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Ewald Class Referenceabstract
Long-range interactions

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

#include <Coulomb.h>

Public Member Functions

virtual double energyAndGrad (std::vector< Atom > &atoms) const =0
 

Detailed Description

Abstract base class for Ewald summation in arbitrary dimension.

Member Function Documentation

virtual double Ewald::energyAndGrad ( std::vector< Atom > &  atoms) 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)

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