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

Constructor & Destructor Documentation

CalculationParameters()

CalculationParameters::CalculationParameters ( )

inline

Member Function Documentation

print_info()

void CalculationParameters::print_info ( )

inline

References madness::CalculationParameters::dconv(), delta, eprec, madness::CalculationParameters::L(), madness::CalculationParameters::lo(), madness::CalculationParameters::maxiter(), madness::plot(), madness::QCCalculationParametersBase::print(), and thresh.

read_file()

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

inline

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

serialize()

template<typename Archive >

void CalculationParameters::serialize ( Archive &  ar )

inline

References madness::CalculationParameters::dconv(), delta, eprec, madness::CalculationParameters::L(), madness::CalculationParameters::lo(), madness::CalculationParameters::maxiter(), and thresh.

Member Data Documentation

dconv

double CalculationParameters::dconv

conversion criteria

delta

double CalculationParameters::delta

step size to calc numerical derivative of residual

eprec

double CalculationParameters::eprec

precision of smoothing parameter

L

double CalculationParameters::L

box size

lo

double CalculationParameters::lo

smallest length scale we need to resolve

maxiter

int CalculationParameters::maxiter

max number of iteration

nio

int CalculationParameters::nio

number of I/O node

nonlinear

bool CalculationParameters::nonlinear

if true do non linear optimization

plot

bool CalculationParameters::plot

if true plot vmo or umo

symbol

std::string CalculationParameters::symbol

symbol of target atom

thresh

double CalculationParameters::thresh

truncation threshold

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

• mcpfit.cc