JDFTx  1.7.0
D3::AtomParams Struct Reference

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: