QCAD::Solver Class Reference

Epetra-based Model Evaluator for QCAD solver. More...

#include <QCAD_Solver.hpp>

Collaboration diagram for QCAD::Solver:

List of all members.

Public Member Functions
	~Solver ()
Teuchos::RCP< const Epetra_Map >	get_x_map () const
Teuchos::RCP< const Epetra_Map >	get_f_map () const
Teuchos::RCP< const Epetra_Map >	get_p_map (int l) const
Teuchos::RCP< const Epetra_Map >	get_g_map (int j) const
Teuchos::RCP< const Epetra_Vector >	get_x_init () const
Teuchos::RCP< const Epetra_Vector >	get_p_init (int l) const
EpetraExt::ModelEvaluator::InArgs	createInArgs () const
EpetraExt::ModelEvaluator::OutArgs	createOutArgs () const
void	evalModel (const InArgs &inArgs, const OutArgs &outArgs) const
Constructors/initializers
	Solver (const Teuchos::RCP< Teuchos::ParameterList > &appParams, const Teuchos::RCP< const Epetra_Comm > &comm, const Teuchos::RCP< const Epetra_Vector > &initial_guess)
Private Member Functions
Teuchos::RCP < Teuchos::ParameterList >	createPoissonInputFile (const Teuchos::RCP< Teuchos::ParameterList > &appParams, int numDims, int nEigen, const std::string &specialProcessing, const std::string &xmlOutputFile, const std::string &exoOutputFile) const
Teuchos::RCP < Teuchos::ParameterList >	createSchrodingerInputFile (const Teuchos::RCP< Teuchos::ParameterList > &appParams, int numDims, int nEigen, const std::string &specialProcessing, const std::string &xmlOutputFile, const std::string &exoOutputFile) const
Teuchos::RCP < Teuchos::ParameterList >	createPoissonSchrodingerInputFile (const Teuchos::RCP< Teuchos::ParameterList > &appParams, int numDims, int nEigen, const std::string &xmlOutputFile, const std::string &exoOutputFile) const
void	evalPoissonSchrodingerModel (const InArgs &inArgs, const OutArgs &outArgs, std::vector< double > &eigenvalResponses, std::map< std::string, SolverSubSolver > &subSolvers) const
void	evalPoissonCIModel (const InArgs &inArgs, const OutArgs &outArgs, std::vector< double > &eigenvalResponses, std::map< std::string, SolverSubSolver > &subSolvers) const
void	evalCIModel (const InArgs &inArgs, const OutArgs &outArgs, std::vector< double > &eigenvalResponses, std::map< std::string, SolverSubSolver > &subSolvers) const
bool	doPSLoop (const std::string &mode, const InArgs &inArgs, std::map< std::string, SolverSubSolver > &subSolvers, Teuchos::RCP< Albany::EigendataStruct > &eigenDataResult, bool bPrintNumOfQuantumElectrons) const
void	setupParameterMapping (const Teuchos::ParameterList &list, const std::string &defaultSubSolver, const std::map< std::string, SolverSubSolverData > &subSolversData)
void	setupResponseMapping (const Teuchos::ParameterList &list, const std::string &defaultSubSolver, int nEigenvalues, const std::map< std::string, SolverSubSolverData > &subSolversData)
void	fillSingleSubSolverParams (const InArgs &inArgs, const std::string &name, QCAD::SolverSubSolver &subSolver, int nLeaveOffEnd=0) const
SolverSubSolver	CreateSubSolver (const Teuchos::RCP< Teuchos::ParameterList > appParams, const Epetra_Comm &comm, const Teuchos::RCP< const Epetra_Vector > &initial_guess=Teuchos::null) const
SolverSubSolverData	CreateSubSolverData (const QCAD::SolverSubSolver &sub) const
const Teuchos::RCP < Teuchos::ParameterList > &	getSubSolverParams (const std::string &name) const
Teuchos::RCP< const Teuchos::ParameterList >	getValidProblemParameters () const
void	printResponses (const QCAD::SolverSubSolver &solver, const std::string &solverName, Teuchos::RCP< Teuchos::FancyOStream > out) const
Private Attributes
int	numDims
std::string	problemNameBase
std::string	defaultSubSolver
Teuchos::RCP < Teuchos::ParameterList >	mainAppParams
std::map< std::string, Teuchos::RCP < Teuchos::ParameterList > >	subProblemAppParams
std::vector< std::vector < Teuchos::RCP< SolverParamFn > > >	paramFnVecs
std::vector< Teuchos::RCP < SolverResponseFn > >	responseFns
std::size_t	maxIter
std::size_t	nParameters
std::size_t	nResponseDoubles
std::string	iterationMethod
int	nEigenvectors
int	num_p
int	num_g
Teuchos::RCP< Epetra_LocalMap >	epetra_param_map
Teuchos::RCP< Epetra_LocalMap >	epetra_response_map
Teuchos::RCP< Epetra_Map >	epetra_x_map
Teuchos::RCP< Epetra_Vector >	epetra_param_vec
DerivativeSupport	deriv_support
Teuchos::RCP< const Epetra_Comm >	solverComm
Teuchos::RCP< const Epetra_Vector >	saved_initial_guess
bool	bVerbose
bool	bSupportDpDg
bool	bRealEvecs
std::string	eigensolverName
double	ps_converge_tol
double	shiftPercentBelowMin
int	minCIParticles
int	maxCIParticles
int	nCIParticles
int	nCIExcitations
double	fixedPSOcc
bool	bUseIntegratedPS
bool	bUseTotalSpinSymmetry

