JDFTx  1.7.0
Ewald Class Referenceabstract

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)


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