votca 2026-dev
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votca::xtp::QMPair Class Reference

#include <qmpair.h>

Collaboration diagram for votca::xtp::QMPair:
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Classes

struct  data

Public Types

enum  PairType { Hopping = 0 , Excitoncl = 1 }

Public Member Functions

 QMPair (Index id, const Segment *seg1, const Segment *seg2, const Eigen::Vector3d &delta_R)
 QMPair (const data &d, const std::vector< Segment > &segments)
Index getId () const
void setId (Index id)
const Eigen::Vector3d & R () const
double Dist () const
void setLambdaO (double lO, QMStateType state)
double getLambdaO (QMStateType state) const
double getReorg12 (QMStateType state) const
double getReorg21 (QMStateType state) const
double getJeff (QMStateType state) const
void setJeff (double Jeff, QMStateType state)
double getJeff2 (QMStateType state) const
void setJeff2 (double Jeff2, QMStateType state)
double getdE12 (QMStateType state) const
Segment Seg2PbCopy () const
const Segment * Seg1 () const
const Segment * Seg2 () const
const Segment * first ()
const Segment * second ()
void setType (PairType pair_type)
const PairType & getType () const
void WriteData (data &d) const
void ReadData (const data &d, const std::vector< Segment > &segments)

Static Public Member Functions

static std::string get_name (PairType type)
static PairType get_Enum (std::string type)
static void SetupCptTable (CptTable &table)

Private Attributes

Index id_ = -1
std::pair< const Segment *, const Segment * > segments_
Eigen::Vector3d R_ = Eigen::Vector3d::Zero()
PairType pair_type_ = PairType::Hopping
QMStateCarrierStorage< double > lambda0_
QMStateCarrierStorage< double > Jeff_
QMStateCarrierStorage< double > Jeff2_

Detailed Description

Definition at line 37 of file qmpair.h.

Member Enumeration Documentation

◆ PairType

enum votca::xtp::QMPair::PairType
Enumerator
Hopping 
Excitoncl 

Definition at line 39 of file qmpair.h.

Constructor & Destructor Documentation

◆ QMPair() [1/2]

votca::xtp::QMPair::QMPair ( Index id,
const Segment * seg1,
const Segment * seg2,
const Eigen::Vector3d & delta_R )

Definition at line 30 of file qmpair.cc.

◆ QMPair() [2/2]

votca::xtp::QMPair::QMPair ( const data & d,
const std::vector< Segment > & segments )
inline

Definition at line 91 of file qmpair.h.

Member Function Documentation

◆ Dist()

double votca::xtp::QMPair::Dist ( ) const
inline

Definition at line 99 of file qmpair.h.

◆ first()

const Segment * votca::xtp::QMPair::first ( )
inline

Definition at line 134 of file qmpair.h.

◆ get_Enum()

PairType votca::xtp::QMPair::get_Enum ( std::string type)
inlinestatic

Definition at line 78 of file qmpair.h.

◆ get_name()

std::string votca::xtp::QMPair::get_name ( PairType type)
inlinestatic

Definition at line 41 of file qmpair.h.

◆ getdE12()

double votca::xtp::QMPair::getdE12 ( QMStateType state) const
inline

Definition at line 125 of file qmpair.h.

◆ getId()

Index votca::xtp::QMPair::getId ( ) const
inline

Definition at line 95 of file qmpair.h.

◆ getJeff()

double votca::xtp::QMPair::getJeff ( QMStateType state) const
inline

Definition at line 117 of file qmpair.h.

◆ getJeff2()

double votca::xtp::QMPair::getJeff2 ( QMStateType state) const
inline

Definition at line 120 of file qmpair.h.

◆ getLambdaO()

double votca::xtp::QMPair::getLambdaO ( QMStateType state) const
inline

Definition at line 104 of file qmpair.h.

◆ getReorg12()

double votca::xtp::QMPair::getReorg12 ( QMStateType state) const
inline

Definition at line 108 of file qmpair.h.

◆ getReorg21()

double votca::xtp::QMPair::getReorg21 ( QMStateType state) const
inline

Definition at line 112 of file qmpair.h.

◆ getType()

const PairType & votca::xtp::QMPair::getType ( ) const
inline

Definition at line 138 of file qmpair.h.

◆ R()

const Eigen::Vector3d & votca::xtp::QMPair::R ( ) const
inline

Definition at line 98 of file qmpair.h.

◆ ReadData()

void votca::xtp::QMPair::ReadData ( const data & d,
const std::vector< Segment > & segments )

Definition at line 102 of file qmpair.cc.

◆ second()

const Segment * votca::xtp::QMPair::second ( )
inline

Definition at line 135 of file qmpair.h.

◆ Seg1()

const Segment * votca::xtp::QMPair::Seg1 ( ) const
inline

Definition at line 131 of file qmpair.h.

◆ Seg2()

const Segment * votca::xtp::QMPair::Seg2 ( ) const
inline

Definition at line 132 of file qmpair.h.

◆ Seg2PbCopy()

Segment votca::xtp::QMPair::Seg2PbCopy ( ) const

Definition at line 37 of file qmpair.cc.

◆ setId()

void votca::xtp::QMPair::setId ( Index id)
inline

Definition at line 96 of file qmpair.h.

◆ setJeff()

void votca::xtp::QMPair::setJeff ( double Jeff,
QMStateType state )
inline

Definition at line 118 of file qmpair.h.

◆ setJeff2()

void votca::xtp::QMPair::setJeff2 ( double Jeff2,
QMStateType state )
inline

Definition at line 121 of file qmpair.h.

◆ setLambdaO()

void votca::xtp::QMPair::setLambdaO ( double lO,
QMStateType state )
inline

Definition at line 101 of file qmpair.h.

◆ setType()

void votca::xtp::QMPair::setType ( PairType pair_type)
inline

Definition at line 137 of file qmpair.h.

◆ SetupCptTable()

void votca::xtp::QMPair::SetupCptTable ( CptTable & table)
static

Definition at line 49 of file qmpair.cc.

◆ WriteData()

void votca::xtp::QMPair::WriteData ( data & d) const

Definition at line 75 of file qmpair.cc.

Member Data Documentation

◆ id_

Index votca::xtp::QMPair::id_ = -1
private

Definition at line 146 of file qmpair.h.

◆ Jeff2_

QMStateCarrierStorage<double> votca::xtp::QMPair::Jeff2_
private

Definition at line 155 of file qmpair.h.

◆ Jeff_

QMStateCarrierStorage<double> votca::xtp::QMPair::Jeff_
private

Definition at line 154 of file qmpair.h.

◆ lambda0_

QMStateCarrierStorage<double> votca::xtp::QMPair::lambda0_
private

Definition at line 153 of file qmpair.h.

◆ pair_type_

PairType votca::xtp::QMPair::pair_type_ = PairType::Hopping
private

Definition at line 151 of file qmpair.h.

◆ R_

Eigen::Vector3d votca::xtp::QMPair::R_ = Eigen::Vector3d::Zero()
private

Definition at line 149 of file qmpair.h.

◆ segments_

std::pair<const Segment*, const Segment*> votca::xtp::QMPair::segments_
private

Definition at line 147 of file qmpair.h.

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