Represents a single shell of contracted, Cartesian, Gaussian primitives. More...

#include <molecularbasis.h>

Public Member Functions
	ContractedGaussianShell ()

	ContractedGaussianShell (int type, const std::vector< double > &coeff, const std::vector< double > &expnt, bool donorm=true)

double	rangesq () const
	Returns square of the distance beyond which function is less than 1e-8. More...

double	eval_radial (double rsq) const
	Evaluates the radial part of the contracted function. More...

double *	eval (double rsq, double x, double y, double z, double *bf) const
	Evaluates the entire shell returning the incremented result pointer. More...

int	angular_momentum () const
	Returns the shell angular momentum. More...

int	nbf () const
	Returns the number of basis functions in the shell. More...

int	nprim () const
	Returns the number of primitives in the contraction. More...

const std::vector< double > &	get_coeff () const
	Returns a const reference to the coefficients. More...

const std::vector< double > &	get_expnt () const
	Returns a const reference to the exponents. More...

const char *	get_desc (int ibf) const
	Returns a string description of the basis function type. More...

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

	ContractedGaussianShell ()

	ContractedGaussianShell (int type, const std::vector< double > &coeff, const std::vector< double > &expnt, bool donorm=true)

double	rangesq () const
	Returns square of the distance beyond which function is less than 1e-8. More...

double	eval_radial (double rsq) const
	Evaluates the radial part of the contracted function. More...

double *	eval (double rsq, double x, double y, double z, double *bf) const
	Evaluates the entire shell returning the incremented result pointer. More...

int	angular_momentum () const
	Returns the shell angular momentum. More...

int	nbf () const
	Returns the number of basis functions in the shell. More...

int	nprim () const
	Returns the number of primitives in the contraction. More...

const std::vector< double > &	get_coeff () const
	Returns a const reference to the coefficients. More...

const std::vector< double > &	get_expnt () const
	Returns a const reference to the exponents. More...

const char *	get_desc (int ibf) const
	Returns a string description of the basis function type. More...

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

	ContractedGaussianShell ()

	ContractedGaussianShell (int type, const std::vector< double > &coeff, const std::vector< double > &expnt, bool donorm=true)

double	rangesq () const
	Returns square of the distance beyond which function is less than 1e-8. More...

double	eval_radial (double rsq) const
	Evaluates the radial part of the contracted function. More...

double *	eval (double rsq, double x, double y, double z, double *bf) const
	Evaluates the entire shell returning the incremented result pointer. More...

int	angular_momentum () const
	Returns the shell angular momentum. More...

int	nbf () const
	Returns the number of basis functions in the shell. More...

int	nprim () const
	Returns the number of primitives in the contraction. More...

const std::vector< double > &	get_coeff () const
	Returns a const reference to the coefficients. More...

const std::vector< double > &	get_expnt () const
	Returns a const reference to the exponents. More...

const char *	get_desc (int ibf) const
	Returns a string description of the basis function type. More...

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

Detailed Description

Represents a single shell of contracted, Cartesian, Gaussian primitives.

Constructor & Destructor Documentation

ContractedGaussianShell::ContractedGaussianShell ( )

inline

ContractedGaussianShell::ContractedGaussianShell	(	int	type,
		const std::vector< double > &	coeff,
		const std::vector< double > &	expnt,
		bool	donorm = `true`
	)

inline

References mpfr::min().

ContractedGaussianShell::ContractedGaussianShell ( )

inline

ContractedGaussianShell::ContractedGaussianShell	(	int	type,
		const std::vector< double > &	coeff,
		const std::vector< double > &	expnt,
		bool	donorm = `true`
	)

inline

References mpfr::min().

ContractedGaussianShell::ContractedGaussianShell ( )

inline

ContractedGaussianShell::ContractedGaussianShell	(	int	type,
		const std::vector< double > &	coeff,
		const std::vector< double > &	expnt,
		bool	donorm = `true`
	)

inline

References mpfr::min().

