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sc::IntegralV3 Class Reference

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

#include <intv3.h>

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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...

CartesianIternew_cartesian_iter (int)
 Return a CartesianIter object. More...

RedundantCartesianIternew_redundant_cartesian_iter (int)
 Return a RedundantCartesianIter object. More...

RedundantCartesianSubIternew_redundant_cartesian_sub_iter (int)
 Return a RedundantCartesianSubIter object. More...

SphericalTransformIternew_spherical_transform_iter (int l, int inv=0, int subl=-1)
 Return a SphericalTransformIter object. More...

const SphericalTransformspherical_transform (int l, int inv=0, int subl=-1)
 Return a SphericalTransform object. More...

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. More...

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 dipole 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

CartesianIter* sc::IntegralV3::new_cartesian_iter ( int ) [virtual]
 

Return a CartesianIter object.

The caller is responsible for freeing the object.

Reimplemented from sc::Integral.

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

Return a RedundantCartesianIter object.

The caller is responsible for freeing the object.

Reimplemented from sc::Integral.

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

Return a RedundantCartesianSubIter object.

The caller is responsible for freeing the object.

Reimplemented from 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.

Reimplemented from 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.

Reimplemented from sc::Integral.

void sc::IntegralV3::save_data_state ( StateOut & s ) [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.

Reimplemented from sc::Integral.


The documentation for this class was generated from the following file:
Generated at Mon Oct 14 14:17:03 2002 for MPQC 2.1.2 using the documentation package Doxygen 1.2.5.