dftfe::geometryOptimizationClass Class Reference

#include <geometryOptimizationClass.h>

Public Member Functions
	geometryOptimizationClass (const std::string parameter_file, const std::string restartFilesPath, const MPI_Comm &mpi_comm_parent, const bool restart, const dftfe::Int verbosity, const bool useDevice)
	geometryOptimizationClass constructor: copy data from dftparameters to the memebrs of molecularDynamicsClass
void	init (const std::string parameter_file, const bool useDevice)
void	runOpt ()
	runOpt:

Private Attributes
std::unique_ptr< dftfeWrapper >	d_dftfeWrapper
std::unique_ptr< geoOptIon >	d_geoOptIonPtr
std::unique_ptr< geoOptCell >	d_geoOptCellPtr
dftBase *	d_dftPtr
bool	d_isRestart
const std::string	d_restartFilesPath
const dftfe::Int	d_verbosity
dftfe::Int	d_status
dftfe::Int	d_cycle
dftfe::Int	d_optMode
const MPI_Comm	d_mpiCommParent
dealii::ConditionalOStream	pcout

Constructor & Destructor Documentation

geometryOptimizationClass()

dftfe::geometryOptimizationClass::geometryOptimizationClass	(	const std::string	parameter_file,
		const std::string	restartFilesPath,
		const MPI_Comm &	mpi_comm_parent,
		const bool	restart,
		const dftfe::Int	verbosity,
		const bool	useDevice )

geometryOptimizationClass constructor: copy data from dftparameters to the memebrs of molecularDynamicsClass

Parameters

[in]	dftBase	*_dftBasePtr pointer to base class of dftClass
[in]	mpi_comm_parent	parent mpi communicator

Member Function Documentation

init()

void dftfe::geometryOptimizationClass::init	(	const std::string	parameter_file,
		const bool	useDevice )

runOpt()

void dftfe::geometryOptimizationClass::runOpt

(

)

runOpt:

Member Data Documentation

d_cycle

dftfe::Int dftfe::geometryOptimizationClass::d_cycle

private

d_dftfeWrapper

std::unique_ptr<dftfeWrapper> dftfe::geometryOptimizationClass::d_dftfeWrapper

private

d_dftPtr

dftBase* dftfe::geometryOptimizationClass::d_dftPtr

private

d_geoOptCellPtr

std::unique_ptr<geoOptCell> dftfe::geometryOptimizationClass::d_geoOptCellPtr

private

d_geoOptIonPtr

std::unique_ptr<geoOptIon> dftfe::geometryOptimizationClass::d_geoOptIonPtr

private

d_isRestart

bool dftfe::geometryOptimizationClass::d_isRestart

private

d_mpiCommParent

const MPI_Comm dftfe::geometryOptimizationClass::d_mpiCommParent

private

d_optMode

dftfe::Int dftfe::geometryOptimizationClass::d_optMode

private

d_restartFilesPath

const std::string dftfe::geometryOptimizationClass::d_restartFilesPath

private

d_status

dftfe::Int dftfe::geometryOptimizationClass::d_status

private

d_verbosity

const dftfe::Int dftfe::geometryOptimizationClass::d_verbosity

private

pcout

dealii::ConditionalOStream dftfe::geometryOptimizationClass::pcout

private

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

• workspace/include/geometryOptimizationClass.h