00001
00002
00003
00004
00005
00006
00007
00008
00009
00010
00011
00012
00013
00014
00015
00016
00017
00018
00019
00020
00021
00022
00023
00024
00025
00026
00027
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 };
00053
00054 class PointChargeIntV3 : public OneBodyInt
00055 {
00056 protected:
00057 Ref<Int1eV3> int1ev3_;
00058 Ref<PointChargeData> data_;
00059 public:
00060 PointChargeIntV3(Integral*,
00061 const Ref<GaussianBasisSet>&,
00062 const Ref<GaussianBasisSet>&,
00063 const Ref<PointChargeData>&);
00064 ~PointChargeIntV3();
00065 void compute_shell(int,int);
00066 };
00067
00068 class EfieldDotVectorIntV3: public OneBodyInt
00069 {
00070 protected:
00071 Ref<Int1eV3> int1ev3_;
00072 Ref<EfieldDotVectorData> data_;
00073 public:
00074 EfieldDotVectorIntV3(Integral*,
00075 const Ref<GaussianBasisSet>&,
00076 const Ref<GaussianBasisSet>&,
00077 const Ref<EfieldDotVectorData>&);
00078 ~EfieldDotVectorIntV3();
00079 void compute_shell(int,int);
00080 };
00081
00082 class DipoleIntV3: public OneBodyInt
00083 {
00084 protected:
00085 Ref<Int1eV3> int1ev3_;
00086 Ref<DipoleData> data_;
00087 public:
00088 DipoleIntV3(Integral*,
00089 const Ref<GaussianBasisSet>&,
00090 const Ref<GaussianBasisSet>&,
00091 const Ref<DipoleData>&);
00092 ~DipoleIntV3();
00093 void compute_shell(int,int);
00094 };
00095
00096
00097
00101 class OneBodyDerivIntV3 : public OneBodyDerivInt {
00102 protected:
00103 Ref<Int1eV3> int1ev3_;
00104 typedef void (Int1eV3::*IntegralFunction)(int,int,int,int);
00105 IntegralFunction intfunc_;
00106 public:
00107 OneBodyDerivIntV3(Integral*,
00108 const Ref<GaussianBasisSet>&,
00109 const Ref<GaussianBasisSet>&,
00110 IntegralFunction);
00111 ~OneBodyDerivIntV3();
00112 void compute_shell(int,int,DerivCenters&);
00113 void compute_shell(int,int,int);
00114 };
00115
00116 }
00117
00118 #endif
00119
00120
00121
00122
00123