CorePotential Struct Reference

Represents a core potential. More...

#include <corepotential.h>

Public Member Functions
	CorePotential ()
	CorePotential (const std::vector< int > &l, const std::vector< int > &n, const std::vector< double > &A, const std::vector< double > &alpha)
double	eval (double r) const
double	eval_derivative (double xi, double r) const
std::string	to_string () const
template<typename Archive >
void	serialize (Archive &ar)
	CorePotential ()
	CorePotential (const std::vector< int > &l, const std::vector< int > &n, const std::vector< double > &A, const std::vector< double > &alpha)
double	eval (double r) const
double	eval_derivative (double xi, double r) const
std::string	to_string () const
template<typename Archive >
void	serialize (Archive &ar)

Public Attributes
std::vector< int >	l
	Angular momentum = 0, 1, 2, ... More...
std::vector< int >	n
std::vector< double >	A
std::vector< double >	alpha
double	eprec
double	rcut0
double	rcut

Detailed Description

Represents a core potential.

General Core Potential is able to write down as following form: CorePotential holds these parameters (l,n,A,alpha)

Note: CorePotential::eval() currently ignores `l'. (It means ` ' is always `1'.)

Constructor & Destructor Documentation

CorePotential::CorePotential ( )

inline

CorePotential::CorePotential ( const std::vector< int > &  l, const std::vector< int > &  n, const std::vector< double > &  A, const std::vector< double > &  alpha  )

inline

CorePotential::CorePotential ( )

inline

CorePotential::CorePotential ( const std::vector< int > &  l, const std::vector< int > &  n, const std::vector< double > &  A, const std::vector< double > &  alpha  )

inline

Member Function Documentation

double CorePotential::eval

(

double

r

)

const

Referenced by CorePotentialManager::potential().

double CorePotential::eval

(

double

r

)

const

double CorePotential::eval_derivative	(	double	xi,
		double	r
	)		const

Referenced by CorePotentialManager::potential_derivative().

double CorePotential::eval_derivative	(	double	xi,
		double	r
	)		const

template<typename Archive >

void CorePotential::serialize ( Archive &  ar )

inline

References rcut.

template<typename Archive >

void CorePotential::serialize ( Archive &  ar )

inline

References rcut.

std::string CorePotential::to_string

(

)

const

std::string CorePotential::to_string

(

)

const

Member Data Documentation

std::vector< double > CorePotential::A

std::vector< double > CorePotential::alpha

double CorePotential::eprec

std::vector< int > CorePotential::l

Angular momentum = 0, 1, 2, ...

std::vector< int > CorePotential::n

double CorePotential::rcut

Referenced by serialize().

double CorePotential::rcut0

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

• DFcode/corepotential.h