AtomicBasis Class Reference

Represents multiple shells of contracted gaussians on a single center. More...

#include <molecularbasis.h>

Collaboration diagram for AtomicBasis:

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.
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.
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.
const std::vector< ContractedGaussianShell > &	get_shells () const
	Returns a const reference to the shells.
bool	has_guess_info () const
int	nbf () const
	Returns the number of basis functions on the center.
int	nshell () const
	Returns the number of shells on the center.
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, 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, ContractedGaussianShell::nbf(), 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