problem class for atomic force relaxation solver. More...

#include <geoOptIon.h>

Inheritance diagram for dftfe::geoOptIon:

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

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

dftfe::Int	run ()
	calls the atomic force relaxation solver.

dftfe::uInt	getNumberUnknowns () const
	Obtain number of unknowns (total number of force components to be relaxed).

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

void	update (const std::vector< double > &solution, const bool computeForces=true, const bool useSingleAtomSolutionsInitialGuess=false)
	Update atomic positions.

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< dftfe::uInt >	getUnknownCountFlag () const
	not implemented

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

virtual	~nonlinearSolverProblem ()=0
	Destructor.

Private Attributes
std::vector< dftfe::uInt >	d_relaxationFlags

std::vector< double >	d_externalForceOnAtom

std::vector< std::vector< double > >	d_atomLocationsInitial

std::string	d_restartPath

std::string	d_solverRestartPath

bool	d_isRestart

bool	d_solverRestart

bool	d_isScfRestart

dftfe::Int	d_solver

double	d_maximumAtomForceToBeRelaxed
	maximum force component to be relaxed

dftfe::Int	d_totalUpdateCalls
	total number of calls to update()

dftfe::Int	d_cycle

dftBase *	d_dftPtr
	pointer to dft class

std::unique_ptr< nonLinearSolver >	d_nonLinearSolverPtr

const MPI_Comm	mpi_communicator
	parallel communication objects

const dftfe::uInt	n_mpi_processes

const dftfe::uInt	this_mpi_process

dealii::ConditionalOStream	pcout
	conditional stream object

Detailed Description

problem class for atomic force relaxation solver.

Author: Sambit Das

Constructor & Destructor Documentation

◆ geoOptIon()

dftfe::geoOptIon::geoOptIon	(	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::geoOptIon::getMPICommunicator ( )

virtual

get MPI communicator.

Implements dftfe::nonlinearSolverProblem.

◆ getNumberUnknowns()

dftfe::uInt dftfe::geoOptIon::getNumberUnknowns ( ) const

virtual

Obtain number of unknowns (total number of force components to be relaxed).

Returns: dftfe::Int Number of unknowns.

Implements dftfe::nonlinearSolverProblem.

◆ getUnknownCountFlag()

std::vector< dftfe::uInt > dftfe::geoOptIon::getUnknownCountFlag ( ) const

virtual

not implemented

Implements dftfe::nonlinearSolverProblem.

◆ gradient()

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

virtual

Compute function gradient (aka forces).

Parameters

gradient STL vector for gradient values.

Implements dftfe::nonlinearSolverProblem.

◆ init()

void dftfe::geoOptIon::init	(	const std::string &	restartPath,
		const dftfe::Int	cycleId )

initializes the data member d_relaxationFlags.

◆ isConverged()

bool dftfe::geoOptIon::isConverged ( ) const

virtual

check for convergence.

Implements dftfe::nonlinearSolverProblem.

◆ precondition()

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

virtual

not implemented

Implements dftfe::nonlinearSolverProblem.

◆ run()

dftfe::Int dftfe::geoOptIon::run ( )

calls the atomic force relaxation solver.

Currently we have option of one solver: Polak–Ribière nonlinear CG solver with secant based line search. In future releases, we will have more options like BFGS solver.

Returns: dftfe::Int total geometry update calls

◆ save()

void dftfe::geoOptIon::save ( )

virtual

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

Implements dftfe::nonlinearSolverProblem.

◆ solution()

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

virtual

not implemented

Implements dftfe::nonlinearSolverProblem.

◆ update()

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

virtual

Update atomic positions.

Parameters

solution displacement of the atoms with respect to their current position. The size of the solution vector is equal to the number of unknowns.

Implements dftfe::nonlinearSolverProblem.

◆ value()

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

virtual

not implemented

Implements dftfe::nonlinearSolverProblem.

Member Data Documentation

◆ d_atomLocationsInitial

std::vector<std::vector<double> > dftfe::geoOptIon::d_atomLocationsInitial

private

◆ d_cycle

dftfe::Int dftfe::geoOptIon::d_cycle

private

◆ d_dftPtr

dftBase* dftfe::geoOptIon::d_dftPtr

private

pointer to dft class

◆ d_externalForceOnAtom

std::vector<double> dftfe::geoOptIon::d_externalForceOnAtom

private

◆ d_isRestart

bool dftfe::geoOptIon::d_isRestart

private

◆ d_isScfRestart

bool dftfe::geoOptIon::d_isScfRestart

private

◆ d_maximumAtomForceToBeRelaxed

double dftfe::geoOptIon::d_maximumAtomForceToBeRelaxed

private

maximum force component to be relaxed

◆ d_nonLinearSolverPtr

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

private

◆ d_relaxationFlags

std::vector<dftfe::uInt> dftfe::geoOptIon::d_relaxationFlags

private

storage for relaxation flags and external force components for each global atom. each atom has three flags corresponding to three components (0- no relax, 1- relax) and three external force components

◆ d_restartPath

std::string dftfe::geoOptIon::d_restartPath

private

◆ d_solver

dftfe::Int dftfe::geoOptIon::d_solver

private

◆ d_solverRestart

bool dftfe::geoOptIon::d_solverRestart

private

◆ d_solverRestartPath

std::string dftfe::geoOptIon::d_solverRestartPath

private

◆ d_totalUpdateCalls

dftfe::Int dftfe::geoOptIon::d_totalUpdateCalls

private

total number of calls to update()

◆ mpi_communicator

const MPI_Comm dftfe::geoOptIon::mpi_communicator

private

parallel communication objects

◆ n_mpi_processes

const dftfe::uInt dftfe::geoOptIon::n_mpi_processes

private

◆ pcout

dealii::ConditionalOStream dftfe::geoOptIon::pcout

private

conditional stream object

◆ this_mpi_process

const dftfe::uInt dftfe::geoOptIon::this_mpi_process

private

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

workspace/include/geoOptIon.h

Public Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

◆ geoOptIon()

Member Function Documentation

◆ getMPICommunicator()

◆ getNumberUnknowns()

◆ getUnknownCountFlag()

◆ gradient()

◆ init()

◆ isConverged()

◆ precondition()

◆ run()

◆ save()

◆ solution()

◆ update()

◆ value()

Member Data Documentation

◆ d_atomLocationsInitial

◆ d_cycle

◆ d_dftPtr

◆ d_externalForceOnAtom

◆ d_isRestart

◆ d_isScfRestart

◆ d_maximumAtomForceToBeRelaxed

◆ d_nonLinearSolverPtr

◆ d_relaxationFlags

◆ d_restartPath

◆ d_solver

◆ d_solverRestart

◆ d_solverRestartPath

◆ d_totalUpdateCalls

◆ mpi_communicator

◆ n_mpi_processes

◆ pcout

◆ this_mpi_process