A single charge+dipole site for Ewald summation. More...

#include <ewald_sum.h>

Public Attributes
Vec3	position
	Position in Angstrom.
double	charge
	Charge in a.u. (Q00).
Vec3	dipole
	Dipole moment in a.u. (e*Bohr).
int	mol_index
	Index of the molecule this site belongs to.

Detailed Description

A single charge+dipole site for Ewald summation.

Member Data Documentation

double occ::mults::EwaldSite::charge

Charge in a.u. (Q00).

Vec3 occ::mults::EwaldSite::dipole

Dipole moment in a.u. (e*Bohr).

int occ::mults::EwaldSite::mol_index

Index of the molecule this site belongs to.

Vec3 occ::mults::EwaldSite::position

Position in Angstrom.

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