---

Detailed Description

Epetra-based Model Evaluator for QCAD solver.

Definition at line 52 of file QCAD_Solver.hpp.

---

Constructor & Destructor Documentation

QCAD::Solver::Solver	(	const Teuchos::RCP< Teuchos::ParameterList > &	appParams,
		const Teuchos::RCP< const Epetra_Comm > &	comm,
		const Teuchos::RCP< const Epetra_Vector > &	initial_guess
	)

Definition at line 101 of file QCAD_Solver.cpp.

QCAD::Solver::~Solver

(

)

Definition at line 356 of file QCAD_Solver.cpp.

---

Member Function Documentation

Teuchos::RCP< const Epetra_Map > QCAD::Solver::get_x_map

(

)

const

Definition at line 1028 of file QCAD_Solver.cpp.

Teuchos::RCP< const Epetra_Map > QCAD::Solver::get_f_map

(

)

const

Definition at line 1034 of file QCAD_Solver.cpp.

Teuchos::RCP< const Epetra_Map > QCAD::Solver::get_p_map

(

int

l

)

const

Definition at line 1040 of file QCAD_Solver.cpp.

Teuchos::RCP< const Epetra_Map > QCAD::Solver::get_g_map

(

int

j

)

const

Definition at line 1051 of file QCAD_Solver.cpp.

Teuchos::RCP< const Epetra_Vector > QCAD::Solver::get_x_init

(

)

const

Definition at line 1064 of file QCAD_Solver.cpp.

Teuchos::RCP< const Epetra_Vector > QCAD::Solver::get_p_init

(

int

l

)

const

Definition at line 1071 of file QCAD_Solver.cpp.

EpetraExt::ModelEvaluator::InArgs QCAD::Solver::createInArgs

(

)

const

Definition at line 1086 of file QCAD_Solver.cpp.

EpetraExt::ModelEvaluator::OutArgs QCAD::Solver::createOutArgs

(

)

const

Definition at line 1094 of file QCAD_Solver.cpp.

void QCAD::Solver::evalModel	(	const InArgs &	inArgs,
		const OutArgs &	outArgs
	)			const

Definition at line 1114 of file QCAD_Solver.cpp.

Teuchos::RCP< Teuchos::ParameterList > QCAD::Solver::createPoissonInputFile	(	const Teuchos::RCP< Teuchos::ParameterList > &	appParams,
		int	numDims,
		int	nEigen,
		const std::string &	specialProcessing,
		const std::string &	xmlOutputFile,
		const std::string &	exoOutputFile
	)			const [private]

Add source eigenvector indices as parameters

Add responses for each pair ( evec_i, evec_j )

Definition at line 362 of file QCAD_Solver.cpp.

Teuchos::RCP< Teuchos::ParameterList > QCAD::Solver::createSchrodingerInputFile	(	const Teuchos::RCP< Teuchos::ParameterList > &	appParams,
		int	numDims,
		int	nEigen,
		const std::string &	specialProcessing,
		const std::string &	xmlOutputFile,
		const std::string &	exoOutputFile
	)			const [private]

Definition at line 714 of file QCAD_Solver.cpp.

