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)
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 Tensor< double > &	get_avec () const
const Tensor< double > &	get_bvec () const
const Tensor< double > &	get_dmat () const
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...
const std::vector< ContractedGaussianShell > &	get_shells () const
	Returns a const reference to the shells. More...
bool	has_guess_info () const
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...
template<typename Archive >
void	serialize (Archive &ar)
void	set_guess_info (const Tensor< double > &dmat, const Tensor< double > &avec, const Tensor< double > &bvec)

Private Attributes
Tensor< double >	avec
Tensor< double >	bvec
Tensor< double >	dmat
std::vector< ContractedGaussianShell >	g
int	numbf
double	rmaxsq

Detailed Description

Represents multiple shells of contracted gaussians on a single center.

Constructor & Destructor Documentation

AtomicBasis() [1/2]

AtomicBasis::AtomicBasis ( )

inline

AtomicBasis() [2/2]

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

inline

References g, max, numbf, and rmaxsq.

Member Function Documentation

eval()

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.

References g, MADNESS_ASSERT, numbf, and rmaxsq.

Referenced by eval_guess_density().

eval_guess_density()

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 dmat, eval(), has_guess_info(), MADNESS_ASSERT, numbf, p(), madness::Tensor< T >::ptr(), rmaxsq, and sum.

get_avec()

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

inline

References avec.

get_bvec()

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

inline

References bvec.

get_dmat()

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

inline

References dmat.

get_shell_from_basis_function()

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 g, MADNESS_EXCEPTION, and nbf().

get_shells()

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

inline

Returns a const reference to the shells.

References g.

has_guess_info()

bool AtomicBasis::has_guess_info ( ) const

inline

References dmat, and madness::BaseTensor::size().

Referenced by eval_guess_density().

nbf()

int AtomicBasis::nbf ( ) const

inline

Returns the number of basis functions on the center.

References numbf.

Referenced by get_shell_from_basis_function().

nshell()

int AtomicBasis::nshell ( ) const

inline

Returns the number of shells on the center.

References g.

serialize()

template<typename Archive >

void AtomicBasis::serialize ( Archive &  ar )

inline

References avec, bvec, dmat, g, numbf, and rmaxsq.

set_guess_info()

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

inline

References avec, bvec, copy(), and dmat.

Member Data Documentation

avec

Tensor<double> AtomicBasis::avec

private

Referenced by get_avec(), serialize(), and set_guess_info().

bvec

Tensor<double> AtomicBasis::bvec

private

Referenced by get_bvec(), serialize(), and set_guess_info().

dmat

Tensor<double> AtomicBasis::dmat

private

Referenced by eval_guess_density(), get_dmat(), has_guess_info(), serialize(), and set_guess_info().

g

std::vector<ContractedGaussianShell> AtomicBasis::g

private

Referenced by AtomicBasis(), eval(), get_shell_from_basis_function(), get_shells(), nshell(), and serialize().

numbf

int AtomicBasis::numbf

private

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

rmaxsq

double AtomicBasis::rmaxsq

private

Referenced by AtomicBasis(), eval(), eval_guess_density(), and serialize().

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

• apps/periodic_old/molecularbasis.h