Ewald Class Reference

Abstract base class for Ewald summation in arbitrary dimension. More...

#include <Coulomb.h>

Public Member Functions
virtual double	energyAndGrad (std::vector< Atom > &atoms, matrix3<> *E_RRT=0) const =0

Detailed Description

Abstract base class for Ewald summation in arbitrary dimension.

Member Function Documentation

energyAndGrad()

virtual double Ewald::energyAndGrad ( std::vector< Atom > &  atoms, matrix3<> *  E_RRT = 0  ) const

pure virtual

Get the energy of a point charge configurtaion, and accumulate corresponding forces The implementation will shift each Atom::pos by lattice vectors to bring it to the fundamental zone (or Wigner-Seitz cell as appropriate) If E_RRT is non-null, accumulate contrbutions to the symmetric lattice derivative (stress * volume)

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

• core/Coulomb.h