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sc::IntegralCCA(3)                   MPQC                   sc::IntegralCCA(3)

NAME
       sc::IntegralCCA - IntegralCCA provides an SC client for CCA
       IntegralEvaluator components.

SYNOPSIS
       #include <intcca.h>

       Inherits sc::Integral.

   Public Member Functions
       IntegralCCA (IntegralEvaluatorFactory eval_factory, bool use_opaque,
           const Ref< GaussianBasisSet > &b1=0, const Ref< GaussianBasisSet >
           &b2=0, const Ref< GaussianBasisSet > &b3=0, const Ref<
           GaussianBasisSet > &b4=0)
           This constructor is used when the framework is not embedded.
       IntegralCCA (StateIn &)
       IntegralCCA (const Ref< KeyVal > &)
           The KeyVal constructor.
       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.
       Integral * clone ()
           Clones the given Integral factory. The new factory may need to have
           set_basis and set_storage to be called on it.
       CartesianIter * new_cartesian_iter (int)
           Return a CartesianIter object.
       RedundantCartesianIter * new_redundant_cartesian_iter (int)
           Return a RedundantCartesianIter object.
       RedundantCartesianSubIter * new_redundant_cartesian_sub_iter (int)
           Return a RedundantCartesianSubIter object.
       SphericalTransformIter * new_spherical_transform_iter (int l, int
           inv=0, int subl=-1)
           Return a SphericalTransformIter object.
       const SphericalTransform * spherical_transform (int l, int inv=0, int
           subl=-1)
           Return a SphericalTransform object.
       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.
       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 electric dipole moment integrals.
       Ref< OneBodyInt > quadrupole (const Ref< DipoleData > &=0)
           Return a OneBodyInt that computes electric quadrupole 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.

   Additional Inherited Members

Detailed Description
       IntegralCCA provides an SC client for CCA IntegralEvaluator components.

Constructor & Destructor Documentation
   sc::IntegralCCA::IntegralCCA (IntegralEvaluatorFactory eval_factory, bool
       use_opaque, const Ref< GaussianBasisSet > & b1 = 0, const Ref<
       GaussianBasisSet > & b2 = 0, const Ref< GaussianBasisSet > & b3 = 0,
       const Ref< GaussianBasisSet > & b4 = 0)
       This constructor is used when the framework is not embedded.

   sc::IntegralCCA::IntegralCCA (const Ref< KeyVal > &)
       The KeyVal constructor. This constructor is used when the framework is
       embedded. The following keywords are read:

       evaluator_factory
           This gives the symbol name of a CCA IntegralEvaluatorFactory
           component. This symbol name should also appear in the cca-load
           argument. The default is MPQC.IntegralEvaluatorFactory.

       integral_package
           If the default MPQC.IntegralEvaluatorFactory is used, then this
           option may be used to specify the integrals package to use (intv3
           or cints). The default is intv3.

       molecule
           This gives a molecule object, it is required.

Member Function Documentation
   Ref<OneBodyInt> sc::IntegralCCA::dipole (const Ref< DipoleData > & = 0)
       [virtual]
       Return a OneBodyInt that computes electric dipole moment integrals. The
       canonical order of integrals in a set is x, y, z.

       Implements sc::Integral.

   Ref<OneBodyInt> sc::IntegralCCA::efield_dot_vector (const Ref<
       EfieldDotVectorData > & = 0) [virtual]
       Return a OneBodyInt that computes the electric field integrals dotted
       with a given vector.

       Implements sc::Integral.

   CartesianIter* sc::IntegralCCA::new_cartesian_iter (int) [virtual]
       Return a CartesianIter object. The caller is responsible for freeing
       the object.

       Implements sc::Integral.

   RedundantCartesianIter* sc::IntegralCCA::new_redundant_cartesian_iter (int)
       [virtual]
       Return a RedundantCartesianIter object. The caller is responsible for
       freeing the object.

       Implements sc::Integral.

   RedundantCartesianSubIter*
       sc::IntegralCCA::new_redundant_cartesian_sub_iter (int) [virtual]
       Return a RedundantCartesianSubIter object. The caller is responsible
       for freeing the object.

       Implements sc::Integral.

   SphericalTransformIter* sc::IntegralCCA::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::IntegralCCA::nuclear () [virtual]
       Return a OneBodyInt that computes the nuclear repulsion integrals.
       Charges from the atoms on center one are used. If center two is not
       identical to center one, then the charges on center two are included as
       well.

       Implements sc::Integral.

   Ref<OneBodyInt> sc::IntegralCCA::point_charge (const Ref< PointChargeData >
       & = 0) [virtual]
       Return a OneBodyInt that computes the integrals for interactions with
       point charges.

       Implements sc::Integral.

   Ref<OneBodyInt> sc::IntegralCCA::quadrupole (const Ref< DipoleData > & = 0)
       [virtual]
       Return a OneBodyInt that computes electric quadrupole moment integrals.
       The canonical order of integrals in a set is x^2, xy, xz, y^2, yz, z^2.

       Implements sc::Integral.

   void sc::IntegralCCA::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::IntegralCCA::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.

Author
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Version 2.3.1                   Fri Feb 19 2016             sc::IntegralCCA(3)