JDFTx  1.7.0
Molecule::Site Struct Reference

Public Member Functions

 Site (string name, int atomicNumber=0)
void setup (const GridInfo &gInfo)
 initialize the radial functions from the properties specified above
 operator bool () const
 return whether site has been setup

Public Attributes

string name
 site name
double Rhs
 hard sphere radius
int atomicNumber
 necessary for vdW parameters
double Znuc
double sigmaNuc
 magnitude of the nuclear charge (positive) and corresponding gaussian width
double Zelec
double aElec
 magnitude of electron charge (positive) and corresponding cuspless-exponential width
double Zsite
 site charge in electrons
double deltaS
 G=0 correction potential due to electron-fluid and fluid-fluid charge kernel mismatch.
double sigmaElec
double rcElec
 width and location of peak in electron charge distribution
string elecFilename
string elecFilenameG
 include electron charge density from real- or G- space radial ASCII file
double alpha
double aPol
 isotropic polarizability and corresponding cuspless-exponential width
std::vector< vector3<> > positions
 Positions w.r.t molecular origin in the reference orientation.
RadialFunctionG w0
RadialFunctionG w1
RadialFunctionG w2
RadialFunctionG w3
RadialFunctionG w1v
RadialFunctionG w2m
 Hard sphere weight functions.
RadialFunctionG elecKernel
RadialFunctionG chargeKernel
RadialFunctionG polKernel
 Electron density, net charge density and polarizability kernels for the sites.

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