occ::mults::EwaldSite Struct Reference

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

charge

double occ::mults::EwaldSite::charge

Charge in a.u. (Q00)

dipole

Vec3 occ::mults::EwaldSite::dipole

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

mol_index

int occ::mults::EwaldSite::mol_index

Index of the molecule this site belongs to.

position

Vec3 occ::mults::EwaldSite::position

Position in Angstrom.

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

• /home/runner/work/occ/occ/include/occ/mults/ewald_sum.h