MADNESS: madness::ContractedGaussianShell Class Reference

MADNESS 0.10.1

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)

int	angular_momentum () const
	Returns the shell angular momentum.

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

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

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

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

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

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

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

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

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

Private Member Functions
void	normalize ()

Private Attributes
std::vector< double >	coeff

std::vector< double >	expnt

int	numbf
	Number of basis functions in shell (type+1)*(type+2)/2.

double	rsqmax

int	type
	Angular momentum = 0, 1, 2, ...

Detailed Description

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

Constructor & Destructor Documentation

◆ ContractedGaussianShell() [1/2]

madness::ContractedGaussianShell::ContractedGaussianShell ( )

inline

◆ ContractedGaussianShell() [2/2]

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

inline

References expnt, madness::nonlinear_vector_solver(), normalize(), and rsqmax.

Member Function Documentation

◆ angular_momentum()

int madness::ContractedGaussianShell::angular_momentum ( ) const

inline

Returns the shell angular momentum.

References type.

◆ eval()

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

inline

Evaluates the entire shell returning the incremented result pointer.

References e(), eval_radial(), madness::nonlinear_vector_solver(), numbf, R, and type.

Referenced by madness::AtomicBasisFunction::operator()().

◆ eval_radial()

double madness::ContractedGaussianShell::eval_radial ( double rsq ) const

inline

Evaluates the radial part of the contracted function.

References coeff, expnt, madness::nonlinear_vector_solver(), rsqmax, and sum.

Referenced by eval().

◆ get_coeff()

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

inline

Returns a const reference to the coefficients.

References coeff.

◆ get_desc()

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

inline

Returns a string description of the basis function type.

References MADNESS_ASSERT, madness::nonlinear_vector_solver(), and type.

Referenced by madness::AtomicBasisFunction::get_desc().

◆ get_expnt()

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

inline

Returns a const reference to the exponents.

References expnt.

◆ nbf()

int madness::ContractedGaussianShell::nbf ( ) const

inline

Returns the number of basis functions in the shell.

References numbf.

Referenced by madness::AtomicBasis::get_shell_from_basis_function().

◆ normalize()

void madness::ContractedGaussianShell::normalize ( )

inlineprivate

References coeff, expnt, madness::f, madness::nonlinear_vector_solver(), np, madness::constants::pi, pow(), sum, and type.

Referenced by ContractedGaussianShell().

◆ nprim()

int madness::ContractedGaussianShell::nprim ( ) const

inline

Returns the number of primitives in the contraction.

References coeff.

◆ rangesq()

double madness::ContractedGaussianShell::rangesq ( ) const

inline

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

References rsqmax.

Referenced by madness::AtomicBasisFunction::rangesq().

◆ serialize()

template<typename Archive >

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

inline

References coeff, expnt, numbf, rsqmax, and type.

Member Data Documentation

◆ coeff

std::vector<double> madness::ContractedGaussianShell::coeff

private

Referenced by eval_radial(), get_coeff(), normalize(), nprim(), and serialize().

◆ expnt

std::vector<double> madness::ContractedGaussianShell::expnt

private

Referenced by ContractedGaussianShell(), eval_radial(), get_expnt(), normalize(), and serialize().

◆ numbf

int madness::ContractedGaussianShell::numbf

private

Number of basis functions in shell (type+1)*(type+2)/2.

Referenced by eval(), nbf(), and serialize().

◆ rsqmax

double madness::ContractedGaussianShell::rsqmax

private

Referenced by ContractedGaussianShell(), eval_radial(), rangesq(), and serialize().

◆ type

int madness::ContractedGaussianShell::type

private

Angular momentum = 0, 1, 2, ...

Referenced by angular_momentum(), eval(), get_desc(), normalize(), and serialize().

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

madness/chem/molecularbasis.h