00075 RefSCMatrix oso_alpha_eigenvectors();
00076 RefSCMatrix alpha_eigenvectors();
00077 RefDiagSCMatrix alpha_eigenvalues();
00078 RefSCMatrix oso_beta_eigenvectors();
00079 RefSCMatrix beta_eigenvectors();
00080 RefDiagSCMatrix beta_eigenvalues();
00081
00082 RefSymmSCMatrix alpha_density();
00083 RefSymmSCMatrix beta_density();
00084 RefSymmSCMatrix density();
00085
00086 void symmetry_changed();
00087
00088 double occupation(int, int);
00089 double alpha_occupation(int, int);
00090 double beta_occupation(int, int);
00091
00092
00093 int spin_polarized();
00094 int spin_unrestricted();
00095
00096 void print(std::ostream&o=ExEnv::out0()) const;
00097
00098 int n_fock_matrices() const;
00099 RefSymmSCMatrix fock(int);
00100 RefSymmSCMatrix effective_fock();
00101
00102 protected:
00103
00104 Ref<TwoBodyInt> tbi_;
00105
00106 RefSymmSCMatrix densa_;
00107 RefSymmSCMatrix densb_;
00108 RefSymmSCMatrix gmata_;
00109 RefSymmSCMatrix gmatb_;
00110 RefSymmSCMatrix diff_densa_;
00111 RefSymmSCMatrix diff_densb_;
00112
00113 void set_occupations(const RefDiagSCMatrix&);
00114 void set_occupations(const RefDiagSCMatrix&, const RefDiagSCMatrix&);
00115
00116 void init_vector();
00117 void done_vector();
00118 double new_density();
00119 void reset_density();
00120 double scf_energy();
00121 Ref<SCExtrapData> extrap_data();
00122
00123 void init_gradient();
00124 void done_gradient();
00125 RefSymmSCMatrix lagrangian();
00126 RefSymmSCMatrix gradient_density();
00127
00128 void init_hessian();
00129 void done_hessian();
00130
00131
00132 void two_body_deriv_hf(double*grad,double exchange_fraction);
00133 };
00134
00135 }
00136
00137 #endif
00138
00139
00140
00141
00142