Kinetic Monte Carlo of excitons (or other carriers) with site-dependent lifetimes in a periodic box: lifetime, distance travelled and diffusion length, where the excitons decay, site occupations (LifetimeSimulation on a bulk ToFGraph with KMCEngine). For one exciton also the exact averages without sampling. More...

#include <kmclifetime.h>

Inheritance diagram for votca::xtp::KMCLifetime:

[legend]

Collaboration diagram for votca::xtp::KMCLifetime:

[legend]

Public Member Functions
	KMCLifetime ()=default
	~KMCLifetime () override=default
std::string	Identify () const override
	Calculator name.
bool	WriteToStateFile () const override
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	ParseOptions (const tools::Property &options) override
bool	Evaluate (Topology &top) override

Private Member Functions
std::vector< double >	ReadDecayRates (const ToFGraph &graph) const
void	WriteRates (const Topology &top)
void	WriteDecayProbabilities (const ToFGraph &graph, const std::vector< double > &decay, const LifetimeSimulation::Result kmc, const LifetimeSimulation::ExactResult exact)

Private Attributes
Logger	log_
QMStateType	carriertype_
double	temperature_ = 0.0
std::string	injection_pattern_ = "*"
std::string	ignore_types_
LifetimeSimulation::Settings	settings_
Index	insertions_ = 0
bool	exact_ = true
bool	carrierenergy_ = false
double	alpha_ = 0.05
std::string	waitingtime_ = "exponential"
std::string	lifetimefile_
std::string	trajectoryfile_
std::string	ratefile_
std::string	occfile_
std::string	probfile_
std::string	energyfile_
std::string	resultfile_

Additional Inherited Members
Protected Attributes inherited from votca::tools::Calculator
Index	nThreads_
bool	maverick_

Detailed Description

Kinetic Monte Carlo of excitons (or other carriers) with site-dependent lifetimes in a periodic box: lifetime, distance travelled and diffusion length, where the excitons decay, site occupations (LifetimeSimulation on a bulk ToFGraph with KMCEngine). For one exciton also the exact averages without sampling.

Definition at line 45 of file kmclifetime.h.

Constructor & Destructor Documentation

◆ KMCLifetime()

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

default

◆ ~KMCLifetime()

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

overridedefault

Member Function Documentation

◆ Evaluate()

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

overrideprotectedvirtual

Implements votca::xtp::QMCalculator.

Definition at line 121 of file kmclifetime.cc.

◆ Identify()

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

inlineoverridevirtual

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 50 of file kmclifetime.h.

◆ ParseOptions()

void votca::xtp::KMCLifetime::ParseOptions ( const tools::Property & options )

overrideprotectedvirtual

Implements votca::xtp::QMCalculator.

Definition at line 44 of file kmclifetime.cc.

◆ ReadDecayRates()

std::vector< double > votca::xtp::KMCLifetime::ReadDecayRates ( const ToFGraph & graph ) const

private

Definition at line 85 of file kmclifetime.cc.

◆ WriteDecayProbabilities()

void votca::xtp::KMCLifetime::WriteDecayProbabilities	(	const ToFGraph &	graph,
		const std::vector< double > &	decay,
		const LifetimeSimulation::Result *	kmc,
		const LifetimeSimulation::ExactResult *	exact )

private

Definition at line 315 of file kmclifetime.cc.

◆ WriteRates()

void votca::xtp::KMCLifetime::WriteRates ( const Topology & top )

private

Definition at line 300 of file kmclifetime.cc.

◆ WriteToStateFile()

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

inlineoverridevirtual

Implements votca::xtp::QMCalculator.

Definition at line 51 of file kmclifetime.h.

Member Data Documentation

◆ alpha_

double votca::xtp::KMCLifetime::alpha_ = 0.05

private

Definition at line 67 of file kmclifetime.h.

◆ carrierenergy_

bool votca::xtp::KMCLifetime::carrierenergy_ = false

private

Definition at line 66 of file kmclifetime.h.

◆ carriertype_

QMStateType votca::xtp::KMCLifetime::carriertype_

private

Definition at line 59 of file kmclifetime.h.

◆ energyfile_

std::string votca::xtp::KMCLifetime::energyfile_

private

Definition at line 74 of file kmclifetime.h.

◆ exact_

bool votca::xtp::KMCLifetime::exact_ = true

private

Definition at line 65 of file kmclifetime.h.

◆ ignore_types_

std::string votca::xtp::KMCLifetime::ignore_types_

private

Definition at line 62 of file kmclifetime.h.

◆ injection_pattern_

std::string votca::xtp::KMCLifetime::injection_pattern_ = "*"

private

Definition at line 61 of file kmclifetime.h.

◆ insertions_

Index votca::xtp::KMCLifetime::insertions_ = 0

private

Definition at line 64 of file kmclifetime.h.

◆ lifetimefile_

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

private

Definition at line 69 of file kmclifetime.h.

◆ log_

Logger votca::xtp::KMCLifetime::log_

private

Definition at line 58 of file kmclifetime.h.

◆ occfile_

std::string votca::xtp::KMCLifetime::occfile_

private

Definition at line 72 of file kmclifetime.h.

◆ probfile_

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

private

Definition at line 73 of file kmclifetime.h.

◆ ratefile_

std::string votca::xtp::KMCLifetime::ratefile_

private

Definition at line 71 of file kmclifetime.h.

◆ resultfile_

std::string votca::xtp::KMCLifetime::resultfile_

private

Definition at line 75 of file kmclifetime.h.

◆ settings_

LifetimeSimulation::Settings votca::xtp::KMCLifetime::settings_

private

Definition at line 63 of file kmclifetime.h.

◆ temperature_

double votca::xtp::KMCLifetime::temperature_ = 0.0

private

Definition at line 60 of file kmclifetime.h.

◆ trajectoryfile_

std::string votca::xtp::KMCLifetime::trajectoryfile_

private

Definition at line 70 of file kmclifetime.h.

◆ waitingtime_

std::string votca::xtp::KMCLifetime::waitingtime_ = "exponential"

private

Definition at line 68 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()

◆ ParseOptions()

◆ ReadDecayRates()

◆ WriteDecayProbabilities()

◆ WriteRates()

◆ WriteToStateFile()

Member Data Documentation

◆ alpha_

◆ carrierenergy_

◆ carriertype_

◆ energyfile_

◆ exact_

◆ ignore_types_

◆ injection_pattern_

◆ insertions_

◆ lifetimefile_

◆ log_

◆ occfile_

◆ probfile_

◆ ratefile_

◆ resultfile_

◆ settings_

◆ temperature_

◆ trajectoryfile_

◆ waitingtime_