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00028 #ifndef _chemistry_qc_basis_sointegral_h
00029 #define _chemistry_qc_basis_sointegral_h
00030
00031 #ifdef __GNUC__
00032 #pragma interface
00033 #endif
00034
00035 #include <chemistry/qc/basis/integral.h>
00036 #include <chemistry/qc/basis/tbint.h>
00037 #include <chemistry/qc/basis/sobasis.h>
00038
00039 namespace sc {
00040
00041 class OneBodySOInt : public RefCount {
00042 protected:
00043 Ref<OneBodyInt> ob_;
00044
00045 Ref<SOBasis> b1_;
00046 Ref<SOBasis> b2_;
00047
00048 double *buffer_;
00049
00050 int only_totally_symmetric_;
00051 public:
00052 OneBodySOInt(const Ref<OneBodyInt> &);
00053 virtual ~OneBodySOInt();
00054
00055 Ref<SOBasis> basis() const;
00056 Ref<SOBasis> basis1() const;
00057 Ref<SOBasis> basis2() const;
00058
00059 const double * buffer() const { return buffer_; }
00060
00061 virtual void compute_shell(int,int);
00062
00063
00064
00065
00066 virtual void reinitialize();
00067
00068 int only_totally_symmetric() const { return only_totally_symmetric_; }
00069 void set_only_totally_symmetric(int i) { only_totally_symmetric_ = i; }
00070 };
00071
00072
00073
00074 class TwoBodySOInt : public RefCount {
00075 protected:
00076 Ref<TwoBodyInt> tb_;
00077
00078 Ref<SOBasis> b1_;
00079 Ref<SOBasis> b2_;
00080 Ref<SOBasis> b3_;
00081 Ref<SOBasis> b4_;
00082
00083 double *buffer_;
00084
00085 int redundant_;
00086 int only_totally_symmetric_;
00087 public:
00088 TwoBodySOInt(const Ref<TwoBodyInt> &);
00089 virtual ~TwoBodySOInt();
00090
00091 Ref<SOBasis> basis() const;
00092 Ref<SOBasis> basis1() const;
00093 Ref<SOBasis> basis2() const;
00094 Ref<SOBasis> basis3() const;
00095 Ref<SOBasis> basis4() const;
00096
00097 const double * buffer() const { return buffer_; }
00098
00099 virtual void compute_shell(int,int,int,int);
00100
00101
00102
00103
00104
00105
00106 int redundant() const { return redundant_; }
00107
00108
00109
00110 int only_totally_symmetric() const { return only_totally_symmetric_; }
00111 void set_only_totally_symmetric(int i) { only_totally_symmetric_ = i; }
00112 };
00113
00114 }
00115
00116 #endif
00117
00118
00119
00120
00121