Parameter set per atom type. More...

#include <VanDerWaalsD3.h>

Public Member Functions
matrix	getL (double observedCN, matrix &Lprime) const
	compute weights and derivative of each reference CN at observed CN

Public Attributes
int	Z
	atomic number

double	sqrtQ
	sqrt(Q) involved in computing C8 from C6

double	k2Rcov
	Covalent radius in bohrs, scaled by k2 = 4/3.

std::vector< double >	CN
	reference coordination numbers

std::vector< int >	iCN
	index of each CN term in coefficient array

Detailed Description

Parameter set per atom type.

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

Public Member Functions