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

#include <molecularbasis.h>

Public Member Functions
	AtomicBasis ()

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

void	set_guess_info (const Tensor< double > &dmat, const Tensor< double > &avec, const Tensor< double > &bvec)

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...

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

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

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...

bool	has_guess_info () const

const Tensor< double > &	get_dmat () const

const Tensor< double > &	get_avec () const

const Tensor< double > &	get_bvec () const

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

	AtomicBasis ()

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

void	set_guess_info (const Tensor< double > &dmat, const Tensor< double > &avec, const Tensor< double > &bvec)

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...

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

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

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...

bool	has_guess_info () const

const Tensor< double > &	get_dmat () const

const Tensor< double > &	get_avec () const

const Tensor< double > &	get_bvec () const

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

	AtomicBasis ()

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

void	set_guess_info (const Tensor< double > &dmat, const Tensor< double > &avec, const Tensor< double > &bvec)

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...

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

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

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...

bool	has_guess_info () const

const Tensor< double > &	get_dmat () const

const Tensor< double > &	get_avec () const

const Tensor< double > &	get_bvec () const

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

Detailed Description

Represents multiple shells of contracted gaussians on a single center.

Constructor & Destructor Documentation

AtomicBasis::AtomicBasis ( )

inline

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

inline

References max.

AtomicBasis::AtomicBasis ( )

inline

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

inline

References max.

AtomicBasis::AtomicBasis ( )

inline

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

inline

References max.

Member Function Documentation

double* 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.

double* 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.

double* 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.

double AtomicBasis::eval_guess_density	(	double	x,
		double	y,
		double	z
	)		const

inline

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

References madness::AtomicBasis::eval(), madness::AtomicBasis::has_guess_info(), and mpfr::sum().

double AtomicBasis::eval_guess_density	(	double	x,
		double	y,
		double	z
	)		const

inline

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

References madness::AtomicBasis::eval(), madness::AtomicBasis::has_guess_info(), and mpfr::sum().

double AtomicBasis::eval_guess_density	(	double	x,
		double	y,
		double	z
	)		const

inline

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

References madness::AtomicBasis::eval(), madness::AtomicBasis::has_guess_info(), and mpfr::sum().

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

inline

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

inline

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

inline

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

inline

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

inline

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

inline

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

inline

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

inline

Referenced by operator<<().

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

inline

const ContractedGaussianShell& 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 MADNESS_EXCEPTION, madness::ContractedGaussianShell::nbf(), and madness::AtomicBasis::nbf().

const ContractedGaussianShell& 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 MADNESS_EXCEPTION, madness::ContractedGaussianShell::nbf(), and madness::AtomicBasis::nbf().

const ContractedGaussianShell& 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 MADNESS_EXCEPTION, madness::ContractedGaussianShell::nbf(), and madness::AtomicBasis::nbf().

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

inline

Returns a const reference to the shells.

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

inline

Returns a const reference to the shells.

Referenced by operator<<().

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

inline

Returns a const reference to the shells.

bool AtomicBasis::has_guess_info ( ) const

inline

bool AtomicBasis::has_guess_info ( ) const

inline

Referenced by operator<<().

bool AtomicBasis::has_guess_info ( ) const

inline

int AtomicBasis::nbf ( ) const

inline

Returns the number of basis functions on the center.

int AtomicBasis::nbf ( ) const

inline

Returns the number of basis functions on the center.

int AtomicBasis::nbf ( ) const

inline

Returns the number of basis functions on the center.

int AtomicBasis::nshell ( ) const

inline

Returns the number of shells on the center.

int AtomicBasis::nshell ( ) const

inline

Returns the number of shells on the center.

Referenced by operator<<().

int AtomicBasis::nshell ( ) const

inline

Returns the number of shells on the center.

template<typename Archive >

void AtomicBasis::serialize ( Archive & ar )

inline

template<typename Archive >

void AtomicBasis::serialize ( Archive & ar )

inline

template<typename Archive >

void AtomicBasis::serialize ( Archive & ar )

inline

void AtomicBasis::set_guess_info	(	const Tensor< double > &	dmat,
		const Tensor< double > &	avec,
		const Tensor< double > &	bvec
	)

inline

References madness::copy().

void AtomicBasis::set_guess_info	(	const Tensor< double > &	dmat,
		const Tensor< double > &	avec,
		const Tensor< double > &	bvec
	)

inline

References madness::copy().

void AtomicBasis::set_guess_info	(	const Tensor< double > &	dmat,
		const Tensor< double > &	avec,
		const Tensor< double > &	bvec
	)

inline

References madness::copy().

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

DFcode/molecularbasis.h

Public Member Functions

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation