Represents multiple shells of contracted gaussians on a single center. More...

#include <molecularbasis.h>

Collaboration diagram for madness::AtomicBasis:

[legend]

Public Member Functions
	AtomicBasis ()

	AtomicBasis (const std::vector< ContractedGaussianShell > &g)

double *	eval (double x, double y, double z, double *bf) const
	Evaluates the basis functions at point x, y, z relative to atomic center.

double	eval_guess_density (double x, double y, double z, bool pspat) const
	Evaluates the guess atomic density at point x, y, z relative to atomic center.

const Tensor< double > &	get_aeps () const

const Tensor< double > &	get_aocc () const

const Tensor< double > &	get_aoccpsp () const

const Tensor< double > &	get_avec () const

const Tensor< double > &	get_beps () const

const Tensor< double > &	get_bocc () const

const Tensor< double > &	get_boccpsp () const

const Tensor< double > &	get_bvec () const

const Tensor< double > &	get_dmat () const

const Tensor< double > &	get_dmatpsp () const

const ContractedGaussianShell &	get_shell_from_basis_function (int ibf, int &ibf_in_shell) const
	Return shell that contains basis function ibf and also return index of function in the shell.

const std::vector< ContractedGaussianShell > &	get_shells () const
	Returns a const reference to the shells.

bool	has_guess_info () const

bool	has_guesspsp_info () const

int	nbf () const
	Returns the number of basis functions on the center.

int	nshell () const
	Returns the number of shells on the center.

template<typename Archive >
void	serialize (Archive &ar)

void	set_aocc (Tensor< double > &occ)

void	set_aoccpsp (Tensor< double > &occ)

void	set_bocc (Tensor< double > &occ)

void	set_boccpsp (Tensor< double > &occ)

void	set_dmat (Tensor< double > &mat)

void	set_dmatpsp (Tensor< double > &mat)

void	set_guess_info (const Tensor< double > &dmat, const Tensor< double > &dmatpsp, const Tensor< double > &avec, const Tensor< double > &bvec, const Tensor< double > &aocc, const Tensor< double > &bocc, const Tensor< double > &aeps, const Tensor< double > &beps, const Tensor< double > &aoccpsp, const Tensor< double > &boccpsp)

Private Attributes
Tensor< double >	aeps

Tensor< double >	aocc

Tensor< double >	aoccpsp

Tensor< double >	avec

Tensor< double >	beps

Tensor< double >	bocc

Tensor< double >	boccpsp

Tensor< double >	bvec

Tensor< double >	dmat

Tensor< double >	dmatpsp

std::vector< ContractedGaussianShell >	g

int	numbf

double	rmaxsq

Detailed Description

Represents multiple shells of contracted gaussians on a single center.

Constructor & Destructor Documentation

◆ AtomicBasis() [1/2]

madness::AtomicBasis::AtomicBasis ( )

inline

◆ AtomicBasis() [2/2]

madness::AtomicBasis::AtomicBasis ( const std::vector< ContractedGaussianShell > & g )

inline

References g, numbf, and rmaxsq.

Member Function Documentation

◆ eval()

double * madness::AtomicBasis::eval	(	double	x,
		double	y,
		double	z,
		double *	bf
	)		const

inline

Evaluates the basis functions at point x, y, z relative to atomic center.

The array bf[] must be large enough to hold nbf() values.

Returned is the incremented pointer.

References g, MADNESS_CHECK, numbf, and rmaxsq.

Referenced by eval_guess_density().

◆ eval_guess_density()

double madness::AtomicBasis::eval_guess_density	(	double	x,
		double	y,
		double	z,
		bool	pspat
	)		const

inline

Evaluates the guess atomic density at point x, y, z relative to atomic center.

References dmat, dmatpsp, eval(), has_guess_info(), MADNESS_ASSERT, numbf, p(), madness::Tensor< T >::ptr(), rmaxsq, and sum.

◆ get_aeps()

const Tensor< double > & madness::AtomicBasis::get_aeps ( ) const

inline

References aeps.

