spar_st.h

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#ifndef SPARSE_FORMAT_ST_H
#define SPARSE_FORMAT_ST_H
 
#include "source_lcao/LCAO_HS_arrays.hpp"
#include "source_lcao/hamilt_lcao.h"
 
namespace sparse_format {
void cal_SR(const Parallel_Orbitals& pv,
            std::set<Abfs::Vector3_Order<int>>& all_R_coor,
            std::map<Abfs::Vector3_Order<int>, std::map<size_t, std::map<size_t, double>>>& SR_sparse,
            std::map<Abfs::Vector3_Order<int>, std::map<size_t, std::map<size_t, std::complex<double>>>>& SR_soc_sparse,
            const Grid_Driver& grid,
            const double& sparse_thr,
            hamilt::Hamilt<std::complex<double>>* p_ham);
 
void cal_TR(const UnitCell& ucell,
            const Parallel_Orbitals& pv,
            LCAO_HS_Arrays& HS_arrays,
            const Grid_Driver& grid,
            const TwoCenterBundle& two_center_bundle,
            const LCAO_Orbitals& orb,
            const double& sparse_thr);
 
void cal_STN_R_for_T(const UnitCell& ucell,
                     const Parallel_Orbitals& pv,
                     LCAO_HS_Arrays& HS_arrays,
                     const Grid_Driver& grid,
                     const std::vector<double>& orb_cutoff,
                     const double& sparse_thr);
 
void destroy_T_R_sparse(LCAO_HS_Arrays& HS_Arrays);
} // namespace sparse_format
 
#endif