#include <kmclifetime.h>

Inheritance diagram for votca::xtp::KMCLifetime:

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Collaboration diagram for votca::xtp::KMCLifetime:

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Public Member Functions
	KMCLifetime ()=default

	~KMCLifetime ()=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	WriteDecayProbability (std::string filename)

void	RunVSSM ()

void	WriteToTraj (std::fstream &traj, unsigned long insertioncount, double simtime, const Chargecarrier &affectedcarrier) const

void	ReadLifetimeFile (std::string filename)

Private Attributes
std::string	probfile_

bool	do_carrierenergy_

std::string	energy_outputfile_

double	alpha_

unsigned long	outputsteps_

unsigned long	insertions_

std::string	lifetimefile_

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 28 of file kmclifetime.h.

Constructor & Destructor Documentation

◆ KMCLifetime()

votca::xtp::KMCLifetime::KMCLifetime ( )

default

◆ ~KMCLifetime()

votca::xtp::KMCLifetime::~KMCLifetime ( )

default

Member Function Documentation

◆ Evaluate()

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

protectedvirtual

Implements votca::xtp::QMCalculator.

Definition at line 374 of file kmclifetime.cc.

◆ Identify()

std::string votca::xtp::KMCLifetime::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 33 of file kmclifetime.h.

◆ ParseSpecificOptions()

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

protectedvirtual

Implements votca::xtp::KMCCalculator.

Definition at line 42 of file kmclifetime.cc.

◆ ReadLifetimeFile()

void votca::xtp::KMCLifetime::ReadLifetimeFile ( std::string filename )

private

Definition at line 102 of file kmclifetime.cc.

◆ RunVSSM()

void votca::xtp::KMCLifetime::RunVSSM ( )

privatevirtual

Implements votca::xtp::KMCCalculator.

Definition at line 156 of file kmclifetime.cc.

◆ WriteDecayProbability()

void votca::xtp::KMCLifetime::WriteDecayProbability ( std::string filename )

private

Definition at line 65 of file kmclifetime.cc.

◆ WriteToStateFile()

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

inlinevirtual

Implements votca::xtp::QMCalculator.

Definition at line 32 of file kmclifetime.h.

◆ WriteToTraj()

void votca::xtp::KMCLifetime::WriteToTraj	(	std::fstream &	traj,
		unsigned long	insertioncount,
		double	simtime,
		const Chargecarrier &	affectedcarrier
	)		const

private

Definition at line 143 of file kmclifetime.cc.

Member Data Documentation

◆ alpha_

double votca::xtp::KMCLifetime::alpha_

private

Definition at line 50 of file kmclifetime.h.

◆ do_carrierenergy_

bool votca::xtp::KMCLifetime::do_carrierenergy_

private

Definition at line 48 of file kmclifetime.h.

◆ energy_outputfile_

std::string votca::xtp::KMCLifetime::energy_outputfile_

private

Definition at line 49 of file kmclifetime.h.

◆ insertions_

unsigned long votca::xtp::KMCLifetime::insertions_

private

Definition at line 52 of file kmclifetime.h.

◆ lifetimefile_

std::string votca::xtp::KMCLifetime::lifetimefile_

private

Definition at line 53 of file kmclifetime.h.

◆ outputsteps_

unsigned long votca::xtp::KMCLifetime::outputsteps_

private

Definition at line 51 of file kmclifetime.h.

◆ probfile_

std::string votca::xtp::KMCLifetime::probfile_

private

Definition at line 47 of file kmclifetime.h.

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

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

Public Member Functions

Protected Member Functions

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ KMCLifetime()

◆ ~KMCLifetime()

Member Function Documentation

◆ Evaluate()

◆ Identify()

◆ ParseSpecificOptions()

◆ ReadLifetimeFile()

◆ RunVSSM()

◆ WriteDecayProbability()

◆ WriteToStateFile()

◆ WriteToTraj()

Member Data Documentation

◆ alpha_

◆ do_carrierenergy_

◆ energy_outputfile_

◆ insertions_

◆ lifetimefile_

◆ outputsteps_

◆ probfile_