JDFTx  1.7.0
Atom Struct Reference

Information required for pair-potential evaluations. More...

#include <Coulomb.h>

Public Member Functions

 Atom (double Z, vector3<> pos, vector3<> force=vector3<>(0, 0, 0), int atomicNumber=0, int sp=0)
 

Public Attributes

double Z
 charge
 
vector3 pos
 position in lattice coordinates (covariant)
 
vector3 force
 force in lattice coordinates (contravariant)
 
int atomicNumber
 atomic number
 
int sp
 species index for atom; used for VDW
 

Detailed Description

Information required for pair-potential evaluations.


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