Main Page | Class Hierarchy | Class List | File List | Class Members | Related Pages

sc::IntegralV3 Class Reference

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

#include <intv3.h>

Inheritance diagram for sc::IntegralV3:

sc::Integral sc::SavableState sc::DescribedClass sc::RefCount sc::Identity List of all members.

Public Member Functions

 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 > &)
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.
Integralclone ()
 Clones the given Integral factory. The new factory may need to have set_basis and set_storage to be called on it.
CartesianIternew_cartesian_iter (int)
 Return a CartesianIter object.
RedundantCartesianIternew_redundant_cartesian_iter (int)
 Return a RedundantCartesianIter object.
RedundantCartesianSubIternew_redundant_cartesian_sub_iter (int)
 Return a RedundantCartesianSubIter object.
SphericalTransformIternew_spherical_transform_iter (int l, int inv=0, int subl=-1)
 Return a SphericalTransformIter object.
const SphericalTransformspherical_transform (int l, int inv=0, int subl=-1)
 Return a SphericalTransform object.
Ref< OneBodyIntoverlap ()
 Return a OneBodyInt that computes the overlap.
Ref< OneBodyIntkinetic ()
 Return a OneBodyInt that computes the kinetic energy.
Ref< OneBodyIntpoint_charge (const Ref< PointChargeData > &=0)
 Return a OneBodyInt that computes the integrals for interactions with point charges.
Ref< OneBodyIntnuclear ()
 Return a OneBodyInt that computes the nuclear repulsion integrals.
Ref< OneBodyInthcore ()
 Return a OneBodyInt that computes the core Hamiltonian integrals.
Ref< OneBodyIntefield_dot_vector (const Ref< EfieldDotVectorData > &=0)
 Return a OneBodyInt that computes the electric field integrals dotted with a given vector.
Ref< OneBodyIntdipole (const Ref< DipoleData > &=0)
 Return a OneBodyInt that computes electric dipole moment integrals.
Ref< OneBodyIntquadrupole (const Ref< DipoleData > &=0)
 Return a OneBodyInt that computes electric quadrupole moment integrals.
Ref< OneBodyDerivIntoverlap_deriv ()
 Return a OneBodyDerivInt that computes overlap derivatives.
Ref< OneBodyDerivIntkinetic_deriv ()
 Return a OneBodyDerivInt that computes kinetic energy derivatives.
Ref< OneBodyDerivIntnuclear_deriv ()
 Return a OneBodyDerivInt that computes nuclear repulsion derivatives.
Ref< OneBodyDerivInthcore_deriv ()
 Return a OneBodyDerivInt that computes core Hamiltonian derivatives.
Ref< TwoBodyIntelectron_repulsion ()
 Return a TwoBodyInt that computes electron repulsion integrals.
Ref< TwoBodyDerivIntelectron_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:
Generated at Mon Nov 29 08:41:54 2004 for MPQC 2.2.2 using the documentation package Doxygen 1.3.9.1.