The Integral abstract class acts as a factory to provide objects that compute one and two electron integrals. More...

#include <chemistry/qc/basis/integral.h>

Inheritance diagram for sc::Integral:

Public Types
enum	CartesianOrdering { IntV3CartesianOrdering, CCACartesianOrdering, GAMESSCartesianOrdering }
	Describes the ordering of the cartesian functions in a shell.
Public Member Functions
	Integral (StateIn &)
	Restore the Integral object from the given StateIn object.
	Integral (const Ref< KeyVal > &)
	Construct the Integral object from the given KeyVal object.
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.
virtual Integral *	clone ()=0
	Clones the given Integral factory. The new factory may need to have set_basis and set_storage to be called on it.
virtual int	equiv (const Ref< Integral > &)
	Returns nonzero if this and the given Integral object have the same integral ordering, normalization conventions, etc.
virtual CartesianOrdering	cartesian_ordering () const =0
	returns the ordering used by this factory
virtual void	set_storage (size_t i)
	Sets the total amount of storage, in bytes, that is available.
size_t	storage_used ()
	Returns how much storage has been used.
size_t	storage_unused ()
	Returns how much storage was not needed.
virtual 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.
virtual size_t	storage_required_grt (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 linear R12 integrals.
virtual 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.
virtual 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.
virtual 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.
virtual size_t	storage_required_eri_deriv (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 derivative electron repulsion integrals.
void	adjust_storage (ptrdiff_t s)
	The specific integral classes use this to tell Integral how much memory they are using/freeing.
Ref< PetiteList >	petite_list ()
	Return the PetiteList object.
Ref< PetiteList >	petite_list (const Ref< GaussianBasisSet > &)
	Return the PetiteList object for the given basis set.
ShellRotation	shell_rotation (int am, SymmetryOperation &, int pure=0)
	Return the ShellRotation object for a shell of the given angular momentum.
const Ref< GaussianBasisSet > &	basis1 () const
	retrieves basis for center 1
const Ref< GaussianBasisSet > &	basis2 () const
	retrieves basis for center 2
const Ref< GaussianBasisSet > &	basis3 () const
	retrieves basis for center 3
const Ref< GaussianBasisSet > &	basis4 () const
	retrieves basis for center 4
virtual 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.
Ref< MessageGrp >	messagegrp ()
	Return the MessageGrp used by the integrals objects.
virtual CartesianIter *	new_cartesian_iter (int)=0
	Return a CartesianIter object.
virtual RedundantCartesianIter *	new_redundant_cartesian_iter (int)=0
	Return a RedundantCartesianIter object.
virtual RedundantCartesianSubIter *	new_redundant_cartesian_sub_iter (int)=0
	Return a RedundantCartesianSubIter object.
virtual SphericalTransformIter *	new_spherical_transform_iter (int l, int inv=0, int subl=-1)=0
	Return a SphericalTransformIter object.
virtual const SphericalTransform *	spherical_transform (int l, int inv=0, int subl=-1)=0
	Return a SphericalTransform object.
virtual Ref< OneBodyInt >	overlap ()=0
	Return a OneBodyInt that computes the overlap.
virtual Ref< OneBodyInt >	kinetic ()=0
	Return a OneBodyInt that computes the kinetic energy.
virtual Ref< OneBodyInt >	point_charge (const Ref< PointChargeData > &)=0
	Return a OneBodyInt that computes the integrals for interactions with point charges.
virtual Ref< OneBodyOneCenterInt >	point_charge1 (const Ref< PointChargeData > &)
	Return a OneBodyInt that computes the integrals for interactions with point charges.
virtual Ref< OneBodyInt >	nuclear ()=0
	Return a OneBodyInt that computes the nuclear repulsion integrals.
virtual Ref< OneBodyInt >	p_dot_nuclear_p ()
	Return a OneBodyInt that computes $\bar{p}\cdot V\bar{p}$ , where is the nuclear potential.
virtual Ref< OneBodyInt >	p_cross_nuclear_p ()
