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# sc::IntegralV3 Class Reference

IntegralV3 computes integrals between Gaussian basis functions. More...

`#include <intv3.h>`

Inheritance diagram for sc::IntegralV3:

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Collaboration diagram for sc::IntegralV3:

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List of all members.

## Public Methods

| IntegralV3 (const Ref< GaussianBasisSet > &b1=0, const Ref< GaussianBasisSet > &b2=0, const Ref< GaussianBasisSet > &b3=0, const Ref< GaussianBasisSet > &b4=0)
| IntegralV3 (StateIn &)
| IntegralV3 (const Ref< KeyVal > &)
| ~IntegralV3 ()
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...
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. More...
RedundantCartesianIter * | new_redundant_cartesian_iter (int)
| Return a RedundantCartesianIter object. More...
RedundantCartesianSubIter * | new_redundant_cartesian_sub_iter (int)
| Return a RedundantCartesianSubIter object. More...
SphericalTransformIter * | new_spherical_transform_iter (int l, int inv=0, int subl=-1)
| Return a SphericalTransformIter object. More...
const SphericalTransform * | spherical_transform (int l, int inv=0, int subl=-1)
| Return a SphericalTransform object. More...
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. More...
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. More...
Ref< OneBodyInt > | quadrupole (const Ref< DipoleData > &=0)
| Return a OneBodyInt that computes electric quadrupole moment integrals. More...
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

IntegralV3 computes integrals between Gaussian basis functions.

## Member Function Documentation

Ref<OneBodyInt> sc::IntegralV3::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::IntegralV3::new_cartesian_iter | ( | int |  | ) | `[virtual]`

| Return a CartesianIter object. The caller is responsible for freeing the object. Implements sc::Integral.

RedundantCartesianIter* sc::IntegralV3::new_redundant_cartesian_iter | ( | int |  | ) | `[virtual]`

| Return a RedundantCartesianIter object. The caller is responsible for freeing the object. Implements sc::Integral.

RedundantCartesianSubIter* sc::IntegralV3::new_redundant_cartesian_sub_iter | ( | int |  | ) | `[virtual]`

| Return a RedundantCartesianSubIter object. The caller is responsible for freeing the object. Implements sc::Integral.

SphericalTransformIter* sc::IntegralV3::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::IntegralV3::nuclear | ( |  | ) | `[virtual]`

| Return a OneBodyInt that computes the nuclear repulsion integrals. Charges from the atoms on the center one are used. Implements sc::Integral.

Ref<OneBodyInt> sc::IntegralV3::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::IntegralV3::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::IntegralV3::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:

- intv3.h