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. More...

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. More...

RedundantCartesianIter *	new_redundant_cartesian_iter (int)
	Return a RedundantCartesianIter object. More...

RedundantCartesianSubIter *	new_redundant_cartesian_sub_iter (int)
	Return a RedundantCartesianSubIter object. More...

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

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

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. More...

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

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. More...

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

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. More...

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

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

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. More...

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

Ref< TwoBodyThreeCenterInt >	electron_repulsion3 ()
	Return a TwoBodyThreeCenterInt that computes electron repulsion integrals. More...

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. More...

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. More...

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`. More...

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. More...

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. More...

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

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

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

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`. More...

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>. More...

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. More...

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. More...

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. More...

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. More...

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. More...

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. More...

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. More...

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 MPQC__NOEXCEPT
	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.

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

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. More...

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...

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. 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 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. More...

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

◆ 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.

◆ hcore()

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

virtual

Return a OneBodyInt that computes the core Hamiltonian integrals.

See also: nuclear()

Implements sc::Integral.

◆ new_cartesian_iter()

CartesianIter* sc::IntegralV3::new_cartesian_iter ( int )

virtual

Return a CartesianIter object.

The caller is responsible for freeing the object.

Implements sc::Integral.

◆ new_redundant_cartesian_iter()

RedundantCartesianIter* sc::IntegralV3::new_redundant_cartesian_iter ( int )

virtual

Return a RedundantCartesianIter object.

The caller is responsible for freeing the object.

Implements sc::Integral.

◆ new_redundant_cartesian_sub_iter()

RedundantCartesianSubIter* sc::IntegralV3::new_redundant_cartesian_sub_iter ( int )

virtual

Return a RedundantCartesianSubIter object.

The caller is responsible for freeing the object.

Implements sc::Integral.

◆ new_spherical_transform_iter()

SphericalTransformIter* sc::IntegralV3::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.

◆ nuclear()

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.

◆ 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.

◆ 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

◆ dipole()

◆ efield()

◆ efield_dot_vector()

◆ electron_repulsion()

◆ electron_repulsion2()

◆ electron_repulsion3()

◆ hcore()

◆ new_cartesian_iter()

◆ new_redundant_cartesian_iter()

◆ new_redundant_cartesian_sub_iter()

◆ new_spherical_transform_iter()

◆ nuclear()

◆ p_dot_nuclear_p()

◆ quadrupole()

◆ save_data_state()

◆ set_basis()

◆ spherical_transform()