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
dftfe::Int	verbosity

std::string	solvermode

bool	restart

std::string	restartFilesPath

dftfe::Int	numberOfImages

bool	imageFreeze

double	Kmax

double	Kmin

double	pathThreshold

dftfe::Int	maximumNEBiteration

bool	useDevice

dftfe::uInt	maxLineSearchIterCGPRP

std::string	bfgsStepMethod

double	optimizermaxIonUpdateStep

dftfe::uInt	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

dftfe::uInt dftfe::runParameters::lbfgsNumPastSteps

◆ maximumNEBiteration

dftfe::Int dftfe::runParameters::maximumNEBiteration

◆ maxLineSearchIterCGPRP

dftfe::uInt dftfe::runParameters::maxLineSearchIterCGPRP

◆ numberOfImages

dftfe::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

dftfe::Int dftfe::runParameters::verbosity

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

workspace/include/runParameters.h

Public Member Functions

Public Attributes

Private Attributes