IntegralCCA provides an SC client for CCA IntegralEvaluator components. More...

#include <chemistry/cca/int/intcca.h>

Inheritance diagram for sc::IntegralCCA:

Classes
class	onebody_deriv_generator
class	onebody_generator
class	sc_eval_factory
class	twobody_deriv_generator
class	twobody_generator
Public Member Functions
	IntegralCCA (const Ref< KeyVal > &)
	The KeyVal constructor.
	IntegralCCA (const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2, const Ref< GaussianBasisSet > &b3, const Ref< GaussianBasisSet > &b4, std::string default_sf, bool use_superfac, sidl::array< std::string > types, sidl::array< std::string > derivs, sidl::array< std::string > sfacs, bool intv3_order)
	IntegralCCA (StateIn &)
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.
void	set_storage (size_t i)
	Sets the total amount of storage, in bytes, that is available.
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 >	p_dot_nuclear_p ()
	Return a OneBodyInt that computes $\bar{p}\cdot V\bar{p}$ , where is the nuclear potential.
Ref< OneBodyInt >	p_cross_nuclear_p ()
	Return a OneBodyInt that computes $\bar{p}\times V\bar{p}$ , where is the nuclear potential.
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< TwoBodyDerivInt >	electron_repulsion_deriv ()
	Return a TwoBodyDerivInt that computes electron repulsion derivatives.
Ref< TwoBodyInt >	grt ()
	Return a 2-body evaluator that computes two-electron integrals specific to linear R12 methods.
Ref< TwoBodyInt >	g12nc ()
	Implementation of Integral::g12nc().
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.
Integral::CartesianOrdering	cartesian_ordering () const
	returns the ordering used by this factory

Detailed Description

IntegralCCA provides an SC client for CCA IntegralEvaluator components.

Constructor & Destructor Documentation

sc::IntegralCCA::IntegralCCA ( const Ref< KeyVal > & )

The KeyVal constructor.

This constructor is used when the framework is embedded. The following keywords are read:

evaluator_factory

This gives the symbol name of a CCA IntegralEvaluatorFactory component. This symbol name should also appear in the cca-load argument. The default is MPQC.IntegralEvaluatorFactory.

integral_package

If the default MPQC.IntegralEvaluatorFactory is used, then this option may be used to specify the integrals package to use (intv3, cints, or libint2). The default is intv3.

molecule

This gives a molecule object, it is required.

Member Function Documentation

Ref<OneBodyInt> sc::IntegralCCA::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::IntegralCCA::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::IntegralCCA::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<TwoBodyInt> sc::IntegralCCA::grt ( )

Return a 2-body evaluator that computes two-electron integrals specific to linear R12 methods.

According to the convention in the literature, "g" stands for electron repulsion integral, "r" for the integral of r12 operator, and "t" for the commutator integrals. This TwoBodyInt will produce a set of integrals described by TwoBodyIntDescrR12. Implementation for this kind of TwoBodyInt is optional.

NumCenters specifies the number of centers that carry basis functions. Valid values are 4, 3, and 2.

Reimplemented from sc::Integral.

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

Return a CartesianIter object.

The caller is responsible for freeing the object.

Implements sc::Integral.

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

Return a RedundantCartesianIter object.

The caller is responsible for freeing the object.

Implements sc::Integral.

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

Return a RedundantCartesianSubIter object.

The caller is responsible for freeing the object.

Implements sc::Integral.

SphericalTransformIter* sc::IntegralCCA::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::IntegralCCA::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::IntegralCCA::p_cross_nuclear_p ( ) [virtual]

Return a OneBodyInt that computes $\bar{p}\times V\bar{p}$ , where $V$ is the nuclear potential.

This is different than most other one body integrals, in that each entry in the integral buffer is a vector of three integrals.

Reimplemented from sc::Integral.

Ref<OneBodyInt> sc::IntegralCCA::p_dot_nuclear_p ( ) [virtual]

Return a OneBodyInt that computes $\bar{p}\cdot V\bar{p}$ , where $V$ is the nuclear potential.

Reimplemented from sc::Integral.

Ref<OneBodyInt> sc::IntegralCCA::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::IntegralCCA::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::IntegralCCA::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::IntegralCCA::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.

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

src/lib/chemistry/cca/int/intcca.h

Classes

Public Member Functions

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation