IntegralV3 computes integrals between Gaussian basis functions. More...

#include <chemistry/qc/intv3/intv3.h>

Inheritance diagram for sc::IntegralV3:

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.

CartesianOrdering	cartesian_ordering () const
	implements Integral::cartesian_ordering()

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

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 (const Ref< IntParamsOrigin > &)
	Return a OneBodyInt that computes the electric field integrals at specified point.

Ref< OneBodyInt >	efield_dot_vector (const Ref< EfieldDotVectorData > &=0)
	Return a OneBodyInt that computes the electric field integrals at a given position dotted with a given vector.

Ref< OneBodyInt >	dipole (const Ref< IntParamsOrigin > &=0)
	Return a OneBodyInt that computes electric dipole moment integrals, i.e.

Ref< OneBodyInt >	quadrupole (const Ref< IntParamsOrigin > &=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< 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.

Public Member Functions inherited from sc::Integral
	Integral (StateIn &)
	Restore the Integral object from the given StateIn object.

	Integral (const Ref< KeyVal > &)
	Construct the Integral object from the given KeyVal object.

virtual int	equiv (const Ref< Integral > &)
	Returns nonzero if this and the given Integral object have the same integral ordering, normalization conventions, etc.

virtual void	set_storage (size_t i)
	Sets the total amount of storage, in bytes, that is available.

size_t	storage_used () const
	Returns how much storage has been used.

size_t	storage_unused () const
	Returns how much storage was not needed.

virtual size_t	storage_required (TwoBodyOper::type opertype, TwoBodyIntShape::value tbinttype, size_t deriv_level=0, const Ref< GaussianBasisSet > &b1=0, const Ref< GaussianBasisSet > &b2=0, const Ref< GaussianBasisSet > &b3=0, const Ref< GaussianBasisSet > &b4=0)
	Reports the approximate amount of memory required, in bytes, to create an evaluator for `opertype`.

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

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

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 >	efield_gradient (const Ref< IntParamsOrigin > &O)
	Return a OneBodyInt that computes the electric field gradient integrals at specified point.

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

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

virtual Ref< TwoBodyIntEval >	make_eval (TwoBodyOper::type opertype, TwoBodyIntShape::value tbinttype, size_t deriv_level=0, const Ref< GaussianBasisSet > &b1=0, const Ref< GaussianBasisSet > &b2=0, const Ref< GaussianBasisSet > &b3=0, const Ref< GaussianBasisSet > &b4=0)
	Creates an evaluator for `opertype`.

template<int NumCenters>
Ref< typename TwoBodyIntEvalType< NumCenters >::value >	coulomb ()
	Return the evaluator of two-body integrals with Coulomb kernel: $r_{12}^{-1},$ The evaluator will produce a set of integrals described by TwoBodyNCenterIntDescr<NumCenters,TwoBodyOperSet::ERI>.

template<int NumCenters>
DEPRECATED Ref< typename TwoBodyIntEvalType< NumCenters >::value >	grt ()
	Return a 2-body evaluator that computes two-electron integrals specific to linear R12 methods.

template<int NumCenters>
DEPRECATED 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>
DEPRECATED 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.

template<int NumCenters>
Ref< typename TwoBodyIntEvalType< NumCenters >::value >	r12_k_g12 (const Ref< IntParamsG12 > &p, int k)
	Return the evaluator of two-body integrals with kernel $r_{12}^k g_{12}, \, k=-1,0,$ where $g_{12}$ is a geminal described by the IntParamsG12 object.

template<int NumCenters>
Ref< typename TwoBodyIntEvalType< NumCenters >::value >	g12t1g12 (const Ref< IntParamsG12 > &p)
	Return the evaluator of two-body integrals with kernel $[g_{12},[\hat{T}_1,g_{12}]]$ where $g_{12}$ is a geminal described by the IntParamsG12 object.

template<int NumCenters>
Ref< typename TwoBodyIntEvalType< NumCenters >::value >	delta_function ()
	Return the evaluator of two-body integrals with kernel $\delta_3({\bf r}_1 - {\bf r}_2),$ i.e.

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.

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.

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

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

DescribedClass &	operator= (const DescribedClass &)

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

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.

Ref< DescribedClass >	ref ()
	Return this object wrapped up in a Ref smart pointer.

Public Member Functions inherited from sc::RefCount
size_t	identifier () const
	Return the unique identifier for this object that can be compared for different objects of different types.

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
	Return 1 if the object is managed. Otherwise return 0.

Additional Inherited Members
Public Types inherited from sc::Integral
enum	CartesianOrdering { IntV3CartesianOrdering , CCACartesianOrdering , GAMESSCartesianOrdering }
	Describes the ordering of the cartesian functions in a shell.

Static Public Member Functions inherited from sc::Integral
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.

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.

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 Types inherited from sc::Integral
enum	SolidHarmonicsOrdering { MPQCSolidHarmonicsOrdering , CCASolidHarmonicsOrdering }

Protected Member Functions inherited from sc::Integral
	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.

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

RefCount &	operator= (const RefCount &)

Protected Attributes inherited from sc::Integral
Ref< GaussianBasisSet >	bs1_

Ref< GaussianBasisSet >	bs2_

Ref< GaussianBasisSet >	bs3_

Ref< GaussianBasisSet >	bs4_

SolidHarmonicsOrdering	sharmorder_

size_t	storage_

size_t	storage_used_

Ref< ThreadLock >	tlock_

Ref< MessageGrp >	grp_

Detailed Description

IntegralV3 computes integrals between Gaussian basis functions.

Member Function Documentation

◆ cartesian_ordering()

CartesianOrdering sc::IntegralV3::cartesian_ordering ( ) const

inlinevirtual

implements Integral::cartesian_ordering()

Implements sc::Integral.

◆ clone()

Integral * sc::IntegralV3::clone ( )

virtual

Clones the given Integral factory. The new factory may need to have set_basis and set_storage to be called on it.

Implements sc::Integral.

◆ dipole()

Ref< OneBodyInt > sc::IntegralV3::dipole ( const Ref< IntParamsOrigin > & O = 0 )

virtual

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

integrals of the $e (\mathbf{r}-\mathbf{O})$ operator. The canonical order of integrals in a set is x, y, z.

Parameters

O	IntParamsOrigin object that specifies the origin of the multipole expansion; the default is to use the origin of the coordinate system.

Note: Multiply by -1 to obtain electronic electric quadrupole integrals.

Implements sc::Integral.

◆ efield()

Ref< OneBodyInt > sc::IntegralV3::efield ( const Ref< IntParamsOrigin > & O )

virtual

Return a OneBodyInt that computes the electric field integrals at specified point.

The canonical order of integrals in a set is x, y, z (i.e. Ex, Ey, Ey).

Parameters

O	IntParamsOrigin object that specifies the point where the electric field is computed; there is no default.

See also: efield_dot_vector()

Implements sc::Integral.

◆ efield_dot_vector()

Ref< OneBodyInt > sc::IntegralV3::efield_dot_vector ( const Ref< EfieldDotVectorData > & = 0 )

virtual

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

See also: efield()

Implements sc::Integral.

◆ electron_repulsion()

Ref< TwoBodyInt > sc::IntegralV3::electron_repulsion ( )

virtual

Return a TwoBodyInt that computes electron repulsion integrals.

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

Deprecated: Use sc::Integral::coulomb<4>() instead.

Reimplemented from sc::Integral.

◆ electron_repulsion2()

Ref< TwoBodyTwoCenterInt > sc::IntegralV3::electron_repulsion2 ( )

virtual

Return a TwoBodyTwoCenterInt that computes electron repulsion integrals.

If this is not re-implemented it will throw.

Deprecated: Use sc::Integral::coulomb<2>() instead.

Reimplemented from sc::Integral.

◆ electron_repulsion3()

Ref< TwoBodyThreeCenterInt > sc::IntegralV3::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.

Deprecated: Use sc::Integral::coulomb<3>() instead.

Reimplemented from sc::Integral.

◆ electron_repulsion_deriv()

Ref< TwoBodyDerivInt > sc::IntegralV3::electron_repulsion_deriv ( )

virtual

Return a TwoBodyDerivInt that computes electron repulsion derivatives.

Reimplemented from sc::Integral.

◆ hcore()

Ref< OneBodyInt > sc::IntegralV3::hcore ( )

virtual

Return a OneBodyInt that computes the core Hamiltonian integrals.

See also: nuclear()

Implements sc::Integral.

◆ hcore_deriv()

Ref< OneBodyDerivInt > sc::IntegralV3::hcore_deriv ( )

virtual

Return a OneBodyDerivInt that computes core Hamiltonian derivatives.

Implements sc::Integral.

◆ kinetic()

Ref< OneBodyInt > sc::IntegralV3::kinetic ( )

virtual

Return a OneBodyInt that computes the kinetic energy.

Implements sc::Integral.

Ref< OneBodyInt > sc::IntegralV3::nuclear ( )

virtual

Return a OneBodyInt that computes the nuclear repulsion integrals.

Note: Charges from the Molecule of basis1 are used. If basis2->molecule() is not not identical to basis1->molecule() (even if not same object), then the charges of both molecules are used.

Implements sc::Integral.

◆ nuclear_deriv()

Ref< OneBodyDerivInt > sc::IntegralV3::nuclear_deriv ( )

virtual

Return a OneBodyDerivInt that computes nuclear repulsion derivatives.

Implements sc::Integral.

◆ overlap()

Ref< OneBodyInt > sc::IntegralV3::overlap ( )

virtual

Return a OneBodyInt that computes the overlap.

Implements sc::Integral.

◆ overlap_deriv()

Ref< OneBodyDerivInt > sc::IntegralV3::overlap_deriv ( )

virtual

Return a OneBodyDerivInt that computes overlap derivatives.

Implements sc::Integral.

◆ p4()

Ref< OneBodyInt > sc::IntegralV3::p4 ( )

virtual

Return a OneBodyInt that computes $p^4 = (\bar{p} \cdot \bar{p})^2$ .

Implements sc::Integral.

◆ p_dot_nuclear_p()

Ref< OneBodyInt > sc::IntegralV3::p_dot_nuclear_p ( )

virtual

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

See also: nuclear()

Reimplemented from sc::Integral.

◆ point_charge()

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.

◆ point_charge1()

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.

◆ quadrupole()

Ref< OneBodyInt > sc::IntegralV3::quadrupole ( const Ref< IntParamsOrigin > & O = 0 )

virtual

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

integrals of the $e (\mathbf{r}-\mathbf{O}) \otimes (\mathbf{r}-\mathbf{O})$ operator. The canonical order of integrals in a set is x^2, xy, xz, y^2, yz, z^2.

Parameters

O	IntParamsOrigin object that specifies the origin of the multipole expansion; the default is to use the origin of the coordinate system

Note: These are not traceless quadrupole integrals!!; Multiply by -1 to obtain electronic electric quadrupole integrals.

Implements sc::Integral.

◆ save_data_state()

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.

◆ set_basis()

void sc::IntegralV3::set_basis	(	const Ref< GaussianBasisSet > &	b1,
		const Ref< GaussianBasisSet > &	b2 = 0,
		const Ref< GaussianBasisSet > &	b3 = 0,
		const Ref< GaussianBasisSet > &	b4 = 0 )

virtual

Set the basis set for each center.

Parameters

[in]	b1	basis set on center 1; there is no default
[in]	b2	basis set on center 2; if null, will use b1
[in]	b3	basis set on center 3; if null, will use b2
[in]	b4	basis set on center 4; if null, will use b3

Reimplemented from sc::Integral.

◆ spherical_transform()

const SphericalTransform * sc::IntegralV3::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/qc/intv3/intv3.h

Public Member Functions

Additional Inherited Members

Detailed Description

Member Function Documentation

◆ cartesian_ordering()

◆ clone()

◆ dipole()

◆ efield()

◆ efield_dot_vector()

◆ electron_repulsion()

◆ electron_repulsion2()

◆ electron_repulsion3()

◆ electron_repulsion_deriv()

◆ hcore()

◆ hcore_deriv()

◆ kinetic()

◆ kinetic_deriv()

◆ new_cartesian_iter()

◆ new_redundant_cartesian_iter()

◆ new_redundant_cartesian_sub_iter()

◆ new_spherical_transform_iter()

◆ nuclear()

◆ nuclear_deriv()

◆ overlap()

◆ overlap_deriv()

◆ p4()

◆ p_dot_nuclear_p()

◆ point_charge()

◆ point_charge1()

◆ quadrupole()

◆ save_data_state()

◆ set_basis()

◆ spherical_transform()