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

#include <integral.h>

Inheritance diagram for sc::Integral:

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Collaboration diagram for sc::Integral:

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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. More...

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. More...

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_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. More...

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.

virtual CartesianIter *	new_cartesian_iter (int)=0
	Return a CartesianIter object. More...

virtual RedundantCartesianIter *	new_redundant_cartesian_iter (int)=0
	Return a RedundantCartesianIter object. More...

virtual RedundantCartesianSubIter *	new_redundant_cartesian_sub_iter (int)=0
	Return a RedundantCartesianSubIter object. More...

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

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

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. More...

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. More...

virtual Ref< OneBodyInt >	quadrupole (const Ref< DipoleData > &)=0
	Return a OneBodyInt that computes electric quadrupole moment integrals. More...

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. More...

virtual Ref< TwoBodyThreeCenterDerivInt >	electron_repulsion3_deriv ()
	Return a TwoBodyThreeCenterInt that computes electron repulsion integrals. More...

virtual Ref< TwoBodyTwoCenterInt >	electron_repulsion2 ()
	Return a TwoBodyTwoCenterInt that computes electron repulsion integrals. More...

virtual Ref< TwoBodyTwoCenterDerivInt >	electron_repulsion2_deriv ()
	Return a TwoBodyTwoCenterInt that computes electron repulsion integrals. More...

virtual Ref< TwoBodyInt >	electron_repulsion ()=0
	Return a TwoBodyInt that computes electron repulsion integrals.

virtual Ref< TwoBodyDerivInt >	electron_repulsion_deriv ()=0
	Return a TwoBodyDerivInt that computes electron repulsion derivatives.

virtual Ref< TwoBodyInt >	grt ()
	Return a TwoBodyInt that computes two-electron integrals specific to linear R12 methods. More...

Ref< MessageGrp >	messagegrp ()
	Return the MessageGrp used by the integrals objects.

Public Member Functions inherited from sc::SavableState
SavableState &	operator= (const SavableState &)

void	save_state (StateOut &)
	Save the state of the object as specified by the StateOut object. More...

void	save_object_state (StateOut &)
	This can be used for saving state when the exact type of the object is known for both the save and the restore. More...

virtual void	save_vbase_state (StateOut &)
	Save the virtual bases for the object. More...

Public Member Functions inherited from sc::DescribedClass
	DescribedClass (const DescribedClass &)

DescribedClass &	operator= (const DescribedClass &)

ClassDesc *	class_desc () const throw ()
	This returns the unique pointer to the ClassDesc corresponding to the given type_info object. More...

const char *	class_name () const
	Return the name of the object's exact type.

int	class_version () const
	Return the version of the class.

virtual void	print (std::ostream &=ExEnv::out0()) const
	Print the object.

Public Member Functions inherited from sc::RefCount
int	lock_ptr () const
	Lock this object.

int	unlock_ptr () const
	Unlock this object.

void	use_locks (bool inVal)
	start and stop using locks on this object

refcount_t	nreference () const
	Return the reference count.

refcount_t	reference ()
	Increment the reference count and return the new count.

refcount_t	dereference ()
	Decrement the reference count and return the new count.

int	managed () const

void	unmanage ()
	Turn off the reference counting mechanism for this object. More...

int	managed () const
	Return 1 if the object is managed. Otherwise return 0.

Public Member Functions inherited from sc::Identity
Identifier	identifier ()
	Return the Identifier for this argument. More...

Static Public Member Functions
static Integral *	initial_integral (int &argc, char **argv)
	Create an integral factory. More...

static void	set_default_integral (const Ref< Integral > &)
	Specifies a new default Integral factory.

static Integral *	get_default_integral ()
	Returns the default Integral factory.

Static Public Member Functions inherited from sc::SavableState
static void	save_state (SavableState *s, StateOut &)

static SavableState *	restore_state (StateIn &si)
	Restores objects saved with save_state. More...

static SavableState *	key_restore_state (StateIn &si, const char *keyword)
	Like restore_state, but keyword is used to override values while restoring.

static SavableState *	dir_restore_state (StateIn &si, const char objectname, const char keyword=0)

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 Member Functions inherited from sc::SavableState
	SavableState (const SavableState &)

	SavableState (StateIn &)
	Each derived class StateIn CTOR handles the restore corresponding to calling save_object_state, save_vbase_state, and save_data_state listed above. More...

Protected Member Functions inherited from sc::RefCount
	RefCount (const RefCount &)

RefCount &	operator= (const RefCount &)

Protected Attributes
Ref< GaussianBasisSet >	bs1_

Ref< GaussianBasisSet >	bs2_

Ref< GaussianBasisSet >	bs3_

Ref< GaussianBasisSet >	bs4_

size_t	storage_

size_t	storage_used_

Ref< MessageGrp >	grp_

Detailed Description

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

Member Function Documentation

◆ dipole()

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

pure virtual

Return a OneBodyInt that computes electric dipole moment integrals.

The canonical order of integrals in a set is x, y, z.

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

◆ electron_repulsion2()

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::IntegralV3.

◆ electron_repulsion2_deriv()

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.

◆ electron_repulsion3()

virtual Ref<TwoBodyThreeCenterInt> sc::Integral::electron_repulsion3 ( )

virtual

Return a TwoBodyThreeCenterInt that computes electron repulsion integrals.

If this is not re-implemented it will throw.

Reimplemented in sc::IntegralV3.

◆ electron_repulsion3_deriv()

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.

◆ equiv()

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.

◆ grt()

virtual Ref<TwoBodyInt> sc::Integral::grt ( )

virtual

Return a TwoBodyInt 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. Implementation for this kind of TwoBodyInt is optional.

Reimplemented in sc::IntegralCints.

◆ initial_integral()

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.