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00030 #ifndef _chemistry_qc_intv3_intv3_h
00031 #define _chemistry_qc_intv3_intv3_h
00032
00033 #include <chemistry/qc/basis/integral.h>
00034
00035 namespace sc {
00036
00037 class SphericalTransformV3;
00038 class ISphericalTransformV3;
00039
00041 class IntegralV3 : public Integral {
00042 private:
00043 int maxl_;
00044 SphericalTransformV3 ***st_;
00045 ISphericalTransformV3 ***ist_;
00046
00047 void free_transforms();
00048 void initialize_transforms();
00049 public:
00050 IntegralV3(const Ref<GaussianBasisSet> &b1=0,
00051 const Ref<GaussianBasisSet> &b2=0,
00052 const Ref<GaussianBasisSet> &b3=0,
00053 const Ref<GaussianBasisSet> &b4=0);
00054 IntegralV3(StateIn&);
00055 IntegralV3(const Ref<KeyVal>&);
00056 ~IntegralV3();
00057
00058 void save_data_state(StateOut&);
00059
00060 Integral* clone();
00061
00062 CartesianIter * new_cartesian_iter(int);
00063 RedundantCartesianIter * new_redundant_cartesian_iter(int);
00064 RedundantCartesianSubIter * new_redundant_cartesian_sub_iter(int);
00065 SphericalTransformIter * new_spherical_transform_iter(int l,
00066 int inv=0,
00067 int subl=-1);
00068 const SphericalTransform * spherical_transform(int l,
00069 int inv=0, int subl=-1);
00070
00071 Ref<OneBodyInt> overlap();
00072
00073 Ref<OneBodyInt> kinetic();
00074
00075 Ref<OneBodyInt> point_charge(const Ref<PointChargeData>& =0);
00076
00077 Ref<OneBodyOneCenterInt> point_charge1(const Ref<PointChargeData>&);
00078
00079 Ref<OneBodyInt> nuclear();
00080
00081 Ref<OneBodyInt> hcore();
00082
00083 Ref<OneBodyInt> efield_dot_vector(const Ref<EfieldDotVectorData>& =0);
00084
00085 Ref<OneBodyInt> dipole(const Ref<DipoleData>& =0);
00086
00087 Ref<OneBodyInt> quadrupole(const Ref<DipoleData>& =0);
00088
00089 Ref<OneBodyDerivInt> overlap_deriv();
00090
00091 Ref<OneBodyDerivInt> kinetic_deriv();
00092
00093 Ref<OneBodyDerivInt> nuclear_deriv();
00094
00095 Ref<OneBodyDerivInt> hcore_deriv();
00096
00097 Ref<TwoBodyInt> electron_repulsion();
00098
00099 Ref<TwoBodyTwoCenterInt> electron_repulsion2();
00100
00101 Ref<TwoBodyThreeCenterInt> electron_repulsion3();
00102
00103 Ref<TwoBodyDerivInt> electron_repulsion_deriv();
00104
00105 void set_basis(const Ref<GaussianBasisSet> &b1,
00106 const Ref<GaussianBasisSet> &b2 = 0,
00107 const Ref<GaussianBasisSet> &b3 = 0,
00108 const Ref<GaussianBasisSet> &b4 = 0);
00109 };
00110
00111 }
00112
00113 #endif
00114
00115
00116
00117
00118