votca::xtp::KMCLifetime Class Reference

#include <kmclifetime.h>

Inheritance diagram for votca::xtp::KMCLifetime:

Collaboration diagram for votca::xtp::KMCLifetime:

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	Package () const final
	Package name.
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
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
void	LoadGraph (Topology &top)
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)
Protected Member Functions inherited from votca::xtp::QMCalculator

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.

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

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