#include <onebody.h>

Inheritance diagram for psi::OneBodyAOInt:

Public Member Functions
virtual	~OneBodyAOInt ()

std::shared_ptr< BasisSet >	basis ()
	Basis set on center one. More...

std::shared_ptr< BasisSet >	basis1 ()
	Basis set on center one. More...

std::shared_ptr< BasisSet >	basis2 ()
	Basis set on center two. More...

int	nchunk () const
	Number of chunks. Normally 1, but dipoles (3) quadrupoles (6). More...

void	set_force_cartesian (bool t_f)
	Sets whether we're forcing this object to always generate Cartesian integrals. More...

const double *	buffer () const
	Buffer where the integrals are placed. More...

void	compute_shell (int, int)
	Compute the integrals between basis function in the given shell pair. More...

virtual void	compute (std::vector< SharedMatrix > &result)
	Computes all integrals and stores them in result by default this method throws. More...

virtual bool	has_deriv1 ()
	Does the method provide first derivatives? More...

virtual bool	has_deriv2 ()
	Does the method provide second derivatives? More...

int	deriv () const
	What order of derivative was requested? More...

virtual void	compute_deriv1 (std::vector< SharedMatrix > &result)
	Computes the first derivatives and stores them in result. More...

virtual void	compute_deriv2 (std::vector< SharedMatrix > &result)
	Computes the second derivatives and stores them in result. More...

virtual void	compute_shell_deriv1 (int, int)
	Computes the integrals between basis function in the given shell pair. More...

virtual void	compute_shell_deriv2 (int, int)
	Computes the integrals between basis function in the given shell pair. More...

virtual bool	cloneable () const
	Return true if the clone member can be called. By default returns false. More...

virtual OneBodyAOInt *	clone () const
	Returns a clone of this object. By default throws an exception. More...

Vector3	origin () const
	Returns the origin (useful for properties) More...

void	set_origin (const Vector3 &_origin)
	Set the origin (useful for properties) More...


void	compute (SharedMatrix &result)

Protected Member Functions
	OneBodyAOInt (std::vector< SphericalTransform > &, std::shared_ptr< BasisSet > bs1, std::shared_ptr< BasisSet > bs2, int deriv=0)

virtual void	compute_pair (const GaussianShell &s1, const GaussianShell &s2)=0

virtual void	compute_pair_deriv1 (const GaussianShell &s1, const GaussianShell &s2)

virtual void	compute_pair_deriv2 (const GaussianShell &s1, const GaussianShell &s2)

void	set_chunks (int nchunk)

void	pure_transform (const GaussianShell &, const GaussianShell &, int=1)

void	normalize_am (const GaussianShell &, const GaussianShell &, int nchunk=1)
	Normalize Cartesian functions based on angular momentum. More...

Protected Attributes
std::shared_ptr< BasisSet >	bs1_

std::shared_ptr< BasisSet >	bs2_

std::vector< SphericalTransform > &	spherical_transforms_

Vector3	origin_

double *	buffer_

double *	target_

double *	tformbuf_

bool	force_cartesian_
	Whether we want to always generate Cartesian integrals;. More...

size_t	count_

int	deriv_

int	natom_

int	nchunk_

int	buffer_size_

Constructor & Destructor Documentation

psi::OneBodyAOInt::OneBodyAOInt	(	std::vector< SphericalTransform > &	spherical_transforms,
		std::shared_ptr< BasisSet >	bs1,
		std::shared_ptr< BasisSet >	bs2,
		int	deriv = `0`
	)

protected

psi::OneBodyAOInt::~OneBodyAOInt ( )

virtual

Member Function Documentation

std::shared_ptr< BasisSet > psi::OneBodyAOInt::basis ( )

Basis set on center one.

std::shared_ptr< BasisSet > psi::OneBodyAOInt::basis1 ( )

Basis set on center one.

std::shared_ptr< BasisSet > psi::OneBodyAOInt::basis2 ( )

Basis set on center two.

const double * psi::OneBodyAOInt::buffer ( ) const

Buffer where the integrals are placed.

OneBodyAOInt * psi::OneBodyAOInt::clone ( void ) const

virtual

Returns a clone of this object. By default throws an exception.

bool psi::OneBodyAOInt::cloneable ( ) const

virtual

Return true if the clone member can be called. By default returns false.

void psi::OneBodyAOInt::compute ( SharedMatrix & result )

Computes all integrals and stores them in result

Parameters

result Shared matrix object that will hold the results.

void psi::OneBodyAOInt::compute ( std::vector< SharedMatrix > & result )

virtual

Computes all integrals and stores them in result by default this method throws.

void psi::OneBodyAOInt::compute_deriv1 ( std::vector< SharedMatrix > & result )

virtual

Computes the first derivatives and stores them in result.

