of_stress_pw.h

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#ifndef OF_STRESS_PW_H
#define OF_STRESS_PW_H
 
#include "source_estate/elecstate.h"
#include "source_pw/module_pwdft/VL_in_pw.h"
#include "source_pw/module_pwdft/stress_func.h"
 
class OF_Stress_PW : public Stress_Func<double>
{
  public:
    OF_Stress_PW(const elecstate::ElecState* pelec_in, ModulePW::PW_Basis* rhopw_in)
        : pelec(pelec_in), rhopw(rhopw_in){};
 
    // calculate the stress in OFDFT
    void cal_stress(ModuleBase::matrix& sigmatot,
                    ModuleBase::matrix& kinetic_stress,
                    UnitCell& ucell,
                    ModuleSymmetry::Symmetry* p_symm,
                    const pseudopot_cell_vl& locpp,
                    Structure_Factor* p_sf,
                    K_Vectors* p_kv);
 
  protected:
    // call the vdw stress
    void stress_vdw(ModuleBase::matrix& smearing_sigma,
                    UnitCell& ucell); // force and stress calculated in vdw together.
 
    const elecstate::ElecState* pelec = nullptr;
    ModulePW::PW_Basis* rhopw = nullptr;
};
#endif