stress_pw.h

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#ifndef STRESS_PW_H
#define STRESS_PW_H
 
#include "source_estate/elecstate.h"
#include "source_pw/module_pwdft/vl_pw.h"
#include "stress_func.h"
#include "source_lcao/module_dftu/dftu.h" // mohan add 2025-11-07
 
template <typename FPTYPE, typename Device = base_device::DEVICE_CPU>
class Stress_PW : public Stress_Func<FPTYPE, Device>
{
  public:
    Stress_PW(const elecstate::ElecState* pelec_in) : pelec(pelec_in){};
 
    // calculate the stress in PW basis
    void cal_stress(ModuleBase::matrix& smearing_sigmatot,
            UnitCell& ucell,
            Plus_U &dftu, // mhan add 2025-11-07 
            const pseudopot_cell_vl& locpp,
            const pseudopot_cell_vnl& nlpp,
            ModulePW::PW_Basis* rho_basis,
            ModuleSymmetry::Symmetry* p_symm,
            Structure_Factor* p_sf,
            K_Vectors* p_kv,
            ModulePW::PW_Basis_K* wfc_basis,
            const psi::Psi <std::complex<FPTYPE>, Device>* d_psi_in = nullptr);
 
  protected:
    // call the vdw stress
    void stress_vdw(ModuleBase::matrix& smearing_sigma,
                    UnitCell& ucell); // force and stress calculated in vdw together.
 
    // the stress from the non-local pseudopotentials in uspp
    // which is due to the dependence of the Q function on the atomic position
    void stress_us(ModuleBase::matrix& sigma,
                   ModulePW::PW_Basis* rho_basis,
                   const pseudopot_cell_vnl& nlpp,
                   const UnitCell& ucell); // nonlocal part of uspp in PW basis
 
    // exx stress due to the scaling of the lattice vectors
    // see 10.1103/PhysRevB.73.125120 for details
    void stress_exx(ModuleBase::matrix& sigma,
                    const ModuleBase::matrix& wg,
                    ModulePW::PW_Basis* rho_basis,
                    ModulePW::PW_Basis_K* wfc_basis,
                    const K_Vectors* p_kv,
                    const psi::Psi <std::complex<FPTYPE>, Device>* d_psi_in,
                    const UnitCell& ucell); // exx stress in PW basis
 
    const elecstate::ElecState* pelec = nullptr;
};
#endif