Member Function Documentation

int ContractedGaussianShell::angular_momentum ( ) const

inline

Returns the shell angular momentum.

int ContractedGaussianShell::angular_momentum ( ) const

inline

Returns the shell angular momentum.

int ContractedGaussianShell::angular_momentum ( ) const

inline

Returns the shell angular momentum.

Referenced by operator<<().

double* ContractedGaussianShell::eval	(	double	rsq,
		double	x,
		double	y,
		double	z,
		double *	bf
	)		const

inline

Evaluates the entire shell returning the incremented result pointer.

References madness::ContractedGaussianShell::eval_radial(), mpfr::fabs(), and R.

double* ContractedGaussianShell::eval	(	double	rsq,
		double	x,
		double	y,
		double	z,
		double *	bf
	)		const

inline

Evaluates the entire shell returning the incremented result pointer.

References madness::ContractedGaussianShell::eval_radial(), mpfr::fabs(), and R.

double* ContractedGaussianShell::eval	(	double	rsq,
		double	x,
		double	y,
		double	z,
		double *	bf
	)		const

inline

Evaluates the entire shell returning the incremented result pointer.

References madness::ContractedGaussianShell::eval_radial(), mpfr::fabs(), and R.

double ContractedGaussianShell::eval_radial ( double rsq ) const

inline

Evaluates the radial part of the contracted function.

References mpfr::exp(), and mpfr::sum().

double ContractedGaussianShell::eval_radial ( double rsq ) const

inline

Evaluates the radial part of the contracted function.

References mpfr::exp(), and mpfr::sum().

double ContractedGaussianShell::eval_radial ( double rsq ) const

inline

Evaluates the radial part of the contracted function.

References mpfr::exp(), and mpfr::sum().

const std::vector<double>& ContractedGaussianShell::get_coeff ( ) const

inline

Returns a const reference to the coefficients.

const std::vector<double>& ContractedGaussianShell::get_coeff ( ) const

inline

Returns a const reference to the coefficients.

const std::vector<double>& ContractedGaussianShell::get_coeff ( ) const

inline

Returns a const reference to the coefficients.

Referenced by operator<<().

const char* ContractedGaussianShell::get_desc ( int ibf ) const

inline

Returns a string description of the basis function type.

const char* ContractedGaussianShell::get_desc ( int ibf ) const

inline

Returns a string description of the basis function type.

const char* ContractedGaussianShell::get_desc ( int ibf ) const

inline

Returns a string description of the basis function type.

const std::vector<double>& ContractedGaussianShell::get_expnt ( ) const

inline

Returns a const reference to the exponents.

const std::vector<double>& ContractedGaussianShell::get_expnt ( ) const

inline

Returns a const reference to the exponents.

const std::vector<double>& ContractedGaussianShell::get_expnt ( ) const

inline

Returns a const reference to the exponents.

Referenced by operator<<().

int ContractedGaussianShell::nbf ( ) const

inline

Returns the number of basis functions in the shell.

int ContractedGaussianShell::nbf ( ) const

inline

Returns the number of basis functions in the shell.

int ContractedGaussianShell::nbf ( ) const

inline

Returns the number of basis functions in the shell.

int ContractedGaussianShell::nprim ( ) const

inline

Returns the number of primitives in the contraction.

int ContractedGaussianShell::nprim ( ) const

inline

Returns the number of primitives in the contraction.

int ContractedGaussianShell::nprim ( ) const

inline

Returns the number of primitives in the contraction.

Referenced by operator<<().

double ContractedGaussianShell::rangesq ( ) const

inline

Returns square of the distance beyond which function is less than 1e-8.

double ContractedGaussianShell::rangesq ( ) const

inline

Returns square of the distance beyond which function is less than 1e-8.

double ContractedGaussianShell::rangesq ( ) const

inline

Returns square of the distance beyond which function is less than 1e-8.

template<typename Archive >

void ContractedGaussianShell::serialize ( Archive & ar )

inline

template<typename Archive >

void ContractedGaussianShell::serialize ( Archive & ar )

inline

template<typename Archive >

void ContractedGaussianShell::serialize ( Archive & ar )

inline

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