dftfe::nudgedElasticBandClass Member List

This is the complete list of members for dftfe::nudgedElasticBandClass, including all inherited members.

bfgsStepMethod	dftfe::nudgedElasticBandClass	private
CalculateForceonImage(const std::vector< double > &, const std::vector< double > &, std::vector< double > &)	dftfe::nudgedElasticBandClass	private
CalculateForceparallel(dftfe::Int, std::vector< double > &, const std::vector< double > &)	dftfe::nudgedElasticBandClass	private
CalculateForceperpendicular(dftfe::Int, std::vector< double > &, const std::vector< double > &, const std::vector< double > &)	dftfe::nudgedElasticBandClass	private
CalculatePathLength(bool flag) const	dftfe::nudgedElasticBandClass	private
CalculatePathTangent(dftfe::Int, std::vector< double > &)	dftfe::nudgedElasticBandClass	private
CalculateSpringConstant(dftfe::Int, double &)	dftfe::nudgedElasticBandClass	private
CalculateSpringForce(dftfe::Int, std::vector< double > &, std::vector< double >)	dftfe::nudgedElasticBandClass	private
checkRestart(bool &periodic)	dftfe::nudgedElasticBandClass	private
d_atomLocationsInitial	dftfe::nudgedElasticBandClass	private
d_coordinatesFileNEB	dftfe::nudgedElasticBandClass	private
d_countrelaxationFlags	dftfe::nudgedElasticBandClass	private
d_dftfeWrapper	dftfe::nudgedElasticBandClass	private
d_dftPtr	dftfe::nudgedElasticBandClass	private
d_domainVectorsFileNEB	dftfe::nudgedElasticBandClass	private
d_externalForceOnAtom	dftfe::nudgedElasticBandClass	private
d_ImageError	dftfe::nudgedElasticBandClass	private
d_imageFreeze	dftfe::nudgedElasticBandClass	private
d_ionRelaxFlagsFile	dftfe::nudgedElasticBandClass	private
d_isRestart	dftfe::nudgedElasticBandClass	private
d_kmax	dftfe::nudgedElasticBandClass
d_kmin	dftfe::nudgedElasticBandClass
d_Length	dftfe::nudgedElasticBandClass	private
d_maximumAtomForceToBeRelaxed	dftfe::nudgedElasticBandClass	private
d_maximumNEBIteration	dftfe::nudgedElasticBandClass	private
d_mpiCommParent	dftfe::nudgedElasticBandClass	private
d_NEBImageno	dftfe::nudgedElasticBandClass
d_nonLinearSolverPtr	dftfe::nudgedElasticBandClass	private
d_numberGlobalCharges	dftfe::nudgedElasticBandClass	private
d_numberOfImages	dftfe::nudgedElasticBandClass	private
d_optimizationSolver	dftfe::nudgedElasticBandClass	private
d_optimizermaxIonUpdateStep	dftfe::nudgedElasticBandClass	private
d_optimizertolerance	dftfe::nudgedElasticBandClass	private
d_relaxationFlags	dftfe::nudgedElasticBandClass	private
d_restartFilesPath	dftfe::nudgedElasticBandClass	private
d_restartFlag	dftfe::nudgedElasticBandClass	private
d_solver	dftfe::nudgedElasticBandClass	private
d_solverRestart	dftfe::nudgedElasticBandClass	private
d_solverRestartPath	dftfe::nudgedElasticBandClass	private
d_startStep	dftfe::nudgedElasticBandClass	private
d_this_mpi_process	dftfe::nudgedElasticBandClass	private
d_totalUpdateCalls	dftfe::nudgedElasticBandClass	private
d_verbosity	dftfe::nudgedElasticBandClass	private
findMEP()	dftfe::nudgedElasticBandClass
getMPICommunicator()	dftfe::nudgedElasticBandClass	privatevirtual
getNumberUnknowns() const	dftfe::nudgedElasticBandClass	virtual
getUnknownCountFlag() const	dftfe::nudgedElasticBandClass	virtual
gradient(std::vector< double > &gradient)	dftfe::nudgedElasticBandClass	virtual
ImageError(dftfe::Int image, double &Force)	dftfe::nudgedElasticBandClass	private
init()	dftfe::nudgedElasticBandClass
isConverged() const	dftfe::nudgedElasticBandClass	privatevirtual
lbfgsNumPastSteps	dftfe::nudgedElasticBandClass	private
LNorm(double &, std::vector< double >, dftfe::Int, dftfe::Int)	dftfe::nudgedElasticBandClass
maxLineSearchIterCGPRP	dftfe::nudgedElasticBandClass	private
nonlinearSolverProblem()	dftfe::nonlinearSolverProblem
nudgedElasticBandClass(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, const dftfe::Int d_numberOfImages, const bool imageFreeze, double Kmax, double Kmin, const double pathThreshold, const dftfe::Int maximumNEBIteration, const dftfe::uInt _maxLineSearchIterCGPRP, const dftfe::uInt _lbfgsNumPastSteps, const std::string &_bfgsStepMethod, const double optimizermaxIonUpdateStep, const std::string &optimizationSolver, const std::string &coordinatesFileNEB, const std::string &domainVectorsFileNEB, const std::string &ionRelaxFlagsFile)	dftfe::nudgedElasticBandClass
pcout	dftfe::nudgedElasticBandClass	private
precondition(std::vector< double > &s, const std::vector< double > &gradient)	dftfe::nudgedElasticBandClass	virtual
ReturnNormedVector(std::vector< double > &, dftfe::Int)	dftfe::nudgedElasticBandClass
save()	dftfe::nudgedElasticBandClass	virtual
set()	dftfe::nudgedElasticBandClass	private
solution(std::vector< double > &solution)	dftfe::nudgedElasticBandClass	virtual
update(const std::vector< double > &solution, const bool computeForces=true, const bool useSingleAtomSolutionsInitialGuess=false)	dftfe::nudgedElasticBandClass	virtual
value(std::vector< double > &functionValue)	dftfe::nudgedElasticBandClass	virtual
WriteRestartFiles(dftfe::Int step)	dftfe::nudgedElasticBandClass	private
~nonlinearSolverProblem()=0	dftfe::nonlinearSolverProblem	pure virtual