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sc::Integral Class Reference The Integral abstract class acts as a factory to provide objects that compute one and two electron integrals. More... #include <integral.h> Inheritance diagram for sc::Integral: [legend]Collaboration diagram for sc::Integral: [legend]List of all members. Public Methods   Integral (StateIn &)   Restore the Integral object from the given StateIn object.   Integral (const Ref< KeyVal > &)   Integral the Integral object from the given KeyVal object. 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... virtual int  equiv (const Ref< Integral > &)   Returns nonzero if this and the given Integral object have the same integral ordering, normalization conventions, etc. void  set_storage (size_t i)   Sets the total amount of storage, in bytes, that is available. size_t  storage_used ()   Returns how much storage has been used. size_t  storage_unused ()   Returns how much storage was not needed. void  adjust_storage (ptrdiff_t s)   The specific integral classes use this to tell Integral how much memory they are using/freeing. Ref< PetiteList >  petite_list ()   Return the PetiteList object. Ref< PetiteList >  petite_list (const Ref< GaussianBasisSet > &)   Return the PetiteList object for the given basis set. ShellRotation  shell_rotation (int am, SymmetryOperation &, int pure=0)   Return the ShellRotation object for a shell of the given angular momentum. More... virtual 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. virtual CartesianIter *  new_cartesian_iter (int)=0   Return a CartesianIter object. More... virtual RedundantCartesianIter *  new_redundant_cartesian_iter (int)=0   Return a RedundantCartesianIter object. More... virtual RedundantCartesianSubIter *  new_redundant_cartesian_sub_iter (int)=0   Return a RedundantCartesianSubIter object. More... virtual SphericalTransformIter *  new_spherical_transform_iter (int l, int inv=0, int subl=-1)=0   Return a SphericalTransformIter object. More... virtual const SphericalTransform *  spherical_transform (int l, int inv=0, int subl=-1)=0   Return a SphericalTransform object. More... virtual Ref< OneBodyInt >  overlap ()=0   Return a OneBodyInt that computes the overlap. virtual Ref< OneBodyInt >  kinetic ()=0   Return a OneBodyInt that computes the kinetic energy. virtual Ref< OneBodyInt >  point_charge (const Ref< PointChargeData > &)=0   Return a OneBodyInt that computes the integrals for interactions with point charges. virtual Ref< OneBodyInt >  nuclear ()=0   Return a OneBodyInt that computes the nuclear repulsion integrals. More... virtual Ref< OneBodyInt >  hcore ()=0   Return a OneBodyInt that computes the core Hamiltonian integrals. virtual Ref< OneBodyInt >  efield_dot_vector (const Ref< EfieldDotVectorData > &)=0   Return a OneBodyInt that computes the electric field integrals dotted with a given vector. virtual Ref< OneBodyInt >  dipole (const Ref< DipoleData > &)=0   Return a OneBodyInt that computes dipole moment integrals. virtual Ref< OneBodyDerivInt >  overlap_deriv ()=0   Return a OneBodyDerivInt that computes overlap derivatives. virtual Ref< OneBodyDerivInt >  kinetic_deriv ()=0   Return a OneBodyDerivInt that computes kinetic energy derivatives. virtual Ref< OneBodyDerivInt >  nuclear_deriv ()=0   Return a OneBodyDerivInt that computes nuclear repulsion derivatives. virtual Ref< OneBodyDerivInt >  hcore_deriv ()=0   Return a OneBodyDerivInt that computes core Hamiltonian derivatives. virtual Ref< TwoBodyInt >  electron_repulsion ()=0   Return a TwoBodyInt that computes electron repulsion integrals. virtual Ref< TwoBodyDerivInt >  electron_repulsion_deriv ()=0   Return a TwoBodyDerivInt that computes electron repulsion derivatives. Ref< MessageGrp >  messagegrp ()   Return the MessageGrp used by the integrals objects. Protected Methods   Integral (const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2, const Ref< GaussianBasisSet > &b3, const Ref< GaussianBasisSet > &b4)   Initialize the Integral object given a GaussianBasisSet for each center. Protected Attributes Ref< GaussianBasisSet >  bs1_ Ref< GaussianBasisSet >  bs2_ Ref< GaussianBasisSet >  bs3_ Ref< GaussianBasisSet >  bs4_ size_t  storage_ size_t  storage_used_ Ref< MessageGrp >  grp_ Detailed Description The Integral abstract class acts as a factory to provide objects that compute one and two electron integrals. Member Function Documentation virtual CartesianIter* sc::Integral::new_cartesian_iter (  int    )  [pure virtual]   Return a CartesianIter object. The caller is responsible for freeing the object. Implemented in sc::IntegralV3. virtual RedundantCartesianIter* sc::Integral::new_redundant_cartesian_iter (  int    )  [pure virtual]   Return a RedundantCartesianIter object. The caller is responsible for freeing the object. Implemented in sc::IntegralV3. virtual RedundantCartesianSubIter* sc::Integral::new_redundant_cartesian_sub_iter (  int    )  [pure virtual]   Return a RedundantCartesianSubIter object. The caller is responsible for freeing the object. Implemented in sc::IntegralV3. virtual SphericalTransformIter* sc::Integral::new_spherical_transform_iter (  int    l, int    inv = 0, int    subl = -1 )  [pure virtual]   Return a SphericalTransformIter object. The caller is responsible for freeing the object. Implemented in sc::IntegralV3. virtual Ref<OneBodyInt> sc::Integral::nuclear (    )  [pure virtual]   Return a OneBodyInt that computes the nuclear repulsion integrals. Charges from the atoms on the center one are used. Implemented in sc::IntegralV3. void sc::Integral::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::SavableState. Reimplemented in sc::IntegralV3. ShellRotation sc::Integral::shell_rotation (  int    am, SymmetryOperation &   , int    pure = 0 )    Return the ShellRotation object for a shell of the given angular momentum. Pass nonzero to pure to do solid harmonics. virtual const SphericalTransform* sc::Integral::spherical_transform (  int    l, int    inv = 0, int    subl = -1 )  [pure virtual]   Return a SphericalTransform object. The pointer is only valid while this Integral object is valid. Implemented in sc::IntegralV3. The documentation for this class was generated from the following file: integral.h