#include <kmccalculator.h>

Inheritance diagram for votca::xtp::KMCCalculator:

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Collaboration diagram for votca::xtp::KMCCalculator:

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Public Member Functions
	~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
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)

Protected Member Functions inherited from votca::xtp::QMCalculator
virtual void	ParseOptions (const tools::Property &opt)=0

virtual bool	Evaluate (Topology &top)=0

Protected Attributes
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 37 of file kmccalculator.h.

Constructor & Destructor Documentation

◆ ~KMCCalculator()

votca::xtp::KMCCalculator::~KMCCalculator ( )

overridedefault

Member Function Documentation

◆ AddtoForbiddenlist()

void votca::xtp::KMCCalculator::AddtoForbiddenlist	(	GNode &	node,
		std::vector< GNode * > &	forbiddenid
	)		const

protected

Definition at line 174 of file kmccalculator.cc.

◆ CheckForbidden()

bool votca::xtp::KMCCalculator::CheckForbidden	(	const GNode &	node,
		const std::vector< GNode * > &	forbiddenlist
	)		const

protected

Definition at line 180 of file kmccalculator.cc.

◆ CheckSurrounded()

bool votca::xtp::KMCCalculator::CheckSurrounded	(	const GNode &	node,
		const std::vector< GNode * > &	forbiddendests
	)		const

protected

Definition at line 192 of file kmccalculator.cc.

◆ ChooseAffectedCarrier()

Chargecarrier * votca::xtp::KMCCalculator::ChooseAffectedCarrier ( double cumulated_rate )

protected

Definition at line 253 of file kmccalculator.cc.

◆ ChooseHoppingDest()

const GLink & votca::xtp::KMCCalculator::ChooseHoppingDest ( const GNode & node )

protected

Definition at line 248 of file kmccalculator.cc.

◆ LoadGraph()

void votca::xtp::KMCCalculator::LoadGraph ( Topology & top )

protected

Definition at line 58 of file kmccalculator.cc.

◆ ParseCommonOptions()

void votca::xtp::KMCCalculator::ParseCommonOptions ( const tools::Property & options )

protected

Definition at line 41 of file kmccalculator.cc.

◆ ParseOptions()

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

inlinefinalvirtual

Implements votca::xtp::QMCalculator.

Definition at line 41 of file kmccalculator.h.

◆ ParseSpecificOptions()

virtual void votca::xtp::KMCCalculator::ParseSpecificOptions ( const tools::Property & options )

protectedpure virtual

Implemented in votca::xtp::KMCLifetime, and votca::xtp::KMCMultiple.

◆ Promotetime()

double votca::xtp::KMCCalculator::Promotetime ( double cumulated_rate )

protected

Definition at line 241 of file kmccalculator.cc.

◆ RandomlyAssignCarriertoSite()

void votca::xtp::KMCCalculator::RandomlyAssignCarriertoSite ( Chargecarrier & Charge )

protected

Definition at line 226 of file kmccalculator.cc.

◆ RandomlyCreateCharges()

void votca::xtp::KMCCalculator::RandomlyCreateCharges ( )

protected

Definition at line 211 of file kmccalculator.cc.

◆ ResetForbiddenlist()

void votca::xtp::KMCCalculator::ResetForbiddenlist ( std::vector< GNode * > & forbiddenid ) const

protected

Definition at line 168 of file kmccalculator.cc.

◆ RunVSSM()

virtual void votca::xtp::KMCCalculator::RunVSSM ( )

protectedpure virtual

Implemented in votca::xtp::KMCLifetime, and votca::xtp::KMCMultiple.

◆ WriteOccupationtoFile()

void votca::xtp::KMCCalculator::WriteOccupationtoFile	(	double	simtime,
		std::string	filename
	)

protected

Definition at line 289 of file kmccalculator.cc.

◆ WriteRatestoFile()

void votca::xtp::KMCCalculator::WriteRatestoFile	(	std::string	filename,
		const QMNBList &	nblist
	)

protected

Definition at line 268 of file kmccalculator.cc.

Member Data Documentation

◆ carriers_

std::vector<Chargecarrier> votca::xtp::KMCCalculator::carriers_

protected

Definition at line 72 of file kmccalculator.h.

◆ carriertype_

QMStateType votca::xtp::KMCCalculator::carriertype_

protected

Definition at line 49 of file kmccalculator.h.

◆ field_

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

protected

Definition at line 79 of file kmccalculator.h.

◆ ignoresegments_

std::string votca::xtp::KMCCalculator::ignoresegments_

protected

Definition at line 84 of file kmccalculator.h.

◆ injection_name_

std::string votca::xtp::KMCCalculator::injection_name_

protected

Definition at line 75 of file kmccalculator.h.

◆ injectionmethod_

std::string votca::xtp::KMCCalculator::injectionmethod_

protected

Definition at line 76 of file kmccalculator.h.

◆ log_

Logger votca::xtp::KMCCalculator::log_

protected

Definition at line 86 of file kmccalculator.h.

◆ maxrealtime_

double votca::xtp::KMCCalculator::maxrealtime_

protected

Definition at line 80 of file kmccalculator.h.

◆ nodes_

std::vector<GNode> votca::xtp::KMCCalculator::nodes_

protected

Definition at line 71 of file kmccalculator.h.

◆ numberofcarriers_

Index votca::xtp::KMCCalculator::numberofcarriers_

protected

Definition at line 78 of file kmccalculator.h.

◆ occfile_

std::string votca::xtp::KMCCalculator::occfile_

protected

Definition at line 83 of file kmccalculator.h.

◆ RandomVariable_

tools::Random votca::xtp::KMCCalculator::RandomVariable_

protected

Definition at line 74 of file kmccalculator.h.

◆ ratefile_

std::string votca::xtp::KMCCalculator::ratefile_

protected

Definition at line 82 of file kmccalculator.h.

◆ seed_

Index votca::xtp::KMCCalculator::seed_

protected

Definition at line 77 of file kmccalculator.h.

◆ temperature_

double votca::xtp::KMCCalculator::temperature_

protected

Definition at line 88 of file kmccalculator.h.

◆ trajectoryfile_

std::string votca::xtp::KMCCalculator::trajectoryfile_

protected

Definition at line 81 of file kmccalculator.h.

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

xtp/include/votca/xtp/kmccalculator.h
xtp/src/libxtp/kmccalculator.cc

Public Member Functions

Protected Member Functions

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

◆ ~KMCCalculator()

Member Function Documentation

◆ AddtoForbiddenlist()

◆ CheckForbidden()

◆ CheckSurrounded()

◆ ChooseAffectedCarrier()

◆ ChooseHoppingDest()

◆ LoadGraph()

◆ ParseCommonOptions()

◆ ParseOptions()

◆ ParseSpecificOptions()

◆ Promotetime()

◆ RandomlyAssignCarriertoSite()

◆ RandomlyCreateCharges()

◆ ResetForbiddenlist()

◆ RunVSSM()

◆ WriteOccupationtoFile()

◆ WriteRatestoFile()

Member Data Documentation

◆ carriers_

◆ carriertype_

◆ field_

◆ ignoresegments_

◆ injection_name_

◆ injectionmethod_

◆ log_

◆ maxrealtime_

◆ nodes_

◆ numberofcarriers_

◆ occfile_

◆ RandomVariable_

◆ ratefile_

◆ seed_

◆ temperature_

◆ trajectoryfile_