#include <kmcmultiple.h>

Inheritance diagram for votca::xtp::KMCMultiple:

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Collaboration diagram for votca::xtp::KMCMultiple:

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Public Member Functions
	KMCMultiple ()=default

	~KMCMultiple ()=default

bool	WriteToStateFile () const

std::string	Identify () const
	Calculator name.

Public Member Functions inherited from votca::xtp::KMCCalculator
	~KMCCalculator () override=default

void	ParseOptions (const tools::Property &options) final

Public Member Functions inherited from votca::xtp::QMCalculator
	QMCalculator ()=default

	~QMCalculator () override=default

std::string	Identify () const override=0
	Calculator name.

std::string	Package () const final
	Package name.

virtual bool	WriteToStateFile () const =0

bool	EvaluateFrame (Topology &top)

void	Initialize (const tools::Property &opt) final
	Initializes a calculator from an XML file with options.

Public Member Functions inherited from votca::tools::Calculator
	Calculator ()=default

virtual	~Calculator ()=default

virtual std::string	Identify () const =0
	Calculator name.

virtual std::string	Package () const =0
	Package name.

virtual void	Initialize (const Property &user_options)=0
	Initializes a calculator from an XML file with options.

void	setnThreads (Index nThreads)
	Sets number of threads to use.

Protected Member Functions
void	ParseSpecificOptions (const tools::Property &user_options)

bool	Evaluate (Topology &top)

Protected Member Functions inherited from votca::xtp::KMCCalculator
virtual void	ParseSpecificOptions (const tools::Property &options)=0

void	LoadGraph (Topology &top)

virtual void	RunVSSM ()=0

void	ParseCommonOptions (const tools::Property &options)

double	Promotetime (double cumulated_rate)

void	ResetForbiddenlist (std::vector< GNode * > &forbiddenid) const

void	AddtoForbiddenlist (GNode &node, std::vector< GNode * > &forbiddenid) const

bool	CheckForbidden (const GNode &node, const std::vector< GNode * > &forbiddenlist) const

bool	CheckSurrounded (const GNode &node, const std::vector< GNode * > &forbiddendests) const

const GLink &	ChooseHoppingDest (const GNode &node)

Chargecarrier *	ChooseAffectedCarrier (double cumulated_rate)

void	WriteOccupationtoFile (double simtime, std::string filename)

void	WriteRatestoFile (std::string filename, const QMNBList &nblist)

void	RandomlyCreateCharges ()

void	RandomlyAssignCarriertoSite (Chargecarrier &Charge)

virtual void	ParseOptions (const tools::Property &opt)=0

virtual bool	Evaluate (Topology &top)=0

Private Member Functions
void	RunVSSM ()

void	PrintChargeVelocity (double simtime)

void	PrintDiagDandMu (const Eigen::Matrix3d &avgdiffusiontensor, double simtime, unsigned long step)

void	WriteToEnergyFile (std::fstream &tfile, double simtime, unsigned long step) const

void	WriteToTrajectory (std::fstream &traj, std::vector< Eigen::Vector3d > &startposition, double simtime, unsigned long step) const

void	PrintDiffandMu (const Eigen::Matrix3d &avgdiffusiontensor, double simtime, unsigned long step)

Private Attributes
double	runtime_

double	outputtime_

std::string	timefile_ = ""

Index	intermediateoutput_frequency_ = 10000

unsigned long	diffusionresolution_ = 1000

Additional Inherited Members
Protected Attributes inherited from votca::xtp::KMCCalculator
QMStateType	carriertype_

std::vector< GNode >	nodes_

std::vector< Chargecarrier >	carriers_

tools::Random	RandomVariable_

std::string	injection_name_

std::string	injectionmethod_

Index	seed_

Index	numberofcarriers_

Eigen::Vector3d	field_ = Eigen::Vector3d::Zero()

double	maxrealtime_

std::string	trajectoryfile_

std::string	ratefile_

std::string	occfile_

std::string	ignoresegments_

Logger	log_

double	temperature_

Protected Attributes inherited from votca::tools::Calculator
Index	nThreads_

bool	maverick_

Detailed Description

Definition at line 31 of file kmcmultiple.h.

