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. 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...

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 () 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

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. More...

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

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

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 >	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. More...

virtual Ref< OneBodyInt >	efield (const Ref< IntParamsOrigin > &O)=0
	Return a OneBodyInt that computes the electric field integrals at specified point. More...

virtual 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...

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

virtual Ref< OneBodyInt >	quadrupole (const Ref< IntParamsOrigin > &O=0)=0
	Return a OneBodyInt that computes electric quadrupole moment integrals, i.e. 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 DEPRECATED 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 DEPRECATED 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 DEPRECATED Ref< TwoBodyInt >	electron_repulsion ()
	Return a TwoBodyInt that computes electron repulsion integrals. More...

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

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...

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 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 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_

SolidHarmonicsOrdering	sharmorder_

size_t	storage_

size_t	storage_used_

Ref< ThreadLock >	tlock_

Ref< MessageGrp >	grp_

Friends
template<int NumCenters>
struct	sc::detail::ERIEvalCreator

template<int NumCenters>
struct	sc::detail::R12EvalCreator

template<int NumCenters>
struct	sc::detail::G12EvalCreator

template<int NumCenters>
struct	sc::detail::G12NCEvalCreator

template<int NumCenters>
struct	sc::detail::G12DKHEvalCreator

template<int NumCenters>
struct	sc::detail::R120G12EvalCreator

template<int NumCenters>
struct	sc::detail::R12m1G12EvalCreator

template<int NumCenters>
struct	sc::detail::G12T1G12EvalCreator

template<int NumCenters>
struct	sc::detail::DeltaFunctionEvalCreator

Detailed Description

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

Member Function Documentation

◆ coulomb()

template<int NumCenters>

Ref< typename TwoBodyIntEvalType<NumCenters>::value > sc::Integral::coulomb ( )

inline

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 Parameters

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

Note: Implementation of this function is optional. The default implementation will throw FeatureNotImplemented . It is implemented in sc::IntegralV3 and sc::IntegralLibint2 .

◆ delta_function()

template<int NumCenters>

Ref< typename TwoBodyIntEvalType<NumCenters>::value > sc::Integral::delta_function ( )

inline

Return the evaluator of two-body integrals with kernel $\delta_3({\bf r}_1 - {\bf r}_2),$ i.e.

a one-electron overlap.

The evaluator will produce a set of integrals described by TwoBodyIntDescrDelta.

Template Parameters

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

Note: Implementation of this function is optional. The default implementation will throw sc::FeatureNotImplemented. Implemented in sc::IntegralLibint2

◆ dipole()

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

pure 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.

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

◆ efield()

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

pure 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()

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

◆ efield_dot_vector()

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

pure virtual

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

See also: efield()

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

◆ efield_gradient()

virtual Ref<OneBodyInt> sc::Integral::efield_gradient ( const Ref< IntParamsOrigin > & O )

virtual

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

The canonical order of integrals in the 6-element sequence is d Ex / dx, d Ex / dy, d Ex / dz, d Ey / dy, d Ey / dz, d Ez / dz,

Parameters

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

Note: only 6 elements are unique since d Ei / d j = d Ej / d i

Reimplemented in sc::IntegralLibint2.

◆ electron_repulsion()

virtual DEPRECATED 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.

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

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

◆ electron_repulsion2()

virtual DEPRECATED Ref<TwoBodyTwoCenterInt> sc::Integral::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 in sc::IntegralLibint2, and 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 DEPRECATED 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.

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

Reimplemented in sc::IntegralLibint2, and 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.

See also: electron_repulsion3()

◆ 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.

◆ g12()

template<int NumCenters>

DEPRECATED 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.

◆ g12dkh()

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.

◆ g12nc()

template<int NumCenters>

DEPRECATED 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.

◆ g12t1g12()

template<int NumCenters>

Ref< typename TwoBodyIntEvalType<NumCenters>::value > sc::Integral::g12t1g12 ( const Ref< IntParamsG12 > & p )

inline

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.

These integrals are, for example, necessary in explicitly correlated methods which use Gaussian geminals.

The evaluator will produce a set of integrals described by TwoBodyNCenterIntDescr<NumCenters,TwoBodyOperSet::G12_T1_G12>.

