sc::IntegralV3(3)

NAME
sc::IntegralV3 - IntegralV3 computes integrals between Gaussian basis functions.

SYNOPSIS

#include <intv3.h>

Inherits sc::Integral.

  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.
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

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.

AUTHOR

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