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.
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
- 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.
- 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.
- 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.
- 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::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::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.
- 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::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.
Author
- Generated automatically by Doxygen for MPQC from the source code.