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

#include <Electrostatic.hpp>

Public Attributes

bool is_Charge
 
bool is_Dipole
 
bool is_Quadrupole
 
bool is_Fluctuating
 
bool has_MultipleMinima
 
RealType fixedCharge
 
RealType hardness
 
RealType electronegativity
 
int slaterN
 
RealType slaterZeta
 
RealType curvature
 
RealType coupling
 
vector< pair< int, RealType > > diabats
 
Vector3d dipole
 
Mat3x3d quadrupole
 

Detailed Description

Definition at line 57 of file Electrostatic.hpp.

Member Data Documentation

◆ coupling

RealType OpenMD::ElectrostaticAtomData::coupling

Definition at line 69 of file Electrostatic.hpp.

◆ curvature

RealType OpenMD::ElectrostaticAtomData::curvature

Definition at line 68 of file Electrostatic.hpp.

◆ diabats

vector<pair<int, RealType> > OpenMD::ElectrostaticAtomData::diabats

Definition at line 70 of file Electrostatic.hpp.

◆ dipole

Vector3d OpenMD::ElectrostaticAtomData::dipole

◆ electronegativity

RealType OpenMD::ElectrostaticAtomData::electronegativity

Definition at line 65 of file Electrostatic.hpp.

Referenced by OpenMD::Electrostatic::addType().

◆ fixedCharge

◆ hardness

RealType OpenMD::ElectrostaticAtomData::hardness

Definition at line 64 of file Electrostatic.hpp.

Referenced by OpenMD::Electrostatic::addType().

◆ has_MultipleMinima

bool OpenMD::ElectrostaticAtomData::has_MultipleMinima

Definition at line 62 of file Electrostatic.hpp.

◆ is_Charge

◆ is_Dipole

◆ is_Fluctuating

◆ is_Quadrupole

◆ quadrupole

Mat3x3d OpenMD::ElectrostaticAtomData::quadrupole

◆ slaterN

int OpenMD::ElectrostaticAtomData::slaterN

Definition at line 66 of file Electrostatic.hpp.

Referenced by OpenMD::Electrostatic::addType().

◆ slaterZeta

RealType OpenMD::ElectrostaticAtomData::slaterZeta

Definition at line 67 of file Electrostatic.hpp.

Referenced by OpenMD::Electrostatic::addType().


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