Reimplemented in psi::RelPotentialInt, and psi::PotentialInt.

void psi::OneBodyAOInt::compute_deriv2 ( std::vector< SharedMatrix > & result )

virtual

Computes the second derivatives and stores them in result.

Reimplemented in psi::PotentialInt, and psi::RelPotentialInt.

virtual void psi::OneBodyAOInt::compute_pair	(	const GaussianShell &	s1,
		const GaussianShell &	s2
	)

protectedpure virtual

Implemented in psi::ECPInt, psi::EFPMultipolePotentialInt, psi::KineticInt, psi::AngularMomentumInt, psi::NablaInt, psi::TracelessQuadrupoleInt, psi::RelPotentialInt, psi::ElectricFieldInt, psi::PseudospectralInt, psi::DipoleInt, psi::OverlapInt, psi::PotentialInt, psi::MultipoleInt, psi::QuadrupoleInt, and psi::ElectrostaticInt.

void psi::OneBodyAOInt::compute_pair_deriv1	(	const GaussianShell &	s1,
		const GaussianShell &	s2
	)

protectedvirtual

Reimplemented in psi::KineticInt, psi::ElectricFieldInt, psi::RelPotentialInt, psi::PseudospectralInt, psi::DipoleInt, psi::PotentialInt, psi::MultipoleInt, and psi::OverlapInt.

void psi::OneBodyAOInt::compute_pair_deriv2	(	const GaussianShell &	s1,
		const GaussianShell &	s2
	)

protectedvirtual

Reimplemented in psi::KineticInt, psi::RelPotentialInt, psi::PotentialInt, and psi::OverlapInt.

void psi::OneBodyAOInt::compute_shell	(	int	sh1,
		int	sh2
	)

Compute the integrals between basis function in the given shell pair.

void psi::OneBodyAOInt::compute_shell_deriv1	(	int	sh1,
		int	sh2
	)

virtual

Computes the integrals between basis function in the given shell pair.

Reimplemented in psi::PseudospectralInt.

void psi::OneBodyAOInt::compute_shell_deriv2	(	int	i,
		int	j
	)

virtual

Computes the integrals between basis function in the given shell pair.

int psi::OneBodyAOInt::deriv ( ) const

inline

What order of derivative was requested?

virtual bool psi::OneBodyAOInt::has_deriv1 ( )

inlinevirtual

Does the method provide first derivatives?

Reimplemented in psi::PseudospectralInt, psi::PotentialInt, psi::RelPotentialInt, psi::ElectrostaticInt, psi::KineticInt, psi::AngularMomentumInt, psi::NablaInt, psi::ElectricFieldInt, psi::MultipoleInt, psi::DipoleInt, and psi::OverlapInt.

virtual bool psi::OneBodyAOInt::has_deriv2 ( )

inlinevirtual

Does the method provide second derivatives?

Reimplemented in psi::KineticInt, and psi::OverlapInt.

int psi::OneBodyAOInt::nchunk ( ) const

inline

Number of chunks. Normally 1, but dipoles (3) quadrupoles (6).

void psi::OneBodyAOInt::normalize_am	(	const GaussianShell &	,
		const GaussianShell &	,
		int	nchunk = `1`
	)

protected

Normalize Cartesian functions based on angular momentum.

Vector3 psi::OneBodyAOInt::origin ( ) const

inline

Returns the origin (useful for properties)

void psi::OneBodyAOInt::pure_transform	(	const GaussianShell &	s1,
		const GaussianShell &	s2,
		int	chunks = `1`
	)

protected

void psi::OneBodyAOInt::set_chunks ( int nchunk )

inlineprotected

void psi::OneBodyAOInt::set_force_cartesian ( bool t_f )

inline

Sets whether we're forcing this object to always generate Cartesian integrals.

void psi::OneBodyAOInt::set_origin ( const Vector3 & _origin )

inline

Set the origin (useful for properties)

Member Data Documentation

std::shared_ptr<BasisSet> psi::OneBodyAOInt::bs1_

protected

std::shared_ptr<BasisSet> psi::OneBodyAOInt::bs2_

protected

double* psi::OneBodyAOInt::buffer_

protected

int psi::OneBodyAOInt::buffer_size_

protected

size_t psi::OneBodyAOInt::count_

protected

int psi::OneBodyAOInt::deriv_

protected

bool psi::OneBodyAOInt::force_cartesian_

protected

Whether we want to always generate Cartesian integrals;.

int psi::OneBodyAOInt::natom_

protected

int psi::OneBodyAOInt::nchunk_

protected

Vector3 psi::OneBodyAOInt::origin_

protected

std::vector<SphericalTransform>& psi::OneBodyAOInt::spherical_transforms_

protected

double* psi::OneBodyAOInt::target_

protected

double* psi::OneBodyAOInt::tformbuf_

protected

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

Public Member Functions

Protected Member Functions

Protected Attributes

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation