GauShell Class Reference

#include <haatombasis.h>

List of all members.

Public Member Functions
	GauShell (int new_l_ang, const int NGauss)
	GauShell (int new_l_ang, const HaMat_double &cf_new)
int	GetL () const
	Get Angular momentum of the shell.
const char *	GetShellSymbol () const
	Get a symbol corresponding to a shell type.
const char *	GetShellFunSymbol (int ifun)
	Get Symbol of function ifun of the shell (1-based).
int	GetNBfunc () const
	return a number of basis functions in the shell
int	GetNBfuncCart () const
	Compute the number basis functions if converted to Cartesian Basis Functions.
int	GetNumGauss (void) const
	return the number of contracted Gaussians in the shell
bool	SetNumGauss (const int NGauss)
	set the number of Contracted gaussians
bool	SetCoef (const double *NewCoef)
	set gaussian exponents and contraction coefficients
bool	SetCoef (const HaMat_double &new_cf_mat)
	set gaussian exponents and contraction coefficients
const HaMat_double &	GetCoef () const
	get gaussian exponents and contraction coefficients
double	GetExp (int ig)
	Get Exponent of a Gaussian component ( 1-based index).
double	GetCoef (int ig)
	Get Expansion coef of the Gaussian component ( 1-based index).
void	SaveGaussianInp (ostream &os) const
	Save Shell description as an input for Gaussian.
bool	operator== (const GauShell &rhs) const
	test if two shells are identical
bool	operator< (const GauShell &rhs) const
double	FunPointVal (const double x, const double y, const double z, const double *coef, const int num_coef) const
int	Normalize ()
	Normalize shell coefficients.
Protected Member Functions
bool	DestroyCoef ()
Protected Attributes
bool	spherical_fun_flag
	flag to use spherical ( D_x2-y2, D_z2 etc ) or coordinate Gaussian Basis functions
int	l_ang
	Angular momentum of the shell.
int	NumGauss
	number of elemental Gaussian Functions in Shell
HaMat_double	coef
	an array of gaussian exponents and contraction coefficients coef(2,NumGauss) exp and expansion coef

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Detailed Description

Class to represent a group of Gaussian Basis functions with the same radial functions and different angular dependence

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Member Function Documentation

bool GauShell::SetCoef (  const double *  NewCoef  )

set gaussian exponents and contraction coefficients set gaussian contraction coefficients array from array NewCoef(2,NumGauss) which contains sequentially contraction coefficients of the shell It is a resposibility of a calling function to ensure NewCoef is valid

double GauShell::FunPointVal (  const double  x, const double  y, const double  z, const double *  coef, const int  num_coef )  const

Parameters: z  Calculate value of the function at (x,y,z) point relative to the center of the shell

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

• haatombasis.h
• haatombasis.cpp

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