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

#include <molecularbasis.h>

Collaboration diagram for madness::AtomicBasis:

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. More...

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. More...

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. More...

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

bool	has_guess_info () const

bool	has_guesspsp_info () const

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

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

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, max, 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 madness::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, 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
	)