Teuchos::RCP< Teuchos::ParameterList > QCAD::Solver::createPoissonSchrodingerInputFile	(	const Teuchos::RCP< Teuchos::ParameterList > &	appParams,
		int	numDims,
		int	nEigen,
		const std::string &	xmlOutputFile,
		const std::string &	exoOutputFile
	)			const [private]

Definition at line 891 of file QCAD_Solver.cpp.

void QCAD::Solver::evalPoissonSchrodingerModel	(	const InArgs &	inArgs,
		const OutArgs &	outArgs,
		std::vector< double > &	eigenvalResponses,
		std::map< std::string, SolverSubSolver > &	subSolvers
	)			const [private]

Definition at line 1206 of file QCAD_Solver.cpp.

void QCAD::Solver::evalPoissonCIModel	(	const InArgs &	inArgs,
		const OutArgs &	outArgs,
		std::vector< double > &	eigenvalResponses,
		std::map< std::string, SolverSubSolver > &	subSolvers
	)			const [private]

Definition at line 1441 of file QCAD_Solver.cpp.

void QCAD::Solver::evalCIModel	(	const InArgs &	inArgs,
		const OutArgs &	outArgs,
		std::vector< double > &	eigenvalResponses,
		std::map< std::string, SolverSubSolver > &	subSolvers
	)			const [private]

Definition at line 1330 of file QCAD_Solver.cpp.

bool QCAD::Solver::doPSLoop	(	const std::string &	mode,
		const InArgs &	inArgs,
		std::map< std::string, SolverSubSolver > &	subSolvers,
		Teuchos::RCP< Albany::EigendataStruct > &	eigenDataResult,
		bool	bPrintNumOfQuantumElectrons
	)			const [private]

Definition at line 1658 of file QCAD_Solver.cpp.

void QCAD::Solver::setupParameterMapping	(	const Teuchos::ParameterList &	list,
		const std::string &	defaultSubSolver,
		const std::map< std::string, SolverSubSolverData > &	subSolversData
	)			[private]

Definition at line 1945 of file QCAD_Solver.cpp.

void QCAD::Solver::setupResponseMapping	(	const Teuchos::ParameterList &	list,
		const std::string &	defaultSubSolver,
		int	nEigenvalues,
		const std::map< std::string, SolverSubSolverData > &	subSolversData
	)			[private]

Definition at line 1985 of file QCAD_Solver.cpp.

void QCAD::Solver::fillSingleSubSolverParams	(	const InArgs &	inArgs,
		const std::string &	name,
		QCAD::SolverSubSolver &	subSolver,
		int	nLeaveOffEnd = 0
	)			const [private]

Definition at line 2012 of file QCAD_Solver.cpp.

QCAD::SolverSubSolver QCAD::Solver::CreateSubSolver	(	const Teuchos::RCP< Teuchos::ParameterList >	appParams,
		const Epetra_Comm &	comm,
		const Teuchos::RCP< const Epetra_Vector > &	initial_guess = Teuchos::null
	)			const [private]

Create solver factory, which reads xml input filen

Create solver and application objects via solver factory

Definition at line 2034 of file QCAD_Solver.cpp.

QCAD::SolverSubSolverData QCAD::Solver::CreateSubSolverData

(

const QCAD::SolverSubSolver &

sub

)

const [private]

Definition at line 2098 of file QCAD_Solver.cpp.

const Teuchos::RCP< Teuchos::ParameterList > & QCAD::Solver::getSubSolverParams

(

const std::string &

name

)

const [private]

Definition at line 2027 of file QCAD_Solver.cpp.

Teuchos::RCP< const Teuchos::ParameterList > QCAD::Solver::getValidProblemParameters

(

)

const [private]

Definition at line 2160 of file QCAD_Solver.cpp.

void QCAD::Solver::printResponses	(	const QCAD::SolverSubSolver &	solver,
		const std::string &	solverName,
		Teuchos::RCP< Teuchos::FancyOStream >	out
	)			const [private]

Definition at line 2134 of file QCAD_Solver.cpp.

---

Member Data Documentation

int QCAD::Solver::numDims [private]

Definition at line 122 of file QCAD_Solver.hpp.

std::string QCAD::Solver::problemNameBase [private]

Definition at line 123 of file QCAD_Solver.hpp.

std::string QCAD::Solver::defaultSubSolver [private]

Definition at line 124 of file QCAD_Solver.hpp.

