Kinetic Monte Carlo of several electrons or holes with site exclusion in a periodic box: drift velocity, mobility, diffusion tensor and site occupations (BulkSimulation on a bulk ToFGraph with KMCEngine). More...

#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 () 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
void	WriteRates (const Topology &top)
void	WriteOccupation (const ToFGraph &graph, const BulkSimulation::Result &result)
void	WriteTrajectory (const BulkSimulation::Result &result)
void	WriteTimeFile (const BulkSimulation::Result &result)
double	Charge () const
	sign of the carrier charge (0 for neutral excitations)

Private Attributes
Logger	log_
QMStateType	carriertype_
double	temperature_ = 0.0
Eigen::Vector3d	field_ = Eigen::Vector3d::Zero()
Eigen::Vector3d	field_Vm_ = Eigen::Vector3d::Zero()
std::string	injection_pattern_ = "*"
std::string	ignore_types_
BulkSimulation::Settings	settings_
bool	steps_ = false
double	runtime_ = 0.0
double	outputtime_ = 0.0
std::string	waitingtime_ = "exponential"
std::string	trajectoryfile_
std::string	timefile_
std::string	ratefile_
std::string	occfile_
std::string	resultfile_
bool	exact_ = true

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

Detailed Description

Kinetic Monte Carlo of several electrons or holes with site exclusion in a periodic box: drift velocity, mobility, diffusion tensor and site occupations (BulkSimulation on a bulk ToFGraph with KMCEngine).

The run length (runtime) is a simulated time in seconds if it is at most 100, otherwise a number of KMC events; outputtime is read in the same unit.

Definition at line 48 of file kmcmultiple.h.

Constructor & Destructor Documentation

◆ KMCMultiple()

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

default

◆ ~KMCMultiple()

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

overridedefault

Member Function Documentation

◆ Charge()

double votca::xtp::KMCMultiple::Charge ( ) const

private

sign of the carrier charge (0 for neutral excitations)

Definition at line 103 of file kmcmultiple.cc.

◆ Evaluate()

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

overrideprotectedvirtual

Implements votca::xtp::QMCalculator.

Definition at line 112 of file kmcmultiple.cc.

◆ Identify()

std::string votca::xtp::KMCMultiple::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 53 of file kmcmultiple.h.

◆ ParseOptions()

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

overrideprotectedvirtual

Implements votca::xtp::QMCalculator.

Definition at line 44 of file kmcmultiple.cc.

◆ WriteOccupation()

void votca::xtp::KMCMultiple::WriteOccupation	(	const ToFGraph &	graph,
		const BulkSimulation::Result &	result )

private

Definition at line 348 of file kmcmultiple.cc.

◆ WriteRates()

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

private

Definition at line 333 of file kmcmultiple.cc.

◆ WriteTimeFile()

void votca::xtp::KMCMultiple::WriteTimeFile ( const BulkSimulation::Result & result )

private

Definition at line 381 of file kmcmultiple.cc.

◆ WriteToStateFile()

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

inlineoverridevirtual

Implements votca::xtp::QMCalculator.

Definition at line 54 of file kmcmultiple.h.

◆ WriteTrajectory()

void votca::xtp::KMCMultiple::WriteTrajectory ( const BulkSimulation::Result & result )

private

Definition at line 361 of file kmcmultiple.cc.

Member Data Documentation

◆ carriertype_

QMStateType votca::xtp::KMCMultiple::carriertype_

private

Definition at line 62 of file kmcmultiple.h.

◆ exact_

bool votca::xtp::KMCMultiple::exact_ = true

private

Definition at line 78 of file kmcmultiple.h.

◆ field_

Eigen::Vector3d votca::xtp::KMCMultiple::field_ = Eigen::Vector3d::Zero()

private

Definition at line 64 of file kmcmultiple.h.

◆ field_Vm_

Eigen::Vector3d votca::xtp::KMCMultiple::field_Vm_ = Eigen::Vector3d::Zero()

private

Definition at line 65 of file kmcmultiple.h.

◆ ignore_types_

std::string votca::xtp::KMCMultiple::ignore_types_

private

Definition at line 67 of file kmcmultiple.h.

◆ injection_pattern_

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

private

Definition at line 66 of file kmcmultiple.h.

◆ log_

Logger votca::xtp::KMCMultiple::log_

private

Definition at line 61 of file kmcmultiple.h.

◆ occfile_

std::string votca::xtp::KMCMultiple::occfile_

private

Definition at line 76 of file kmcmultiple.h.

◆ outputtime_

double votca::xtp::KMCMultiple::outputtime_ = 0.0

private

Definition at line 71 of file kmcmultiple.h.

◆ ratefile_

std::string votca::xtp::KMCMultiple::ratefile_

private

Definition at line 75 of file kmcmultiple.h.

◆ resultfile_

std::string votca::xtp::KMCMultiple::resultfile_

private

Definition at line 77 of file kmcmultiple.h.

◆ runtime_

double votca::xtp::KMCMultiple::runtime_ = 0.0

private

Definition at line 70 of file kmcmultiple.h.

◆ settings_

BulkSimulation::Settings votca::xtp::KMCMultiple::settings_

private

Definition at line 68 of file kmcmultiple.h.

◆ steps_

bool votca::xtp::KMCMultiple::steps_ = false

private

Definition at line 69 of file kmcmultiple.h.

◆ temperature_

double votca::xtp::KMCMultiple::temperature_ = 0.0

private

Definition at line 63 of file kmcmultiple.h.

◆ timefile_

std::string votca::xtp::KMCMultiple::timefile_

private

Definition at line 74 of file kmcmultiple.h.

◆ trajectoryfile_

std::string votca::xtp::KMCMultiple::trajectoryfile_

private

Definition at line 73 of file kmcmultiple.h.

◆ waitingtime_

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

private

Definition at line 72 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

◆ Charge()

◆ Evaluate()

◆ Identify()

◆ ParseOptions()

◆ WriteOccupation()

◆ WriteRates()

◆ WriteTimeFile()

◆ WriteToStateFile()

◆ WriteTrajectory()

Member Data Documentation

◆ carriertype_

◆ exact_

◆ field_

◆ field_Vm_

◆ ignore_types_

◆ injection_pattern_

◆ log_

◆ occfile_

◆ outputtime_

◆ ratefile_

◆ resultfile_

◆ runtime_

◆ settings_

◆ steps_

◆ temperature_

◆ timefile_

◆ trajectoryfile_

◆ waitingtime_