#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	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)

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_