CalculationParameters Struct Reference

Collaboration diagram for CalculationParameters:

Public Member Functions
	CalculationParameters ()
void	print_info ()
void	read_file (const std::string filename)
template<typename Archive >
void	serialize (Archive &ar)

Public Attributes
double	dconv
	conversion criteria
double	delta
	step size to calc numerical derivative of residual
double	eprec
	precision of smoothing parameter
double	L
	box size
double	lo
	smallest length scale we need to resolve
int	maxiter
	max number of iteration
int	nio
	number of I/O node
bool	nonlinear
	if true do non linear optimization
bool	plot
	if true plot vmo or umo
std::string	symbol
	symbol of target atom
double	thresh
	truncation threshold

Constructor & Destructor Documentation

CalculationParameters()

CalculationParameters::CalculationParameters ( )

inline

Member Function Documentation

print_info()

void CalculationParameters::print_info ( )

inline

References dconv, delta, eprec, L, lo, maxiter, nio, nonlinear, plot, print(), symbol, and thresh.

Referenced by read_file().

read_file()

void CalculationParameters::read_file ( const std::string  filename )

inline

References dconv, delta, madness::f, madness::filename, L, maxiter, nio, nonlinear, plot, print_info(), symbol, and thresh.

serialize()

template<typename Archive >

void CalculationParameters::serialize ( Archive &  ar )

inline

References dconv, delta, eprec, L, lo, maxiter, nio, symbol, and thresh.

Member Data Documentation

dconv

double CalculationParameters::dconv

conversion criteria

Referenced by print_info(), read_file(), and serialize().

delta

double CalculationParameters::delta

step size to calc numerical derivative of residual

Referenced by print_info(), read_file(), and serialize().

eprec

double CalculationParameters::eprec

precision of smoothing parameter

Referenced by print_info(), and serialize().

L

double CalculationParameters::L

box size

Referenced by print_info(), read_file(), and serialize().

lo

double CalculationParameters::lo

smallest length scale we need to resolve

Referenced by print_info(), and serialize().

maxiter

int CalculationParameters::maxiter

max number of iteration

Referenced by print_info(), read_file(), and serialize().

nio

int CalculationParameters::nio

number of I/O node

Referenced by print_info(), read_file(), and serialize().

nonlinear

bool CalculationParameters::nonlinear

if true do non linear optimization

Referenced by print_info(), and read_file().

plot

bool CalculationParameters::plot

if true plot vmo or umo

Referenced by print_info(), and read_file().

symbol

std::string CalculationParameters::symbol

symbol of target atom

Referenced by print_info(), read_file(), and serialize().

thresh

double CalculationParameters::thresh

truncation threshold

Referenced by print_info(), read_file(), and serialize().

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

• mcpfit.cc