	Return a OneBodyInt that computes $\bar{p}\times V\bar{p}$ , where is the nuclear potential.
virtual Ref< OneBodyInt >	p4 ()=0
	Return a OneBodyInt that computes $p^4 = (\bar{p} \cdot \bar{p})^2$ .
virtual Ref< OneBodyInt >	hcore ()=0
	Return a OneBodyInt that computes the core Hamiltonian integrals.
virtual Ref< OneBodyInt >	efield_dot_vector (const Ref< EfieldDotVectorData > &)=0
	Return a OneBodyInt that computes the electric field integrals dotted with a given vector.
virtual Ref< OneBodyInt >	dipole (const Ref< DipoleData > &)=0
	Return a OneBodyInt that computes electric dipole moment integrals, i.e.
virtual Ref< OneBodyInt >	quadrupole (const Ref< DipoleData > &)=0
	Return a OneBodyInt that computes electric quadrupole moment integrals, i.e.
virtual Ref< OneBodyDerivInt >	overlap_deriv ()=0
	Return a OneBodyDerivInt that computes overlap derivatives.
virtual Ref< OneBodyDerivInt >	kinetic_deriv ()=0
	Return a OneBodyDerivInt that computes kinetic energy derivatives.
virtual Ref< OneBodyDerivInt >	nuclear_deriv ()=0
	Return a OneBodyDerivInt that computes nuclear repulsion derivatives.
virtual Ref< OneBodyDerivInt >	hcore_deriv ()=0
	Return a OneBodyDerivInt that computes core Hamiltonian derivatives.
virtual Ref < TwoBodyThreeCenterInt >	electron_repulsion3 ()
	Return a TwoBodyThreeCenterInt that computes electron repulsion integrals.
virtual Ref < TwoBodyThreeCenterDerivInt >	electron_repulsion3_deriv ()
	Return a TwoBodyThreeCenterInt that computes electron repulsion integrals.
virtual Ref< TwoBodyTwoCenterInt >	electron_repulsion2 ()
	Return a TwoBodyTwoCenterInt that computes electron repulsion integrals.
virtual Ref < TwoBodyTwoCenterDerivInt >	electron_repulsion2_deriv ()
	Return a TwoBodyTwoCenterInt that computes electron repulsion integrals.
virtual Ref< TwoBodyInt >	electron_repulsion ()
	Return a TwoBodyInt that computes electron repulsion integrals.
virtual Ref< TwoBodyDerivInt >	electron_repulsion_deriv ()
	Return a TwoBodyDerivInt that computes electron repulsion derivatives.
template<int NumCenters>
Ref< typename TwoBodyIntEvalType< NumCenters > ::value >	coulomb ()
template<int NumCenters>
Ref< typename TwoBodyIntEvalType< NumCenters > ::value >	grt ()
	Return a 2-body evaluator that computes two-electron integrals specific to linear R12 methods.
template<int NumCenters>
Ref< typename TwoBodyIntEvalType< NumCenters > ::value >	g12 (const Ref< IntParamsG12 > &p)
	Return a TwoBodyInt that computes two-electron integrals specific to explicitly correlated methods which use Gaussian geminals.
template<int NumCenters>
Ref< typename TwoBodyIntEvalType< NumCenters > ::value >	g12nc (const Ref< IntParamsG12 > &p)
	Return a TwoBodyInt that computes two-electron integrals specific to explicitly correlated methods which use Gaussian geminals.
template<int NumCenters>
Ref< typename TwoBodyIntEvalType< NumCenters > ::value >	g12dkh (const Ref< IntParamsG12 > &p)
	Return a TwoBodyInt that computes two-electron integrals specific to relativistic explicitly correlated methods which use Gaussian geminals.
Static Public Member Functions
static Integral *	initial_integral (int &argc, char **argv)
	Create an integral factory.
static void	set_default_integral (const Ref< Integral > &)
	Specifies a new default Integral factory.
static Integral *	get_default_integral ()
	Returns the default Integral factory.
Protected Types
enum	SolidHarmonicsOrdering { MPQCSolidHarmonicsOrdering, CCASolidHarmonicsOrdering }
Protected Member Functions
	Integral (const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2, const Ref< GaussianBasisSet > &b3, const Ref< GaussianBasisSet > &b4)
	Initialize the Integral object given a GaussianBasisSet for each center.
Protected Attributes
Ref< GaussianBasisSet >	bs1_
Ref< GaussianBasisSet >	bs2_
Ref< GaussianBasisSet >	bs3_
Ref< GaussianBasisSet >	bs4_
SolidHarmonicsOrdering	sharmorder_
size_t	storage_
size_t	storage_used_
Ref< MessageGrp >	grp_
Friends
struct	sc::detail::ERIEvalCreator
struct	sc::detail::R12EvalCreator
struct	sc::detail::G12EvalCreator
struct	sc::detail::G12NCEvalCreator
struct	sc::detail::G12DKHEvalCreator

