madness::AtomicBasis Class Reference

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)

Detailed Description

Represents multiple shells of contracted gaussians on a single center.

Constructor & Destructor Documentation

madness::AtomicBasis::AtomicBasis ( )

inline

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

inline

References max.

Member Function Documentation

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.

Referenced by AtomicBasis::eval_guess_density(), and eval_guess_density().

double madness::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 eval(), has_guess_info(), and mpfr::sum().

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

inline

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

inline

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

inline

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

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 MADNESS_EXCEPTION, madness::ContractedGaussianShell::nbf(), and nbf().

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

inline

Returns a const reference to the shells.

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

bool madness::AtomicBasis::has_guess_info ( ) const

inline

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

int madness::AtomicBasis::nbf ( ) const

inline

Returns the number of basis functions on the center.

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

int madness::AtomicBasis::nshell ( ) const

inline

Returns the number of shells on the center.

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

template<typename Archive >

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

inline

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

inline

References madness::copy().

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

• chem/molecularbasis.h