votca 2025.1-dev
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votca::xtp::KMCLifetime Class Referencefinal

#include <kmclifetime.h>

Inheritance diagram for votca::xtp::KMCLifetime:
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Collaboration diagram for votca::xtp::KMCLifetime:
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Public Member Functions

 KMCLifetime ()=default
 ~KMCLifetime ()=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 WriteDecayProbability (std::string filename)
void RunVSSM ()
void WriteToTraj (std::fstream &traj, unsigned long insertioncount, double simtime, const Chargecarrier &affectedcarrier) const
void ReadLifetimeFile (std::string filename)

Private Attributes

std::string probfile_
bool do_carrierenergy_
std::string energy_outputfile_
double alpha_
unsigned long outputsteps_
unsigned long insertions_
std::string lifetimefile_

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 28 of file kmclifetime.h.

Constructor & Destructor Documentation

◆ KMCLifetime()

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

◆ ~KMCLifetime()

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

Member Function Documentation

◆ Evaluate()

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

Implements votca::xtp::QMCalculator.

Definition at line 374 of file kmclifetime.cc.

◆ Identify()

std::string votca::xtp::KMCLifetime::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 33 of file kmclifetime.h.

◆ ParseSpecificOptions()

void votca::xtp::KMCLifetime::ParseSpecificOptions ( const tools::Property & user_options)
protectedvirtual

Implements votca::xtp::KMCCalculator.

Definition at line 42 of file kmclifetime.cc.

◆ ReadLifetimeFile()

void votca::xtp::KMCLifetime::ReadLifetimeFile ( std::string filename)
private

Definition at line 102 of file kmclifetime.cc.

◆ RunVSSM()

void votca::xtp::KMCLifetime::RunVSSM ( )
privatevirtual

Implements votca::xtp::KMCCalculator.

Definition at line 156 of file kmclifetime.cc.

◆ WriteDecayProbability()

void votca::xtp::KMCLifetime::WriteDecayProbability ( std::string filename)
private

Definition at line 65 of file kmclifetime.cc.

◆ WriteToStateFile()

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

Implements votca::xtp::QMCalculator.

Definition at line 32 of file kmclifetime.h.

◆ WriteToTraj()

void votca::xtp::KMCLifetime::WriteToTraj ( std::fstream & traj,
unsigned long insertioncount,
double simtime,
const Chargecarrier & affectedcarrier ) const
private

Definition at line 143 of file kmclifetime.cc.

Member Data Documentation

◆ alpha_

double votca::xtp::KMCLifetime::alpha_
private

Definition at line 50 of file kmclifetime.h.

◆ do_carrierenergy_

bool votca::xtp::KMCLifetime::do_carrierenergy_
private

Definition at line 48 of file kmclifetime.h.

◆ energy_outputfile_

std::string votca::xtp::KMCLifetime::energy_outputfile_
private

Definition at line 49 of file kmclifetime.h.

◆ insertions_

unsigned long votca::xtp::KMCLifetime::insertions_
private

Definition at line 52 of file kmclifetime.h.

◆ lifetimefile_

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

Definition at line 53 of file kmclifetime.h.

◆ outputsteps_

unsigned long votca::xtp::KMCLifetime::outputsteps_
private

Definition at line 51 of file kmclifetime.h.

◆ probfile_

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

Definition at line 47 of file kmclifetime.h.

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