Detailed Description

The Integral abstract class acts as a factory to provide objects that compute one and two electron integrals.

Constructor & Destructor Documentation

sc::Integral::Integral	(	const Ref< GaussianBasisSet > &	b1,
		const Ref< GaussianBasisSet > &	b2,
		const Ref< GaussianBasisSet > &	b3,
		const Ref< GaussianBasisSet > &	b4
	)		`[protected]`

Initialize the Integral object given a GaussianBasisSet for each center.

Member Function Documentation

void sc::Integral::adjust_storage ( ptrdiff_t s ) [inline]

The specific integral classes use this to tell Integral how much memory they are using/freeing.

virtual Ref<OneBodyInt> sc::Integral::dipole ( const Ref< DipoleData > & ) [pure 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.

Implemented in sc::IntegralCCA, sc::IntegralLibint2, sc::IntegralCints, and sc::IntegralV3.

virtual Ref<OneBodyInt> sc::Integral::efield_dot_vector ( const Ref< EfieldDotVectorData > & ) [pure virtual]

Return a OneBodyInt that computes the electric field integrals dotted with a given vector.

Implemented in sc::IntegralCCA, sc::IntegralLibint2, sc::IntegralCints, and sc::IntegralV3.

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

Return a TwoBodyInt that computes electron repulsion integrals.

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

Reimplemented in sc::IntegralCCA, sc::IntegralLibint2, sc::IntegralCints, and sc::IntegralV3.

virtual Ref<TwoBodyTwoCenterInt> sc::Integral::electron_repulsion2 ( ) [virtual]

Return a TwoBodyTwoCenterInt that computes electron repulsion integrals.

If this is not re-implemented it will throw.

Reimplemented in sc::IntegralLibint2, and sc::IntegralV3.

virtual Ref<TwoBodyTwoCenterDerivInt> sc::Integral::electron_repulsion2_deriv ( ) [virtual]

Return a TwoBodyTwoCenterInt that computes electron repulsion integrals.

If this is not re-implemented it will throw.

virtual Ref<TwoBodyThreeCenterInt> sc::Integral::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 in sc::IntegralLibint2, and sc::IntegralV3.

virtual Ref<TwoBodyThreeCenterDerivInt> sc::Integral::electron_repulsion3_deriv ( ) [virtual]

Return a TwoBodyThreeCenterInt that computes electron repulsion integrals.

If this is not re-implemented it will throw.

See also:: electron_repulsion3()

virtual int sc::Integral::equiv ( const Ref< Integral > & ) [virtual]

Returns nonzero if this and the given Integral object have the same integral ordering, normalization conventions, etc.

template<int NumCenters>

Ref< typename TwoBodyIntEvalType<NumCenters>::value > sc::Integral::g12 ( const Ref< IntParamsG12 > & p ) [inline]

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.

template<int NumCenters>

Ref< typename TwoBodyIntEvalType<NumCenters>::value > sc::Integral::g12dkh ( const Ref< IntParamsG12 > & p ) [inline]

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.

template<int NumCenters>

Ref< typename TwoBodyIntEvalType<NumCenters>::value > sc::Integral::g12nc ( const Ref< IntParamsG12 > & p ) [inline]

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.

template<int NumCenters>

Ref< typename TwoBodyIntEvalType<NumCenters>::value > sc::Integral::grt ( ) [inline]

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 in sc::IntegralCCA.

static Integral* sc::Integral::initial_integral	(	int &	argc,
		char **	argv
	)		`[static]`

Create an integral factory.

