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sc::IntegralV3 Class Reference IntegralV3 computes integrals between Gaussian basis functions. More... #include <intv3.h> Inheritance diagram for sc::IntegralV3: [legend]Collaboration diagram for sc::IntegralV3: [legend]List of all members. Public Methods   IntegralV3 (const Ref< GaussianBasisSet > &b1=0, const Ref< GaussianBasisSet > &b2=0, const Ref< GaussianBasisSet > &b3=0, const Ref< GaussianBasisSet > &b4=0)   IntegralV3 (StateIn &)   IntegralV3 (const Ref< KeyVal > &)   ~IntegralV3 () void  save_data_state (StateOut &)   Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. More... CartesianIter *  new_cartesian_iter (int)   Return a CartesianIter object. More... RedundantCartesianIter *  new_redundant_cartesian_iter (int)   Return a RedundantCartesianIter object. More... RedundantCartesianSubIter *  new_redundant_cartesian_sub_iter (int)   Return a RedundantCartesianSubIter object. More... SphericalTransformIter *  new_spherical_transform_iter (int l, int inv=0, int subl=-1)   Return a SphericalTransformIter object. More... const SphericalTransform *  spherical_transform (int l, int inv=0, int subl=-1)   Return a SphericalTransform object. More... Ref< OneBodyInt >  overlap ()   Return a OneBodyInt that computes the overlap. Ref< OneBodyInt >  kinetic ()   Return a OneBodyInt that computes the kinetic energy. Ref< OneBodyInt >  point_charge (const Ref< PointChargeData > &=0)   Return a OneBodyInt that computes the integrals for interactions with point charges. Ref< OneBodyInt >  nuclear ()   Return a OneBodyInt that computes the nuclear repulsion integrals. More... Ref< OneBodyInt >  hcore ()   Return a OneBodyInt that computes the core Hamiltonian integrals. Ref< OneBodyInt >  efield_dot_vector (const Ref< EfieldDotVectorData > &=0)   Return a OneBodyInt that computes the electric field integrals dotted with a given vector. Ref< OneBodyInt >  dipole (const Ref< DipoleData > &=0)   Return a OneBodyInt that computes dipole moment integrals. Ref< OneBodyDerivInt >  overlap_deriv ()   Return a OneBodyDerivInt that computes overlap derivatives. Ref< OneBodyDerivInt >  kinetic_deriv ()   Return a OneBodyDerivInt that computes kinetic energy derivatives. Ref< OneBodyDerivInt >  nuclear_deriv ()   Return a OneBodyDerivInt that computes nuclear repulsion derivatives. Ref< OneBodyDerivInt >  hcore_deriv ()   Return a OneBodyDerivInt that computes core Hamiltonian derivatives. Ref< TwoBodyInt >  electron_repulsion ()   Return a TwoBodyInt that computes electron repulsion integrals. Ref< TwoBodyDerivInt >  electron_repulsion_deriv ()   Return a TwoBodyDerivInt that computes electron repulsion derivatives. void  set_basis (const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2=0, const Ref< GaussianBasisSet > &b3=0, const Ref< GaussianBasisSet > &b4=0)   Set the basis set for each center. Detailed Description IntegralV3 computes integrals between Gaussian basis functions. Member Function Documentation CartesianIter* sc::IntegralV3::new_cartesian_iter (  int    )  [virtual]   Return a CartesianIter object. The caller is responsible for freeing the object. Implements sc::Integral. RedundantCartesianIter* sc::IntegralV3::new_redundant_cartesian_iter (  int    )  [virtual]   Return a RedundantCartesianIter object. The caller is responsible for freeing the object. Implements sc::Integral. RedundantCartesianSubIter* sc::IntegralV3::new_redundant_cartesian_sub_iter (  int    )  [virtual]   Return a RedundantCartesianSubIter object. The caller is responsible for freeing the object. Implements sc::Integral. SphericalTransformIter* sc::IntegralV3::new_spherical_transform_iter (  int    l, int    inv = 0, int    subl = -1 )  [virtual]   Return a SphericalTransformIter object. The caller is responsible for freeing the object. Implements sc::Integral. Ref<OneBodyInt> sc::IntegralV3::nuclear (    )  [virtual]   Return a OneBodyInt that computes the nuclear repulsion integrals. Charges from the atoms on the center one are used. Implements sc::Integral. void sc::IntegralV3::save_data_state (  StateOut &    )  [virtual]   Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. This must be implemented by the derived class if the class has data. Reimplemented from sc::Integral. const SphericalTransform* sc::IntegralV3::spherical_transform (  int    l, int    inv = 0, int    subl = -1 )  [virtual]   Return a SphericalTransform object. The pointer is only valid while this Integral object is valid. Implements sc::Integral. The documentation for this class was generated from the following file: intv3.h