Teuchos::RCP<Teuchos::ParameterList> QCAD::Solver::mainAppParams [private]

Definition at line 125 of file QCAD_Solver.hpp.

std::map<std::string, Teuchos::RCP<Teuchos::ParameterList> > QCAD::Solver::subProblemAppParams [private]

Definition at line 126 of file QCAD_Solver.hpp.

std::vector< std::vector<Teuchos::RCP<SolverParamFn> > > QCAD::Solver::paramFnVecs [private]

Definition at line 128 of file QCAD_Solver.hpp.

std::vector<Teuchos::RCP<SolverResponseFn> > QCAD::Solver::responseFns [private]

Definition at line 129 of file QCAD_Solver.hpp.

std::size_t QCAD::Solver::maxIter [private]

Definition at line 131 of file QCAD_Solver.hpp.

std::size_t QCAD::Solver::nParameters [private]

Definition at line 132 of file QCAD_Solver.hpp.

std::size_t QCAD::Solver::nResponseDoubles [private]

Definition at line 133 of file QCAD_Solver.hpp.

std::string QCAD::Solver::iterationMethod [private]

Definition at line 135 of file QCAD_Solver.hpp.

int QCAD::Solver::nEigenvectors [private]

Definition at line 136 of file QCAD_Solver.hpp.

int QCAD::Solver::num_p [private]

Definition at line 138 of file QCAD_Solver.hpp.

int QCAD::Solver::num_g [private]

Definition at line 138 of file QCAD_Solver.hpp.

Teuchos::RCP<Epetra_LocalMap> QCAD::Solver::epetra_param_map [private]

Definition at line 139 of file QCAD_Solver.hpp.

Teuchos::RCP<Epetra_LocalMap> QCAD::Solver::epetra_response_map [private]

Definition at line 140 of file QCAD_Solver.hpp.

Teuchos::RCP<Epetra_Map> QCAD::Solver::epetra_x_map [private]

Definition at line 141 of file QCAD_Solver.hpp.

Teuchos::RCP<Epetra_Vector> QCAD::Solver::epetra_param_vec [private]

Definition at line 143 of file QCAD_Solver.hpp.

DerivativeSupport QCAD::Solver::deriv_support [private]

Definition at line 144 of file QCAD_Solver.hpp.

Teuchos::RCP<const Epetra_Comm> QCAD::Solver::solverComm [private]

Definition at line 146 of file QCAD_Solver.hpp.

Teuchos::RCP<const Epetra_Vector> QCAD::Solver::saved_initial_guess [private]

Definition at line 147 of file QCAD_Solver.hpp.

bool QCAD::Solver::bVerbose [private]

Definition at line 149 of file QCAD_Solver.hpp.

bool QCAD::Solver::bSupportDpDg [private]

Definition at line 150 of file QCAD_Solver.hpp.

bool QCAD::Solver::bRealEvecs [private]

Definition at line 151 of file QCAD_Solver.hpp.

std::string QCAD::Solver::eigensolverName [private]

Definition at line 153 of file QCAD_Solver.hpp.

double QCAD::Solver::ps_converge_tol [private]

Definition at line 154 of file QCAD_Solver.hpp.

double QCAD::Solver::shiftPercentBelowMin [private]

Definition at line 155 of file QCAD_Solver.hpp.

int QCAD::Solver::minCIParticles [private]

Definition at line 156 of file QCAD_Solver.hpp.

int QCAD::Solver::maxCIParticles [private]

Definition at line 157 of file QCAD_Solver.hpp.

int QCAD::Solver::nCIParticles [private]

Definition at line 158 of file QCAD_Solver.hpp.

int QCAD::Solver::nCIExcitations [private]

Definition at line 159 of file QCAD_Solver.hpp.

double QCAD::Solver::fixedPSOcc [private]

Definition at line 160 of file QCAD_Solver.hpp.

bool QCAD::Solver::bUseIntegratedPS [private]

Definition at line 161 of file QCAD_Solver.hpp.

bool QCAD::Solver::bUseTotalSpinSymmetry [private]

Definition at line 162 of file QCAD_Solver.hpp.

---

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

• QCAD_Solver.hpp
• QCAD_Solver.cpp