Template Parameters

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

Note: Implementation of this function is optional. The default implementation will throw FeatureNotImplemented .

◆ grt()

template<int NumCenters>

DEPRECATED 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.

Template Parameters

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

◆ hcore()

virtual Ref<OneBodyInt> sc::Integral::hcore ( )

pure virtual

Return a OneBodyInt that computes the core Hamiltonian integrals.

See also: nuclear()

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

◆ 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.

◆ make_eval()

virtual Ref<TwoBodyIntEval> sc::Integral::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`
	)

virtual

Creates an evaluator for opertype.

Parameters

opertype	the operator type, TwoBodyOper::type
tbinttype	the integral type, TwoBodyIntShape::value
deriv_level	derivative level
b1	basis set on center 1
b2	basis set on center 2
b3	basis set on center 3
b4	basis set on center 4

Returns: number of bytes needed to create an evaluator of the specified type

◆ new_cartesian_iter()

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::IntegralLibint2, and sc::IntegralV3.

◆ new_redundant_cartesian_iter()

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::IntegralLibint2, and sc::IntegralV3.

◆ new_redundant_cartesian_sub_iter()

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::IntegralLibint2, and sc::IntegralV3.

◆ new_spherical_transform_iter()

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::IntegralLibint2, and sc::IntegralV3.

◆ nuclear()

virtual Ref<OneBodyInt> sc::Integral::nuclear ( )

pure 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.

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

◆ p_cross_nuclear_p()

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.

See also: nuclear()

◆ p_dot_nuclear_p()

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.

See also: nuclear()

Reimplemented in sc::IntegralV3.

◆ quadrupole()

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

pure 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.

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

◆ r12_k_g12()

template<int NumCenters>

Ref< typename TwoBodyIntEvalType<NumCenters>::value > sc::Integral::r12_k_g12	(	const Ref< IntParamsG12 > &	p,
		int	k
	)

inline

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.

These integrals are, for example, necessary in explicitly correlated methods which use Gaussian geminals.

The evaluator will produce a set of integrals described by TwoBodyNCenterIntDescr<NumCenters,TwoBodyOperSet::R12_0_G12> for k=0 and TwoBodyNCenterIntDescr<4,TwoBodyOperSet::R12_m1_G12> for k=-1.

Template Parameters

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

Note: Implementation of this function is optional. The default implementation will throw FeatureNotImplemented .

◆ save_data_state()

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::IntegralLibint2, and sc::IntegralV3.

◆ set_basis()

virtual void sc::Integral::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 in sc::IntegralLibint2, and sc::IntegralV3.

Referenced by sc::compute_obints().

◆ shell_rotation()

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.

◆ spherical_transform()

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::IntegralLibint2, and sc::IntegralV3.

◆ storage_required()

virtual size_t sc::Integral::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`
	)

virtual

Reports the approximate amount of memory required, in bytes, to create an evaluator for opertype.

Parameters

opertype	the operator type, TwoBodyOper::type
tbinttype	the integral type, TwoBodyIntShape::value
deriv_level	derivative level
b1	basis set on center 1
b2	basis set on center 2
b3	basis set on center 3
b4	basis set on center 4

Returns: number of bytes needed to create an evaluator of the specified type

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

Member Function Documentation

◆ coulomb()

◆ delta_function()

◆ dipole()

◆ efield()

◆ efield_dot_vector()

◆ efield_gradient()

◆ electron_repulsion()

◆ electron_repulsion2()

◆ electron_repulsion2_deriv()

◆ electron_repulsion3()

◆ electron_repulsion3_deriv()

◆ equiv()

◆ g12()

◆ g12dkh()

◆ g12nc()

◆ g12t1g12()

◆ grt()

◆ hcore()

◆ initial_integral()

◆ make_eval()

◆ new_cartesian_iter()

◆ new_redundant_cartesian_iter()

◆ new_redundant_cartesian_sub_iter()

◆ new_spherical_transform_iter()

◆ nuclear()

◆ p_cross_nuclear_p()

◆ p_dot_nuclear_p()

◆ quadrupole()

◆ r12_k_g12()

◆ save_data_state()

◆ set_basis()

◆ shell_rotation()

◆ spherical_transform()

◆ storage_required()