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 (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.

   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::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                                    Sun Oct 4 2020                               sc::IntegralCCA(3)