madness::ContractedGaussianShell Class Reference

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)

Detailed Description

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

Constructor & Destructor Documentation

madness::ContractedGaussianShell::ContractedGaussianShell ( )

inline

madness::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 madness::ContractedGaussianShell::angular_momentum ( ) const

inline

Returns the shell angular momentum.

Referenced by operator<<(), and madness::operator<<().

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 eval_radial(), mpfr::fabs(), and R.

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

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

inline

Evaluates the radial part of the contracted function.

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

Referenced by ContractedGaussianShell::eval(), and eval().

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

inline

Returns a const reference to the coefficients.

Referenced by operator<<(), and madness::operator<<().

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

inline

Returns a string description of the basis function type.

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

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

inline

Returns a const reference to the exponents.

Referenced by operator<<(), and madness::operator<<().

int madness::ContractedGaussianShell::nbf ( ) const

inline

Returns the number of basis functions in the shell.

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

int madness::ContractedGaussianShell::nprim ( ) const

inline

Returns the number of primitives in the contraction.

Referenced by operator<<(), and madness::operator<<().

double madness::ContractedGaussianShell::rangesq ( ) const

inline

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

Referenced by AtomicBasisFunction::rangesq().

template<typename Archive >

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

inline

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

• chem/molecularbasis.h