esolver_ks_pw.h

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#ifndef ESOLVER_KS_PW_H
#define ESOLVER_KS_PW_H
#include "./esolver_ks.h"
#include "source_psi/setup_psi_pw.h" // mohan add 20251012
#include "source_pw/module_pwdft/VSep_in_pw.h"
#include "source_pw/module_pwdft/global.h"
#include "source_pw/module_pwdft/module_exx_helper/exx_helper.h"
#include "source_pw/module_pwdft/operator_pw/velocity_pw.h"
 
#include <memory>
#include <source_base/macros.h>
 
namespace ModuleESolver
{
 
template <typename T, typename Device = base_device::DEVICE_CPU>
class ESolver_KS_PW : public ESolver_KS<T, Device>
{
  private:
    using Real = typename GetTypeReal<T>::type;
 
  public:
    ESolver_KS_PW();
 
    ~ESolver_KS_PW();
 
    void before_all_runners(UnitCell& ucell, const Input_para& inp) override;
 
    double cal_energy() override;
 
    void cal_force(UnitCell& ucell, ModuleBase::matrix& force) override;
 
    void cal_stress(UnitCell& ucell, ModuleBase::matrix& stress) override;
 
    void after_all_runners(UnitCell& ucell) override;
 
    Exx_Helper<T, Device> exx_helper;
 
  protected:
    virtual void before_scf(UnitCell& ucell, const int istep) override;
 
    virtual void iter_init(UnitCell& ucell, const int istep, const int iter) override;
 
    virtual void iter_finish(UnitCell& ucell, const int istep, int& iter, bool& conv_esolver) override;
 
    virtual void after_scf(UnitCell& ucell, const int istep, const bool conv_esolver) override;
 
    virtual void others(UnitCell& ucell, const int istep) override;
 
    virtual void hamilt2rho_single(UnitCell& ucell, const int istep, const int iter, const double ethr) override;
 
    virtual void allocate_hamilt(const UnitCell& ucell);
    virtual void deallocate_hamilt();
 
    // Electronic wave function psi
    Setup_Psi_pw<T, Device> stp;
 
    // DFT-1/2 method
    VSep* vsep_cell = nullptr;
 
    // for get_pchg and get_wf, use ctx as input of fft
    Device* ctx = {};
 
    // for device to host data transformation
    base_device::AbacusDevice_t device = {};
 
};
} // namespace ModuleESolver
#endif