problem class for cell stress relaxation solver. More...

#include <geoOptCell.h>

Inheritance diagram for dftfe::geoOptCell:

Public Member Functions
	geoOptCell (dftBase *dftPtr, const MPI_Comm &mpi_comm_parent, const bool restart=false)
	Constructor.

void	init (const std::string &restartPath)
	initializes the data member d_relaxationFlags.

int	run ()
	calls the cell stress relaxation solver.

void	writeMesh (std::string meshFileName)
	writes the current fem mesh.

unsigned int	getNumberUnknowns () const
	Obtain number of unknowns (depends on the stress relaxation constraint type).

void	gradient (std::vector< double > &gradient)
	Compute function gradient (stress).

void	update (const std::vector< double > &solution, const bool computeStress=true, const bool useSingleAtomSolutionsInitialGuess=false)
	Update the strain tensor epsilon.

void	save ()
	create checkpoint file for current domain bounding vectors and atomic coordinates.

bool	isConverged () const
	check for convergence.

const MPI_Comm &	getMPICommunicator ()
	get MPI communicator.

void	value (std::vector< double > &functionValue)
	Not implemented.

void	precondition (std::vector< double > &s, const std::vector< double > &gradient)
	Not implemented.

void	solution (std::vector< double > &solution)
	Not implemented.

std::vector< unsigned int >	getUnknownCountFlag () const
	Not implemented.

Public Member Functions inherited from dftfe::nonlinearSolverProblem
	nonlinearSolverProblem ()
	Constructor.

virtual	~nonlinearSolverProblem ()=0
	Destructor.

Private Attributes
std::vector< unsigned int >	d_relaxationFlags

std::string	d_restartPath

std::string	d_solverRestartPath

bool	d_isRestart

bool	d_solverRestart

bool	d_isScfRestart

int	d_solver

int	d_totalUpdateCalls
	total number of calls to update()

double	d_domainVolumeInitial

dealii::Tensor< 2, 3, double >	d_strainEpsilon
	current strain tensor applied on the domain

dftBase *	d_dftPtr
	pointer to dft class

std::unique_ptr< nonLinearSolver >	d_nonLinearSolverPtr

const MPI_Comm	mpi_communicator
	parallel communication objects

const unsigned int	n_mpi_processes

const unsigned int	this_mpi_process

dealii::ConditionalOStream	pcout
	conditional stream object

Detailed Description

problem class for cell stress relaxation solver.

Author: Sambit Das

Constructor & Destructor Documentation

◆ geoOptCell()

dftfe::geoOptCell::geoOptCell	(	dftBase *	dftPtr,
		const MPI_Comm &	mpi_comm_parent,
		const bool	restart = false )

Constructor.

Parameters

_dftPtr	pointer to dftClass
mpi_comm_parent	parent mpi_communicator

Member Function Documentation

◆ getMPICommunicator()

const MPI_Comm & dftfe::geoOptCell::getMPICommunicator ( )

virtual

get MPI communicator.

Implements dftfe::nonlinearSolverProblem.

◆ getNumberUnknowns()

unsigned int dftfe::geoOptCell::getNumberUnknowns ( ) const

virtual

Obtain number of unknowns (depends on the stress relaxation constraint type).

Returns: int Number of unknowns.

Implements dftfe::nonlinearSolverProblem.

◆ getUnknownCountFlag()

std::vector< unsigned int > dftfe::geoOptCell::getUnknownCountFlag ( ) const

virtual

Not implemented.

Implements dftfe::nonlinearSolverProblem.

◆ gradient()

void dftfe::geoOptCell::gradient ( std::vector< double > & gradient )

virtual

Compute function gradient (stress).

Parameters

gradient STL vector for gradient values.

Implements dftfe::nonlinearSolverProblem.

◆ init()

void dftfe::geoOptCell::init ( const std::string & restartPath )

initializes the data member d_relaxationFlags.

◆ isConverged()

bool dftfe::geoOptCell::isConverged ( ) const

virtual

check for convergence.

Implements dftfe::nonlinearSolverProblem.

◆ precondition()

void dftfe::geoOptCell::precondition	(	std::vector< double > &	s,
		const std::vector< double > &	gradient )

virtual

Not implemented.

