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sc::IntegralCCA Class Reference

IntegralCCA provides an SC client for CCA IntegralEvaluator components. More...

`#include <intcca.h>`

Inheritance diagram for sc::IntegralCCA:

List of all members.

## 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

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.

The documentation for this class was generated from the following file:

- intcca.h