sc::integralv3(3)
NAME
sc::IntegralV3 - IntegralV3 computes integrals between Gaussian basis
functions.
SYNOPSIS
#include <intv3.h> Inherits sc::Integral. 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. 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< OneBodyOneCenterInt > point_charge1 (const Ref< PointChargeData > &) 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< TwoBodyTwoCenterInt > electron_repulsion2 () Return a TwoBodyTwoCenterInt that computes electron repulsion integrals. Ref< TwoBodyThreeCenterInt > electron_repulsion3 () Return a TwoBodyThreeCenterInt 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
- 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.
- 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.
- 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.
- Ref<OneBodyInt> sc::IntegralV3::point_charge (const Ref< PointChargeData >
- & = 0) [virtual]
Return a OneBodyInt that computes the integrals for interactions with point charges. - Implements sc::Integral.
- Ref<OneBodyOneCenterInt> sc::IntegralV3::point_charge1 (const Ref<
- PointChargeData > &) [virtual] Return a OneBodyInt that computes the integrals for interactions with point charges.
- Reimplemented from sc::Integral.
- Ref<OneBodyInt> sc::IntegralV3::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::IntegralV3::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.
- 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.
- 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.
- Ref<TwoBodyTwoCenterInt> sc::IntegralV3::electron_repulsion2 () [virtual]
- Return a TwoBodyTwoCenterInt that computes electron repulsion integrals.
- If this is not re-implemented it will throw.
- Reimplemented from sc::Integral.
- Ref<TwoBodyThreeCenterInt> sc::IntegralV3::electron_repulsion3 () [virtual]
- Return a TwoBodyThreeCenterInt that computes electron repulsion integrals.
- If this is not re-implemented it will throw.
- Reimplemented from sc::Integral.
Author
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