exx_helper.h

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//
// For EXX in PW.
//
#include "source_psi/psi.h"
#include "source_base/matrix.h"
#include "source_pw/module_pwdft/global.h"
#include "source_pw/module_pwdft/operator_pw/op_exx_pw.h"
 
#ifndef EXX_HELPER_H
#define EXX_HELPER_H
template <typename T, typename Device>
struct Exx_Helper
{
    using Real = typename GetTypeReal<T>::type;
    using OperatorEXX = hamilt::OperatorEXXPW<T, Device>;
 
  public:
    Exx_Helper() = default;
    OperatorEXX *op_exx = nullptr;
 
    void set_firstiter(bool flag = true) { first_iter = flag; }
    void set_wg(const ModuleBase::matrix *wg_) { wg = wg_; }
    void set_psi(psi::Psi<T, Device> *psi_);
    void iter_inc() { exx_iter++; }
 
    void set_op()
    {
        op_exx->first_iter = first_iter;
        set_psi(psi);
        op_exx->set_wg(wg);
    }
 
    bool exx_after_converge(int &iter, bool ene_conv);
 
    double cal_exx_energy(psi::Psi<T, Device> *psi_);
 
  private:
    bool first_iter = false;
    psi::Psi<T, Device> *psi = nullptr;
    const ModuleBase::matrix *wg = nullptr;
    int exx_iter = 0;
 
};
#endif // EXX_HELPER_H