MADNESS 0.10.1
Public Member Functions | Public Attributes | List of all members
CalculationParameters Struct Reference
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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

◆ 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 main(), 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().


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