nonlocal_new.h

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#ifndef NONLOCALNEW_H
#define NONLOCALNEW_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_cell/unitcell.h"
#include "source_lcao/module_operator_lcao/operator_lcao.h"
#include "source_lcao/module_hcontainer/hcontainer.h"
 
#include <unordered_map>
#include <vector>
 
namespace hamilt
{
 
#ifndef __NONLOCALNEWTEMPLATE
#define __NONLOCALNEWTEMPLATE
 
template <class T>
class NonlocalNew : public T
{
};
 
#endif
 
template <typename TK, typename TR>
class NonlocalNew<OperatorLCAO<TK, TR>> : public OperatorLCAO<TK, TR>
{
  public:
    NonlocalNew<OperatorLCAO<TK, TR>>(HS_Matrix_K<TK>* hsk_in,
                                      const std::vector<ModuleBase::Vector3<double>>& kvec_d_in,
                                      hamilt::HContainer<TR>* hR_in,
                                      const UnitCell* ucell_in,
                                      const std::vector<double>& orb_cutoff,
                                      const Grid_Driver* GridD_in,
                                      const TwoCenterIntegrator* intor);
    ~NonlocalNew<OperatorLCAO<TK, TR>>();
 
    virtual void contributeHR() override;
 
    void cal_force_stress(const bool cal_force,
                          const bool cal_stress,
                          const HContainer<TR>* dmR,
                          ModuleBase::matrix& force,
                          ModuleBase::matrix& stress);
 
    virtual void set_HR_fixed(void*) override;
 
  private:
    const UnitCell* ucell = nullptr;
 
    std::vector<double> orb_cutoff_;
 
    hamilt::HContainer<TR>* HR_fixed = nullptr;
 
    // the following variable is introduced temporarily during LCAO refactoring
    const TwoCenterIntegrator* intor_ = nullptr;
 
    bool allocated = false;
 
    bool HR_fixed_done = false;
 
    void initialize_HR(const Grid_Driver* GridD_in);
 
    void calculate_HR();
 
    void cal_HR_IJR(const int& iat1,
                    const int& iat2,
                    const int& T0,
                    const Parallel_Orbitals* paraV,
                    const std::unordered_map<int, std::vector<double>>& nlm1_all,
                    const std::unordered_map<int, std::vector<double>>& nlm2_all,
                    TR* data_pointer);
 
    const Grid_Driver* gridD = nullptr;
 
    void cal_force_IJR(const int& iat1,
                       const int& iat2,
                       const int& T0,
                       const Parallel_Orbitals* paraV,
                       const std::unordered_map<int, std::vector<double>>& nlm1_all,
                       const std::unordered_map<int, std::vector<double>>& nlm2_all,
                       const hamilt::BaseMatrix<TR>* dmR_pointer,
                       double* force1,
                       double* force2);
    void cal_stress_IJR(const int& iat1,
                        const int& iat2,
                        const int& T0,
                        const Parallel_Orbitals* paraV,
                        const std::unordered_map<int, std::vector<double>>& nlm1_all,
                        const std::unordered_map<int, std::vector<double>>& nlm2_all,
                        const hamilt::BaseMatrix<TR>* dmR_pointer,
                        const ModuleBase::Vector3<double>& dis1,
                        const ModuleBase::Vector3<double>& dis2,
                        double* stress);
 
    std::vector<AdjacentAtomInfo> adjs_all;
};
 
} // namespace hamilt
#endif