◆ get_aocc()

const Tensor< double > & madness::AtomicBasis::get_aocc ( ) const

inline

References aocc.

◆ get_aoccpsp()

const Tensor< double > & madness::AtomicBasis::get_aoccpsp ( ) const

inline

References aoccpsp.

◆ get_avec()

const Tensor< double > & madness::AtomicBasis::get_avec ( ) const

inline

References avec.

◆ get_beps()

const Tensor< double > & madness::AtomicBasis::get_beps ( ) const

inline

References beps.

◆ get_bocc()

const Tensor< double > & madness::AtomicBasis::get_bocc ( ) const

inline

References bocc.

◆ get_boccpsp()

const Tensor< double > & madness::AtomicBasis::get_boccpsp ( ) const

inline

References boccpsp.

◆ get_bvec()

const Tensor< double > & madness::AtomicBasis::get_bvec ( ) const

inline

References bvec.

◆ get_dmat()

const Tensor< double > & madness::AtomicBasis::get_dmat ( ) const

inline

References dmat.

◆ get_dmatpsp()

const Tensor< double > & madness::AtomicBasis::get_dmatpsp ( ) const

inline

References dmatpsp.

◆ get_shell_from_basis_function()

const ContractedGaussianShell & madness::AtomicBasis::get_shell_from_basis_function	(	int	ibf,
		int &	ibf_in_shell
	)		const

inline

Return shell that contains basis function ibf and also return index of function in the shell.

References g, MADNESS_EXCEPTION, madness::ContractedGaussianShell::nbf(), and nbf().

◆ get_shells()

const std::vector< ContractedGaussianShell > & madness::AtomicBasis::get_shells ( ) const

inline

Returns a const reference to the shells.

References g.

◆ has_guess_info()

bool madness::AtomicBasis::has_guess_info ( ) const

inline

References dmat, and madness::BaseTensor::size().

Referenced by eval_guess_density().

◆ has_guesspsp_info()

bool madness::AtomicBasis::has_guesspsp_info ( ) const

inline

References dmatpsp, and madness::BaseTensor::size().

◆ nbf()

int madness::AtomicBasis::nbf ( ) const

inline

Returns the number of basis functions on the center.

References numbf.

Referenced by get_shell_from_basis_function().

◆ nshell()

int madness::AtomicBasis::nshell ( ) const

inline

Returns the number of shells on the center.

References g.

◆ serialize()

template<typename Archive >

void madness::AtomicBasis::serialize ( Archive & ar )

inline

References aeps, aocc, aoccpsp, avec, beps, bocc, boccpsp, bvec, dmat, dmatpsp, g, numbf, and rmaxsq.

◆ set_aocc()

void madness::AtomicBasis::set_aocc ( Tensor< double > & occ )

inline

References aocc.

◆ set_aoccpsp()

void madness::AtomicBasis::set_aoccpsp ( Tensor< double > & occ )

inline

References aoccpsp.

◆ set_bocc()

void madness::AtomicBasis::set_bocc ( Tensor< double > & occ )

inline

References bocc.

◆ set_boccpsp()

void madness::AtomicBasis::set_boccpsp ( Tensor< double > & occ )

inline

References boccpsp.

◆ set_dmat()

void madness::AtomicBasis::set_dmat ( Tensor< double > & mat )

inline

References dmat.

◆ set_dmatpsp()

void madness::AtomicBasis::set_dmatpsp ( Tensor< double > & mat )

inline

References dmatpsp.

◆ set_guess_info()

void madness::AtomicBasis::set_guess_info	(	const Tensor< double > &	dmat,
		const Tensor< double > &	dmatpsp,
		const Tensor< double > &	avec,
		const Tensor< double > &	bvec,
		const Tensor< double > &	aocc,
		const Tensor< double > &	bocc,
		const Tensor< double > &	aeps,
		const Tensor< double > &	beps,
		const Tensor< double > &	aoccpsp,
		const Tensor< double > &	boccpsp
	)