IntegralLibint2 computes integrals between Gaussian basis functions. More...

#include <chemistry/qc/libint2/libint2.h>

Inheritance diagram for sc::IntegralLibint2:

Public Member Functions
	IntegralLibint2 (const Ref< GaussianBasisSet > &b1=0, const Ref< GaussianBasisSet > &b2=0, const Ref< GaussianBasisSet > &b3=0, const Ref< GaussianBasisSet > &b4=0)
	IntegralLibint2 (StateIn &)
	IntegralLibint2 (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.
CartesianOrdering	cartesian_ordering () const
	implements Integral::cartesian_ordering()
size_t	storage_required_eri (const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2=0, const Ref< GaussianBasisSet > &b3=0, const Ref< GaussianBasisSet > &b4=0)
	Returns how much storage will be needed to initialize a two-body integrals evaluator for electron repulsion integrals.
size_t	storage_required_g12 (const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2=0, const Ref< GaussianBasisSet > &b3=0, const Ref< GaussianBasisSet > &b4=0)
	Returns how much storage will be needed to initialize a two-body integrals evaluator for G12 integrals.
size_t	storage_required_g12nc (const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2=0, const Ref< GaussianBasisSet > &b3=0, const Ref< GaussianBasisSet > &b4=0)
	Returns how much storage will be needed to initialize a two-body integrals evaluator for G12NC integrals.
size_t	storage_required_g12dkh (const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2=0, const Ref< GaussianBasisSet > &b3=0, const Ref< GaussianBasisSet > &b4=0)
	Returns how much storage will be needed to initialize a two-body integrals evaluator for G12DKH integrals.
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 >	p4 ()
	Return a OneBodyInt that computes $p^4 = (\bar{p} \cdot \bar{p})^2$ .
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, i.e.
Ref< OneBodyInt >	quadrupole (const Ref< DipoleData > &=0)
	Return a OneBodyInt that computes electric quadrupole moment integrals, i.e.
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< TwoBodyThreeCenterInt >	electron_repulsion3 ()
	Return a TwoBodyThreeCenterInt that computes electron repulsion integrals.
Ref< TwoBodyTwoCenterInt >	electron_repulsion2 ()
	Return a TwoBodyTwoCenterInt that computes electron repulsion integrals.
Ref< TwoBodyInt >	g12_4 (const Ref< IntParamsG12 > &p)
	Return a TwoBodyInt that computes two-electron integrals specific to explicitly correlated methods which use Gaussian geminals.
Ref< TwoBodyInt >	g12nc_4 (const Ref< IntParamsG12 > &p)
	Return a TwoBodyInt that computes two-electron integrals specific to explicitly correlated methods which use Gaussian geminals.
Ref< TwoBodyThreeCenterInt >	g12nc_3 (const Ref< IntParamsG12 > &p)
Ref< TwoBodyTwoCenterInt >	g12nc_2 (const Ref< IntParamsG12 > &p)
Ref< TwoBodyInt >	g12dkh_4 (const Ref< IntParamsG12 > &p)
	Return a TwoBodyInt that computes two-electron integrals specific to relativistic explicitly correlated methods which use Gaussian geminals.
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

IntegralLibint2 computes integrals between Gaussian basis functions.

Member Function Documentation

Ref<OneBodyInt> sc::IntegralLibint2::dipole ( const Ref< DipoleData > & = 0 ) [virtual]

Return a OneBodyInt that computes electric dipole moment integrals, i.e.

integrals of the $e (\mathbf{r}-\mathbf{C})$ operator. Multiply by -1 to obtain electronic electric dipole integrals. The canonical order of integrals in a set is x, y, z.

Implements sc::Integral.

Ref<OneBodyInt> sc::IntegralLibint2::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<TwoBodyInt> sc::IntegralLibint2::electron_repulsion ( ) [virtual]

Return a TwoBodyInt that computes electron repulsion integrals.

This TwoBodyInt will produce a set of integrals described by TwoBodyIntDescrERI.

Reimplemented from sc::Integral.

Ref<TwoBodyTwoCenterInt> sc::IntegralLibint2::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::IntegralLibint2::electron_repulsion3 ( ) [virtual]

Return a TwoBodyThreeCenterInt that computes electron repulsion integrals.

Electron 1 corresponds to centers 1 and 2, electron 2 corresponds to center 3. If this is not re-implemented it will throw.

Reimplemented from sc::Integral.

Ref<TwoBodyInt> sc::IntegralLibint2::g12_4 ( const Ref< IntParamsG12 > & ) [virtual]

Return a TwoBodyInt that computes two-electron integrals specific to explicitly correlated methods which use Gaussian geminals.

This TwoBodyInt will produce a set of integrals described by TwoBodyIntDescrG12. Implementation for this kind of TwoBodyInt is optional.

Reimplemented from sc::Integral.

Ref<TwoBodyInt> sc::IntegralLibint2::g12dkh_4 ( const Ref< IntParamsG12 > & ) [virtual]

Return a TwoBodyInt that computes two-electron integrals specific to relativistic explicitly correlated methods which use Gaussian geminals.

This TwoBodyInt will produce a set of integrals described by TwoBodyIntDescrG12DKH. Implementation for this kind of TwoBodyInt is optional.

Reimplemented from sc::Integral.

Ref<TwoBodyInt> sc::IntegralLibint2::g12nc_4 ( const Ref< IntParamsG12 > & ) [virtual]

Return a TwoBodyInt that computes two-electron integrals specific to explicitly correlated methods which use Gaussian geminals.

This particular implementation does not produce commutator integrals.
This TwoBodyInt will produce a set of integrals described by TwoBodyIntDescrG12NC.

Implementation for this kind of TwoBodyInt is optional.

Reimplemented from sc::Integral.

CartesianIter* sc::IntegralLibint2::new_cartesian_iter ( int ) [virtual]

Return a CartesianIter object.

The caller is responsible for freeing the object.

Implements sc::Integral.

RedundantCartesianIter* sc::IntegralLibint2::new_redundant_cartesian_iter ( int ) [virtual]

Return a RedundantCartesianIter object.

The caller is responsible for freeing the object.

Implements sc::Integral.

RedundantCartesianSubIter* sc::IntegralLibint2::new_redundant_cartesian_sub_iter ( int ) [virtual]

Return a RedundantCartesianSubIter object.

The caller is responsible for freeing the object.

Implements sc::Integral.

SphericalTransformIter* sc::IntegralLibint2::new_spherical_transform_iter	(	int	l,
		int	inv = `0`,
		int	subl = `-1`
	)		`[virtual]`

Return a SphericalTransformIter object.

This factory must have been initialized with a basis set whose maximum angular momentum is greater than or equal to l. The caller is responsible for freeing the object.

Implements sc::Integral.

Ref<OneBodyInt> sc::IntegralLibint2::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::IntegralLibint2::point_charge ( const Ref< PointChargeData > & = 0 ) [virtual]

Return a OneBodyInt that computes the integrals for interactions with point charges.

Implements sc::Integral.

Ref<OneBodyInt> sc::IntegralLibint2::quadrupole ( const Ref< DipoleData > & = 0 ) [virtual]

Return a OneBodyInt that computes electric quadrupole moment integrals, i.e.

integrals of the $e (\mathbf{r}-\mathbf{C}) \otimes (\mathbf{r}-\mathbf{C})$ operator. Multiply by -1 to obtain electronic electric quadrupole integrals. The canonical order of integrals in a set is x^2, xy, xz, y^2, yz, z^2.

Implements sc::Integral.

void sc::IntegralLibint2::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::IntegralLibint2::spherical_transform	(	int	l,
		int	inv = `0`,
		int	subl = `-1`
	)		`[virtual]`

Return a SphericalTransform object.

This factory must have been initialized with a basis set whose maximum angular momentum is greater than or equal to l. The pointer is only valid while this Integral object is valid.

Implements sc::Integral.

size_t sc::IntegralLibint2::storage_required_eri	(	const Ref< GaussianBasisSet > &	b1,
		const Ref< GaussianBasisSet > &	b2 = `0`,
		const Ref< GaussianBasisSet > &	b3 = `0`,
		const Ref< GaussianBasisSet > &	b4 = `0`
	)		`[virtual]`

Returns how much storage will be needed to initialize a two-body integrals evaluator for electron repulsion integrals.

Reimplemented from sc::Integral.

size_t sc::IntegralLibint2::storage_required_g12	(	const Ref< GaussianBasisSet > &	b1,
		const Ref< GaussianBasisSet > &	b2 = `0`,
		const Ref< GaussianBasisSet > &	b3 = `0`,
		const Ref< GaussianBasisSet > &	b4 = `0`
	)		`[virtual]`

Returns how much storage will be needed to initialize a two-body integrals evaluator for G12 integrals.

Reimplemented from sc::Integral.

size_t sc::IntegralLibint2::storage_required_g12dkh	(	const Ref< GaussianBasisSet > &	b1,
		const Ref< GaussianBasisSet > &	b2 = `0`,
		const Ref< GaussianBasisSet > &	b3 = `0`,
		const Ref< GaussianBasisSet > &	b4 = `0`
	)		`[virtual]`

Returns how much storage will be needed to initialize a two-body integrals evaluator for G12DKH integrals.

Reimplemented from sc::Integral.

size_t sc::IntegralLibint2::storage_required_g12nc	(	const Ref< GaussianBasisSet > &	b1,
		const Ref< GaussianBasisSet > &	b2 = `0`,
		const Ref< GaussianBasisSet > &	b3 = `0`,
		const Ref< GaussianBasisSet > &	b4 = `0`
	)		`[virtual]`

Returns how much storage will be needed to initialize a two-body integrals evaluator for G12NC integrals.

Reimplemented from sc::Integral.

The documentation for this class was generated from the following file:

src/lib/chemistry/qc/libint2/libint2.h

Public Member Functions

Detailed Description

Member Function Documentation