OpenMD  2.5
Molecular Dynamics in the Open
OpenMD::FluctuatingAtypeParameters Struct Reference

#include <FluctuatingChargeAdapter.hpp>

Public Attributes

RealType chargeMass
 
bool hasMultipleMinima
 
bool isMetallic
 
int nValence
 
RealType electronegativity
 
RealType hardness
 
int slaterN
 
RealType slaterZeta
 
RealType curvature
 
RealType coupling
 
vector< pair< RealType, RealType > > diabaticStates
 

Detailed Description

Definition at line 54 of file FluctuatingChargeAdapter.hpp.

Member Data Documentation

◆ chargeMass

RealType OpenMD::FluctuatingAtypeParameters::chargeMass

◆ coupling

RealType OpenMD::FluctuatingAtypeParameters::coupling

multiple minima curvature for charge states

Definition at line 64 of file FluctuatingChargeAdapter.hpp.

Referenced by OpenMD::FluctuatingChargeAdapter::getCoupling(), and OpenMD::FluctuatingChargeAdapter::makeFluctuatingCharge().

◆ curvature

RealType OpenMD::FluctuatingAtypeParameters::curvature

◆ diabaticStates

vector<pair<RealType, RealType> > OpenMD::FluctuatingAtypeParameters::diabaticStates

multiple minima EVB coupling for charge states

Definition at line 65 of file FluctuatingChargeAdapter.hpp.

Referenced by OpenMD::FluctuatingChargeAdapter::getDiabaticStates(), and OpenMD::FluctuatingChargeAdapter::makeFluctuatingCharge().

◆ electronegativity

RealType OpenMD::FluctuatingAtypeParameters::electronegativity

◆ hardness

RealType OpenMD::FluctuatingAtypeParameters::hardness

◆ hasMultipleMinima

bool OpenMD::FluctuatingAtypeParameters::hasMultipleMinima

◆ isMetallic

bool OpenMD::FluctuatingAtypeParameters::isMetallic

◆ nValence

int OpenMD::FluctuatingAtypeParameters::nValence

◆ slaterN

int OpenMD::FluctuatingAtypeParameters::slaterN

◆ slaterZeta

RealType OpenMD::FluctuatingAtypeParameters::slaterZeta

principal quantum number for Slater orbitals

Definition at line 62 of file FluctuatingChargeAdapter.hpp.

Referenced by OpenMD::FluctuatingChargeAdapter::getSlaterZeta(), and OpenMD::FluctuatingChargeAdapter::makeFluctuatingCharge().


The documentation for this struct was generated from the following file: