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00028 #ifndef _chemistry_qc_intv3_obintv3_h
00029 #define _chemistry_qc_intv3_obintv3_h
00030
00031 #include <chemistry/qc/basis/obint.h>
00032 #include <chemistry/qc/intv3/int1e.h>
00033
00034 namespace sc {
00035
00036
00037
00041 class OneBodyIntV3 : public OneBodyInt {
00042 protected:
00043 Ref<Int1eV3> int1ev3_;
00044 typedef void (Int1eV3::*IntegralFunction)(int,int);
00045 IntegralFunction intfunc_;
00046 public:
00047 OneBodyIntV3(Integral*,
00048 const Ref<GaussianBasisSet>&, const Ref<GaussianBasisSet>&,
00049 IntegralFunction);
00050 ~OneBodyIntV3();
00051 void compute_shell(int,int);
00052 bool cloneable();
00053 Ref<OneBodyInt> clone();
00054 };
00055
00056 class PointChargeIntV3 : public OneBodyInt
00057 {
00058 protected:
00059 Ref<Int1eV3> int1ev3_;
00060 Ref<PointChargeData> data_;
00061 public:
00062 PointChargeIntV3(Integral*,
00063 const Ref<GaussianBasisSet>&,
00064 const Ref<GaussianBasisSet>&,
00065 const Ref<PointChargeData>&);
00066 ~PointChargeIntV3();
00067 void compute_shell(int,int);
00068 };
00069
00070 class EfieldDotVectorIntV3: public OneBodyInt
00071 {
00072 protected:
00073 Ref<Int1eV3> int1ev3_;
00074 Ref<EfieldDotVectorData> data_;
00075 public:
00076 EfieldDotVectorIntV3(Integral*,
00077 const Ref<GaussianBasisSet>&,
00078 const Ref<GaussianBasisSet>&,
00079 const Ref<EfieldDotVectorData>&);
00080 ~EfieldDotVectorIntV3();
00081 void compute_shell(int,int);
00082 };
00083
00084 class DipoleIntV3: public OneBodyInt
00085 {
00086 protected:
00087 Ref<Int1eV3> int1ev3_;
00088 Ref<DipoleData> data_;
00089 public:
00090 DipoleIntV3(Integral*,
00091 const Ref<GaussianBasisSet>&,
00092 const Ref<GaussianBasisSet>&,
00093 const Ref<DipoleData>&);
00094 ~DipoleIntV3();
00095 void compute_shell(int,int);
00096 };
00097
00098
00099
00103 class OneBodyDerivIntV3 : public OneBodyDerivInt {
00104 protected:
00105 Ref<Int1eV3> int1ev3_;
00106 typedef void (Int1eV3::*IntegralFunction)(int,int,int,int);
00107 IntegralFunction intfunc_;
00108 public:
00109 OneBodyDerivIntV3(Integral*,
00110 const Ref<GaussianBasisSet>&,
00111 const Ref<GaussianBasisSet>&,
00112 IntegralFunction);
00113 ~OneBodyDerivIntV3();
00114 void compute_shell(int,int,DerivCenters&);
00115 void compute_shell(int,int,int);
00116 };
00117
00118 }
00119
00120 #endif
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00125