This routine looks for a -integral argument, then the environmental variable INTEGRAL. The argument to -integral should be either string for a ParsedKeyVal constructor or a classname. This factory is not guaranteed to have its storage and basis sets set up properly, hence set_basis and set_storage need to be called on it.

virtual CartesianIter* sc::Integral::new_cartesian_iter ( int ) [pure virtual]

Return a CartesianIter object.

The caller is responsible for freeing the object.

Implemented in sc::IntegralCCA, sc::IntegralLibint2, sc::IntegralCints, and sc::IntegralV3.

virtual RedundantCartesianIter* sc::Integral::new_redundant_cartesian_iter ( int ) [pure virtual]

Return a RedundantCartesianIter object.

The caller is responsible for freeing the object.

Implemented in sc::IntegralCCA, sc::IntegralLibint2, sc::IntegralCints, and sc::IntegralV3.

virtual RedundantCartesianSubIter* sc::Integral::new_redundant_cartesian_sub_iter ( int ) [pure virtual]

Return a RedundantCartesianSubIter object.

The caller is responsible for freeing the object.

Implemented in sc::IntegralCCA, sc::IntegralLibint2, sc::IntegralCints, and sc::IntegralV3.

virtual SphericalTransformIter* sc::Integral::new_spherical_transform_iter	(	int	l,
		int	inv = `0`,
		int	subl = `-1`
	)		`[pure 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.

Implemented in sc::IntegralCCA, sc::IntegralLibint2, sc::IntegralCints, and sc::IntegralV3.

virtual Ref<OneBodyInt> sc::Integral::nuclear ( ) [pure 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.

Implemented in sc::IntegralCCA, sc::IntegralLibint2, sc::IntegralCints, and sc::IntegralV3.

virtual Ref<OneBodyInt> sc::Integral::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 in sc::IntegralCCA.

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

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

Reimplemented in sc::IntegralCCA, and sc::IntegralV3.

virtual Ref<OneBodyInt> sc::Integral::point_charge ( const Ref< PointChargeData > & ) [pure virtual]

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

Implemented in sc::IntegralCCA, sc::IntegralLibint2, sc::IntegralCints, and sc::IntegralV3.

virtual Ref<OneBodyOneCenterInt> sc::Integral::point_charge1 ( const Ref< PointChargeData > & ) [virtual]

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

Reimplemented in sc::IntegralV3.

virtual Ref<OneBodyInt> sc::Integral::quadrupole ( const Ref< DipoleData > & ) [pure 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.

Implemented in sc::IntegralCCA, sc::IntegralLibint2, sc::IntegralCints, and sc::IntegralV3.

void sc::Integral::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::SavableState.

Reimplemented in sc::IntegralCCA, sc::IntegralCints, sc::IntegralLibint2, and sc::IntegralV3.

ShellRotation sc::Integral::shell_rotation	(	int	am,
		SymmetryOperation &	,
		int	pure = `0`
	)

Return the ShellRotation object for a shell of the given angular momentum.

Pass nonzero to pure to do solid harmonics.

virtual const SphericalTransform* sc::Integral::spherical_transform	(	int	l,
		int	inv = `0`,
		int	subl = `-1`
	)		`[pure 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.

Implemented in sc::IntegralCCA, sc::IntegralLibint2, sc::IntegralCints, and sc::IntegralV3.

virtual size_t sc::Integral::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 in sc::IntegralCints, and sc::IntegralLibint2.

virtual size_t sc::Integral::storage_required_eri_deriv	(	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 derivative electron repulsion integrals.

virtual size_t sc::Integral::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 in sc::IntegralLibint2.

virtual size_t sc::Integral::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 in sc::IntegralLibint2.

virtual size_t sc::Integral::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 in sc::IntegralLibint2.

virtual size_t sc::Integral::storage_required_grt	(	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 linear R12 integrals.

Reimplemented in sc::IntegralCints.

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

src/lib/chemistry/qc/basis/integral.h

Public Types

Public Member Functions

Static Public Member Functions

Protected Types

Protected Member Functions

Protected Attributes

Friends

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation