write_HS_R.h

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#ifndef WRITE_HS_R_H
#define WRITE_HS_R_H
 
#include "source_base/matrix.h"
#include "source_basis/module_nao/two_center_bundle.h"
#include "source_cell/klist.h"
#include "source_hamilt/hamilt.h"
#include "source_lcao/module_gint/gint_k.h"
#include "source_pw/module_pwdft/global.h"
 
namespace ModuleIO
{
    using TAC = std::pair<int, std::array<int, 3>>;
    void output_HSR(const UnitCell& ucell,
            const int& istep,
            const ModuleBase::matrix& v_eff,
            const Parallel_Orbitals& pv,
            LCAO_HS_Arrays& HS_Arrays,
            const Grid_Driver& grid, // mohan add 2024-04-06
            const K_Vectors& kv,
            hamilt::Hamilt<std::complex<double>>* p_ham,
#ifdef __EXX
            const std::vector<std::map<int, std::map<TAC, RI::Tensor<double>>>>* Hexxd = nullptr,
            const std::vector<std::map<int, std::map<TAC, RI::Tensor<std::complex<double>>>>>* Hexxc = nullptr,
#endif
            const std::string& SR_filename = "srs1_nao.csr",
            const std::string& HR_filename_up = "hrs1_nao.csr",
            const std::string HR_filename_down = "hrs2_nao.csr",
            const bool& binary = false,
            const double& sparse_threshold = 1e-10); // LiuXh add 2019-07-15, modify in 2021-12-3
 
    void output_dHR(const int& istep,
            const ModuleBase::matrix& v_eff,
            Gint_k& gint_k, // mohan add 2024-04-01
            const UnitCell& ucell,
            const Parallel_Orbitals& pv,
            LCAO_HS_Arrays& HS_Arrays,
            const Grid_Driver& grid, // mohan add 2024-04-06
            const TwoCenterBundle& two_center_bundle,
            const LCAO_Orbitals& orb,
            const K_Vectors& kv,
            const bool& binary = false,
            const double& sparse_threshold = 1e-10);
 
    void output_dSR(const int& istep,
            const UnitCell& ucell,
            const Parallel_Orbitals& pv,
            LCAO_HS_Arrays& HS_Arrays,
            const Grid_Driver& grid, // mohan add 2024-04-06
            const TwoCenterBundle& two_center_bundle,
            const LCAO_Orbitals& orb,
            const K_Vectors& kv,
            const bool& binary = false,
            const double& sparse_thr = 1e-10);
 
    void output_TR(const int istep,
            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 std::string& TR_filename = "trs1_nao.csr",
            const bool& binary = false,
            const double& sparse_threshold = 1e-10);
 
    void output_SR(Parallel_Orbitals& pv,
            const Grid_Driver& grid,
            hamilt::Hamilt<std::complex<double>>* p_ham,
            const std::string& SR_filename = "srs1_nao.csr",
            const bool& binary = false,
            const double& sparse_threshold = 1e-10);
} // namespace ModuleIO
 
#endif