op_dftu_lcao.h

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#ifndef OPDFTULCAO_H
#define OPDFTULCAO_H
#include "source_base/timer.h"
#include "operator_lcao.h"
 
namespace hamilt
{
 
#ifndef __OPDFTUTEMPLATE
#define __OPDFTUTEMPLATE
 
template <class T>
class OperatorDFTU : public T
{
};
 
#endif
 
template <typename TK, typename TR>
class OperatorDFTU<OperatorLCAO<TK, TR>> : public OperatorLCAO<TK, TR>
{
  public:
    OperatorDFTU<OperatorLCAO<TK, TR>>(HS_Matrix_K<TK>* hsk_in,
                                  const std::vector<ModuleBase::Vector3<double>>& kvec_d_in,
                                  hamilt::HContainer<TR>* hR_in,
                                  const std::vector<int>& isk_in)
        : isk(isk_in), OperatorLCAO<TK, TR>(hsk_in, kvec_d_in, hR_in)
    {
        this->cal_type = calculation_type::lcao_dftu;
    }
 
    virtual void contributeHR() override;
 
    virtual void contributeHk(int ik) override;
 
  private:
 
    bool HR_fixed_done = false;
 
    const std::vector<int>& isk;
};
} // namespace hamilt
#endif