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00028 #ifndef _chemistry_qc_basis_sobasis_h
00029 #define _chemistry_qc_basis_sobasis_h
00030
00031 #ifdef __GNUC__
00032 #pragma interface
00033 #endif
00034
00035 #include <chemistry/qc/basis/basis.h>
00036
00037 namespace sc {
00038
00041 class SOTransformFunction {
00042 public:
00044 double coef;
00046 int aofunc;
00048 int sofunc;
00050 int irrep;
00051 };
00052
00056 class SOTransformShell {
00057 public:
00059 int aoshell;
00061 int nfunc;
00063 SOTransformFunction *func;
00064 SOTransformShell();
00065 ~SOTransformShell();
00067 void add_func(int irrep, double coef, int aofunc, int sofunc);
00068 };
00069
00073 class SOTransform {
00074 public:
00075 int naoshell_allocated;
00077 int naoshell;
00079 SOTransformShell *aoshell;
00080 SOTransform();
00081 ~SOTransform();
00082 void set_naoshell(int n);
00084 void add_transform(int aoshell, int irrep,
00085 double coef, int aofunc, int sofunc);
00086 };
00087
00090 class SOBasis : public RefCount {
00091 protected:
00092 Ref<GaussianBasisSet> basis_;
00093 int nshell_;
00094 int nirrep_;
00095 int *ncomp_;
00096 int **nfunc_;
00097 int *naofunc_;
00098 int **funcoff_;
00099
00100 int *nfunc_in_irrep_;
00101 int *func_;
00102 int *irrep_;
00103 int *func_within_irrep_;
00104
00105 SOTransform *trans_;
00106
00107 public:
00109 SOBasis(const Ref<GaussianBasisSet> &, const Ref<Integral>&);
00110 ~SOBasis();
00111
00113 int nshell() const { return nshell_; }
00115 int nirrep() const { return nirrep_; }
00116 int ncomponent(int iirrep) const { return ncomp_[iirrep]; }
00118 int nfunction_in_irrep(int irrep) const { return nfunc_in_irrep_[irrep]; }
00120 int function_offset_for_irrep(int irrep) const;
00122 int nfunction(int ishell) const;
00125 int naofunction(int ishell) const { return naofunc_[ishell]; }
00127 int nfunction(int ishell, int iirrep) const;
00130 int max_nfunction_in_shell() const;
00134 int function_offset_within_shell(int ishell, int iirrep) const;
00135
00138 int function(int ishell);
00139
00141 int irrep(int ishell, int ifunc) const;
00143 int function_within_irrep(int ishell, int ifunc) const;
00144
00146 const SOTransform &trans(int i) const { return trans_[i]; }
00147
00148 void print(std::ostream &o=ExEnv::out0()) const;
00149 };
00150
00151
00152 inline int
00153 SOBasis::function(int ishell)
00154 {
00155 return func_[ishell];
00156 }
00157
00158 inline int
00159 SOBasis::irrep(int ishell, int ifunc) const
00160 {
00161 return irrep_[func_[ishell]+ifunc];
00162 }
00163
00164 inline int
00165 SOBasis::function_offset_for_irrep(int irrep) const
00166 {
00167 int r = 0;
00168 for (int i=0; i<irrep; i++) {
00169 r += nfunc_in_irrep_[i];
00170 }
00171 return r;
00172 }
00173
00174 inline int
00175 SOBasis::function_within_irrep(int ishell, int ifunc) const
00176 {
00177 return func_within_irrep_[func_[ishell]+ifunc];
00178 }
00179
00180 inline int
00181 SOBasis::nfunction(int ishell, int iirrep) const
00182 {
00183 return nfunc_[ishell][iirrep];
00184 }
00185
00186 inline int
00187 SOBasis::function_offset_within_shell(int ishell, int iirrep) const
00188 {
00189 return funcoff_[ishell][iirrep];
00190 }
00191
00192 }
00193
00194 #endif
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