Constructor & Destructor Documentation

◆ KMCMultiple()

votca::xtp::KMCMultiple::KMCMultiple ( )

default

◆ ~KMCMultiple()

votca::xtp::KMCMultiple::~KMCMultiple ( )

default

Member Function Documentation

◆ Evaluate()

bool votca::xtp::KMCMultiple::Evaluate ( Topology & top )

protectedvirtual

Implements votca::xtp::QMCalculator.

Definition at line 457 of file kmcmultiple.cc.

◆ Identify()

std::string votca::xtp::KMCMultiple::Identify ( ) const

inlinevirtual

Calculator name.

This name is used to register a calculator in a Factory It the name of the XML file with the default calculator options stored in VOTCASHARE

Returns: calculator name

Implements votca::xtp::QMCalculator.

Definition at line 36 of file kmcmultiple.h.

◆ ParseSpecificOptions()

void votca::xtp::KMCMultiple::ParseSpecificOptions ( const tools::Property & user_options )

protectedvirtual

Implements votca::xtp::KMCCalculator.

Definition at line 39 of file kmcmultiple.cc.

◆ PrintChargeVelocity()

void votca::xtp::KMCMultiple::PrintChargeVelocity ( double simtime )

private

Definition at line 181 of file kmcmultiple.cc.

◆ PrintDiagDandMu()

void votca::xtp::KMCMultiple::PrintDiagDandMu	(	const Eigen::Matrix3d &	avgdiffusiontensor,
		double	simtime,
		unsigned long	step
	)

private

Definition at line 146 of file kmcmultiple.cc.

◆ PrintDiffandMu()

void votca::xtp::KMCMultiple::PrintDiffandMu	(	const Eigen::Matrix3d &	avgdiffusiontensor,
		double	simtime,
		unsigned long	step
	)

private

Definition at line 62 of file kmcmultiple.cc.

◆ RunVSSM()

void votca::xtp::KMCMultiple::RunVSSM ( )

privatevirtual

Implements votca::xtp::KMCCalculator.

Definition at line 199 of file kmcmultiple.cc.

◆ WriteToEnergyFile()

void votca::xtp::KMCMultiple::WriteToEnergyFile	(	std::fstream &	tfile,
		double	simtime,
		unsigned long	step
	)		const

private

Definition at line 116 of file kmcmultiple.cc.

◆ WriteToStateFile()

bool votca::xtp::KMCMultiple::WriteToStateFile ( ) const

inlinevirtual

Implements votca::xtp::QMCalculator.

Definition at line 35 of file kmcmultiple.h.

◆ WriteToTrajectory()

void votca::xtp::KMCMultiple::WriteToTrajectory	(	std::fstream &	traj,
		std::vector< Eigen::Vector3d > &	startposition,
		double	simtime,
		unsigned long	step
	)		const

private

Definition at line 98 of file kmcmultiple.cc.

Member Data Documentation

◆ diffusionresolution_

unsigned long votca::xtp::KMCMultiple::diffusionresolution_ = 1000

private

Definition at line 63 of file kmcmultiple.h.

◆ intermediateoutput_frequency_

Index votca::xtp::KMCMultiple::intermediateoutput_frequency_ = 10000

private

Definition at line 62 of file kmcmultiple.h.

◆ outputtime_

double votca::xtp::KMCMultiple::outputtime_

private

Definition at line 60 of file kmcmultiple.h.

◆ runtime_

double votca::xtp::KMCMultiple::runtime_

private

Definition at line 59 of file kmcmultiple.h.

◆ timefile_

std::string votca::xtp::KMCMultiple::timefile_ = ""

private

Definition at line 61 of file kmcmultiple.h.

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

xtp/src/libxtp/calculators/kmcmultiple.h
xtp/src/libxtp/calculators/kmcmultiple.cc

Public Member Functions

Protected Member Functions

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ KMCMultiple()

◆ ~KMCMultiple()

Member Function Documentation

◆ Evaluate()

◆ Identify()

◆ ParseSpecificOptions()

◆ PrintChargeVelocity()

◆ PrintDiagDandMu()

◆ PrintDiffandMu()

◆ RunVSSM()

◆ WriteToEnergyFile()

◆ WriteToStateFile()

◆ WriteToTrajectory()

Member Data Documentation

◆ diffusionresolution_

◆ intermediateoutput_frequency_

◆ outputtime_

◆ runtime_

◆ timefile_