OpenMD  2.5
Molecular Dynamics in the Open
OpenMD::FluctuatingChargeAdapter Class Reference

#include <FluctuatingChargeAdapter.hpp>

Public Member Functions

 FluctuatingChargeAdapter (AtomType *AT)
 
void makeFluctuatingCharge (RealType chargeMass, RealType electronegativity, RealType hardness, int slaterN, RealType slaterZeta)
 
void makeFluctuatingCharge (RealType chargeMass, RealType electronegativity, RealType hardness, int slaterN)
 
void makeFluctuatingCharge (RealType chargeMass, RealType curvature, RealType coupling, vector< pair< RealType, RealType > > diabaticStates)
 
void makeFluctuatingCharge (RealType chargeMass, int nValence, RealType curvature, RealType coupling, vector< pair< RealType, RealType > > diabaticStates)
 
bool isFluctuatingCharge ()
 
bool isMetallic ()
 
bool hasMultipleMinima ()
 
RealType getChargeMass ()
 
RealType getElectronegativity ()
 
RealType getHardness ()
 
int getSlaterN ()
 
int getNValence ()
 
RealType getSlaterZeta ()
 
RealType getCoupling ()
 
RealType getCurvature ()
 
vector< pair< RealType, RealType > > getDiabaticStates ()
 

Private Member Functions

FluctuatingAtypeParametersgetFluctuatingChargeParam ()
 

Private Attributes

AtomTypeat_
 

Detailed Description

Definition at line 69 of file FluctuatingChargeAdapter.hpp.

Constructor & Destructor Documentation

◆ FluctuatingChargeAdapter()

OpenMD::FluctuatingChargeAdapter::FluctuatingChargeAdapter ( AtomType AT)
inline

Definition at line 71 of file FluctuatingChargeAdapter.hpp.

Member Function Documentation

◆ getChargeMass()

RealType OpenMD::FluctuatingChargeAdapter::getChargeMass ( )

◆ getCoupling()

RealType OpenMD::FluctuatingChargeAdapter::getCoupling ( )

◆ getCurvature()

RealType OpenMD::FluctuatingChargeAdapter::getCurvature ( )

◆ getDiabaticStates()

vector< pair< RealType, RealType > > OpenMD::FluctuatingChargeAdapter::getDiabaticStates ( )

◆ getElectronegativity()

RealType OpenMD::FluctuatingChargeAdapter::getElectronegativity ( )

◆ getFluctuatingChargeParam()

◆ getHardness()

RealType OpenMD::FluctuatingChargeAdapter::getHardness ( )

◆ getNValence()

int OpenMD::FluctuatingChargeAdapter::getNValence ( )

◆ getSlaterN()

int OpenMD::FluctuatingChargeAdapter::getSlaterN ( )

◆ getSlaterZeta()

RealType OpenMD::FluctuatingChargeAdapter::getSlaterZeta ( )

◆ hasMultipleMinima()

bool OpenMD::FluctuatingChargeAdapter::hasMultipleMinima ( )

◆ isFluctuatingCharge()

◆ isMetallic()

bool OpenMD::FluctuatingChargeAdapter::isMetallic ( )

◆ makeFluctuatingCharge() [1/4]

◆ makeFluctuatingCharge() [2/4]

◆ makeFluctuatingCharge() [3/4]

void OpenMD::FluctuatingChargeAdapter::makeFluctuatingCharge ( RealType  chargeMass,
RealType  curvature,
RealType  coupling,
vector< pair< RealType, RealType > >  diabaticStates 
)

◆ makeFluctuatingCharge() [4/4]

Member Data Documentation

◆ at_

AtomType* OpenMD::FluctuatingChargeAdapter::at_
private

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