refpotfunctor Struct Reference

reference potential for the Poisson solver of a Gaussian More...

Public Member Functions
	refpotfunctor (double alpha)
	ctor takes the exponent of the corresponding Gaussian exp(-alpha r^2) More...
double	operator() (const coord_3d &xyz) const

Public Attributes
double	arg
double	exponent
double	prefac
double	sigma

Detailed Description

reference potential for the Poisson solver of a Gaussian

Given a unnormalized Gaussian return the result of the Poisson equation: [ V(r) = \int dr' 1/|r-r'| exp(-alpha r'^2) ] Formulas taken from wikipedia: http://en.wikipedia.org/wiki/Poisson%27s_equation#Potential_of_a_Gaussian_charge_density [ \nabla^2 \phi = \rho \rho(r) = Q * exp(-alpha r^2) \phi(r) = Q * 1/r erf(r/\sqrt{2} \sigma) ] where the Gaussian function is NOT normalized, and alpha = 1/(2 sigma^2)

Constructor & Destructor Documentation

refpotfunctor()

refpotfunctor::refpotfunctor ( double  alpha )

inline

ctor takes the exponent of the corresponding Gaussian exp(-alpha r^2)

References madness::arg(), madness::constants::pi, pow(), and sigma.

Member Function Documentation

operator()()

double refpotfunctor::operator() ( const coord_3d &  xyz ) const

inline

References madness::arg(), and madness::Vector< T, N >::normf().

Member Data Documentation

arg

double refpotfunctor::arg

exponent

double refpotfunctor::exponent

prefac

double refpotfunctor::prefac

sigma

double refpotfunctor::sigma

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

• test_SCFOperators.cc