dftfe::runParameters Class Reference

Namespace which declares the input outer run parameters. More...

#include <runParameters.h>

Public Member Functions
	runParameters ()=default
void	parse_parameters (const std::string &parameter_file)
void	print_parameters ()

Public Attributes
int	verbosity
std::string	solvermode
bool	restart
std::string	restartFilesPath
int	numberOfImages
bool	imageFreeze
double	Kmax
double	Kmin
double	pathThreshold
int	maximumNEBiteration
bool	useDevice
unsigned int	maxLineSearchIterCGPRP
std::string	bfgsStepMethod
double	optimizermaxIonUpdateStep
unsigned int	lbfgsNumPastSteps
std::string	optimizationSolver
std::string	ionRelaxFlagsFile
std::string	coordinatesFileNEB
std::string	domainVectorsFileNEB

Private Attributes
dealii::ParameterHandler	prm

Detailed Description

Namespace which declares the input outer run parameters.

Author

Sambit Das

Constructor & Destructor Documentation

runParameters()

dftfe::runParameters::runParameters ( )

default

Member Function Documentation

parse_parameters()

void dftfe::runParameters::parse_parameters

(

const std::string &

parameter_file

)

Parse parameters.

print_parameters()

void dftfe::runParameters::print_parameters

(

)

Member Data Documentation

bfgsStepMethod

std::string dftfe::runParameters::bfgsStepMethod

coordinatesFileNEB

std::string dftfe::runParameters::coordinatesFileNEB

domainVectorsFileNEB

std::string dftfe::runParameters::domainVectorsFileNEB

imageFreeze

bool dftfe::runParameters::imageFreeze

ionRelaxFlagsFile

std::string dftfe::runParameters::ionRelaxFlagsFile

Kmax

double dftfe::runParameters::Kmax

Kmin

double dftfe::runParameters::Kmin

lbfgsNumPastSteps

unsigned int dftfe::runParameters::lbfgsNumPastSteps

maximumNEBiteration

int dftfe::runParameters::maximumNEBiteration

maxLineSearchIterCGPRP

unsigned int dftfe::runParameters::maxLineSearchIterCGPRP

numberOfImages

int dftfe::runParameters::numberOfImages

optimizationSolver

std::string dftfe::runParameters::optimizationSolver

optimizermaxIonUpdateStep

double dftfe::runParameters::optimizermaxIonUpdateStep

pathThreshold

double dftfe::runParameters::pathThreshold

prm

dealii::ParameterHandler dftfe::runParameters::prm

private

restart

bool dftfe::runParameters::restart

restartFilesPath

std::string dftfe::runParameters::restartFilesPath

solvermode

std::string dftfe::runParameters::solvermode

useDevice

bool dftfe::runParameters::useDevice

verbosity

int dftfe::runParameters::verbosity

---

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

• workspace/include/runParameters.h