deepks_lcao.h

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#ifndef DEEPKSLCAO_H
#define DEEPKSLCAO_H
#include "source_basis/module_ao/parallel_orbitals.h"
#include "source_basis/module_nao/two_center_integrator.h"
#include "source_cell/module_neighbor/sltk_grid_driver.h"
#include "source_estate/module_dm/density_matrix.h"
#include "source_lcao/module_deepks/LCAO_deepks.h"
#include "source_lcao/module_hcontainer/hcontainer.h"
#include "operator_lcao.h"
 
namespace hamilt
{
 
#ifndef __MLALGOTEMPLATE
#define __MLALGOTEMPLATE
 
template <class T>
class DeePKS : public T
{
};
 
#endif
 
template <typename TK, typename TR>
class DeePKS<OperatorLCAO<TK, TR>> : public OperatorLCAO<TK, TR>
{
  public:
    DeePKS<OperatorLCAO<TK, TR>>(HS_Matrix_K<TK>* hsk_in,
                                 const std::vector<ModuleBase::Vector3<double>>& kvec_d_in,
                                 HContainer<TR>* hR_in,
                                 const UnitCell* ucell_in,
                                 const Grid_Driver* GridD_in,
                                 const TwoCenterIntegrator* intor_orb_alpha,
                                 const LCAO_Orbitals* ptr_orb,
                                 const int& nks_in,
                                 elecstate::DensityMatrix<TK, double>* DM_in
#ifdef __MLALGO
                                 ,
                                 LCAO_Deepks<TK>* ld_in
#endif
    );
    ~DeePKS();
 
    virtual void contributeHR() override;
#ifdef __MLALGO
    virtual void contributeHk(int ik) override;
 
    HContainer<TR>* get_V_delta_R() const
    {
        return this->V_delta_R;
    }
#endif
 
  private:
    elecstate::DensityMatrix<TK, double>* DM;
 
    const UnitCell* ucell = nullptr;
    Grid_Driver* gridD = nullptr;
 
    const Grid_Driver* gd = nullptr;
 
    HContainer<TR>* V_delta_R = nullptr;
 
    // the following variable is introduced temporarily during LCAO refactoring
    const TwoCenterIntegrator* intor_orb_alpha_ = nullptr;
    const LCAO_Orbitals* ptr_orb_ = nullptr;
 
#ifdef __MLALGO
 
    LCAO_Deepks<TK>* ld = nullptr;
 
    void initialize_HR(const Grid_Driver* GridD);
 
    void calculate_HR();
 
    void cal_HR_IJR(const double* hr_in, const int& row_size, const int& col_size, TR* data_pointer);
 
    std::vector<AdjacentAtomInfo> adjs_all;
#endif
    const int& nks;
};
 
} // namespace hamilt
#endif