H_Ewald_pw.h

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#ifndef H_EWALD_PW_H
#define H_EWALD_PW_H
 
#include "source_base/global_function.h"
#include "source_cell/unitcell.h"
#include "source_basis/module_pw/pw_basis.h"
 
class H_Ewald_pw 
{
  public:
    H_Ewald_pw();
    ~H_Ewald_pw();
 
    // compute the Ewald energy
    static double compute_ewald(const UnitCell& cell,
                                const ModulePW::PW_Basis* rho_basis,
                                const ModuleBase::ComplexMatrix& strucFac);
 
  public:
    static int estimate_mxr(const double &rmax, const ModuleBase::Matrix3 &bg);
 
    static void rgen(
        const ModuleBase::Vector3<double> &dtau,
        const double &rmax,
        int *irr,
        const ModuleBase::Matrix3 &at,
        const ModuleBase::Matrix3 &bg,
        ModuleBase::Vector3<double> *r,
        double *r2,
      const int mxr,
        int  &nrm
    );
 
    // the coefficient of ewald method
    static double alpha;
    static int mxr;
 
};
 
#endif //ewald energy