Implements dftfe::nonlinearSolverProblem.

◆ run()

int dftfe::geoOptCell::run ( )

calls the cell stress relaxation solver.

The Polak–Ribière nonlinear CG solver with secant based line search is used for the stress relaxation.

Returns: int total geometry update calls

◆ save()

void dftfe::geoOptCell::save ( )

virtual

create checkpoint file for current domain bounding vectors and atomic coordinates.

Implements dftfe::nonlinearSolverProblem.

◆ solution()

void dftfe::geoOptCell::solution ( std::vector< double > & solution )

virtual

Not implemented.

Implements dftfe::nonlinearSolverProblem.

◆ update()

void dftfe::geoOptCell::update	(	const std::vector< double > &	solution,
		const bool	computeStress = true,
		const bool	useSingleAtomSolutionsInitialGuess = false )

virtual

Update the strain tensor epsilon.

The new strain tensor is epsilonNew= epsilon+ delta(epsilon). Since epsilon strain is already applied to the domain. The new strain to be applied to the domain is epsilonNew*inv(epsilon)

Parameters

solution delta(epsilon).

Implements dftfe::nonlinearSolverProblem.

◆ value()

void dftfe::geoOptCell::value ( std::vector< double > & functionValue )

virtual

Not implemented.

Implements dftfe::nonlinearSolverProblem.

◆ writeMesh()

void dftfe::geoOptCell::writeMesh ( std::string meshFileName )

writes the current fem mesh.

Member Data Documentation

◆ d_dftPtr

dftBase* dftfe::geoOptCell::d_dftPtr

private

pointer to dft class

◆ d_domainVolumeInitial

double dftfe::geoOptCell::d_domainVolumeInitial

private

◆ d_isRestart

bool dftfe::geoOptCell::d_isRestart

private

◆ d_isScfRestart

bool dftfe::geoOptCell::d_isScfRestart

private

◆ d_nonLinearSolverPtr

std::unique_ptr<nonLinearSolver> dftfe::geoOptCell::d_nonLinearSolverPtr

private

◆ d_relaxationFlags

std::vector<unsigned int> dftfe::geoOptCell::d_relaxationFlags

private

Relaxation flags which determine whether a particular stress component is to be relaxed or not.

◆ d_restartPath

std::string dftfe::geoOptCell::d_restartPath

private

◆ d_solver

int dftfe::geoOptCell::d_solver

private

◆ d_solverRestart

bool dftfe::geoOptCell::d_solverRestart

private

◆ d_solverRestartPath

std::string dftfe::geoOptCell::d_solverRestartPath

private

◆ d_strainEpsilon

dealii::Tensor<2, 3, double> dftfe::geoOptCell::d_strainEpsilon

private

current strain tensor applied on the domain

◆ d_totalUpdateCalls

int dftfe::geoOptCell::d_totalUpdateCalls

private

total number of calls to update()

◆ mpi_communicator

const MPI_Comm dftfe::geoOptCell::mpi_communicator

private

parallel communication objects

◆ n_mpi_processes

const unsigned int dftfe::geoOptCell::n_mpi_processes

private

◆ pcout

dealii::ConditionalOStream dftfe::geoOptCell::pcout

private

conditional stream object

◆ this_mpi_process

const unsigned int dftfe::geoOptCell::this_mpi_process

private

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

workspace/include/geoOptCell.h

Public Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

◆ geoOptCell()

Member Function Documentation

◆ getMPICommunicator()

◆ getNumberUnknowns()

◆ getUnknownCountFlag()

◆ gradient()

◆ init()

◆ isConverged()

◆ precondition()

◆ run()

◆ save()

◆ solution()

◆ update()

◆ value()

◆ writeMesh()

Member Data Documentation

◆ d_dftPtr

◆ d_domainVolumeInitial

◆ d_isRestart

◆ d_isScfRestart

◆ d_nonLinearSolverPtr

◆ d_relaxationFlags

◆ d_restartPath

◆ d_solver

◆ d_solverRestart

◆ d_solverRestartPath

◆ d_strainEpsilon

◆ d_totalUpdateCalls

◆ mpi_communicator

◆ n_mpi_processes

◆ pcout

◆ this_mpi_process