Time of flight and mobility from the graph random walk: expected hitting times of the sink region, solved as a sparse linear system instead of sampled by kinetic Monte Carlo. More...

#include <grw.h>

Inheritance diagram for votca::xtp::GRW:

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Collaboration diagram for votca::xtp::GRW:

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Public Member Functions
	GRW ()=default
	~GRW () 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	WriteSources (const ToFGraph &graph, const GraphRandomWalk::Result &result) const
void	WriteOccupation (const ToFGraph &graph, const GraphRandomWalk::Result &result) const

Private Attributes
Logger	log_
QMStateType	carriertype_
double	temperature_ = 0.0
Eigen::Vector3d	field_ = Eigen::Vector3d::Zero()
Eigen::Vector3d	field_Vm_ = Eigen::Vector3d::Zero()
ToFGraph::Options	tof_
Index	carriers_ = 1
GraphRandomWalk::Solver	solver_ = GraphRandomWalk::Solver::Auto
GraphRandomWalk::Settings	settings_
GraphRandomWalk::Observable	observable_ = GraphRandomWalk::Observable::First
std::string	sourcefile_
std::string	occupationfile_
std::string	resultfile_

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

Detailed Description

Time of flight and mobility from the graph random walk: expected hitting times of the sink region, solved as a sparse linear system instead of sampled by kinetic Monte Carlo.

Definition at line 38 of file grw.h.

Constructor & Destructor Documentation

◆ GRW()

votca::xtp::GRW::GRW ( )

default

◆ ~GRW()

votca::xtp::GRW::~GRW ( )

overridedefault

Member Function Documentation

◆ Evaluate()

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

overrideprotectedvirtual

Implements votca::xtp::QMCalculator.

Definition at line 67 of file grw.cc.

◆ Identify()

std::string votca::xtp::GRW::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 43 of file grw.h.

◆ ParseOptions()

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

overrideprotectedvirtual

Implements votca::xtp::QMCalculator.

Definition at line 38 of file grw.cc.

◆ WriteOccupation()

void votca::xtp::GRW::WriteOccupation	(	const ToFGraph &	graph,
		const GraphRandomWalk::Result &	result ) const

private

Definition at line 202 of file grw.cc.

◆ WriteSources()

void votca::xtp::GRW::WriteSources	(	const ToFGraph &	graph,
		const GraphRandomWalk::Result &	result ) const

private

Definition at line 181 of file grw.cc.

◆ WriteToStateFile()

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

inlineoverridevirtual

Implements votca::xtp::QMCalculator.

Definition at line 44 of file grw.h.

Member Data Documentation

◆ carriers_

Index votca::xtp::GRW::carriers_ = 1

private

Definition at line 62 of file grw.h.

◆ carriertype_

QMStateType votca::xtp::GRW::carriertype_

private

Definition at line 57 of file grw.h.

◆ field_

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

private

Definition at line 59 of file grw.h.

◆ field_Vm_

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

private

Definition at line 60 of file grw.h.

◆ log_

Logger votca::xtp::GRW::log_

private

Definition at line 56 of file grw.h.

◆ observable_

GraphRandomWalk::Observable votca::xtp::GRW::observable_ = GraphRandomWalk::Observable::First

private

Definition at line 65 of file grw.h.

◆ occupationfile_

std::string votca::xtp::GRW::occupationfile_

private

Definition at line 67 of file grw.h.

◆ resultfile_

std::string votca::xtp::GRW::resultfile_

private

Definition at line 68 of file grw.h.

◆ settings_

GraphRandomWalk::Settings votca::xtp::GRW::settings_

private

Definition at line 64 of file grw.h.

◆ solver_

GraphRandomWalk::Solver votca::xtp::GRW::solver_ = GraphRandomWalk::Solver::Auto

private

Definition at line 63 of file grw.h.

◆ sourcefile_

std::string votca::xtp::GRW::sourcefile_

private

Definition at line 66 of file grw.h.

◆ temperature_

double votca::xtp::GRW::temperature_ = 0.0

private

Definition at line 58 of file grw.h.

◆ tof_

ToFGraph::Options votca::xtp::GRW::tof_

private

Definition at line 61 of file grw.h.

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

xtp/src/libxtp/calculators/grw.h
xtp/src/libxtp/calculators/grw.cc

Public Member Functions

Protected Member Functions

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ GRW()

◆ ~GRW()

Member Function Documentation

◆ Evaluate()

◆ Identify()

◆ ParseOptions()

◆ WriteOccupation()

◆ WriteSources()

◆ WriteToStateFile()

Member Data Documentation

◆ carriers_

◆ carriertype_

◆ field_

◆ field_Vm_

◆ log_

◆ observable_

◆ occupationfile_

◆ resultfile_

◆ settings_

◆ solver_

◆ sourcefile_

◆ temperature_

◆ tof_