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/LCAO_HS_arrays.hpp"
#include "source_pw/module_pwdft/global.h"
#include "source_lcao/module_dftu/dftu.h" // mohan add 20251107
 
namespace ModuleIO
{
using TAC = std::pair<int, std::array<int, 3>>;
template <typename TK>
void output_HSR(const UnitCell& ucell,
                const int& istep,
                const Parallel_Orbitals& pv,
                LCAO_HS_Arrays& HS_Arrays,
                const Grid_Driver& grid, // mohan add 2024-04-06
                const K_Vectors& kv,
                Plus_U &dftu, // mohan add 20251107
                hamilt::Hamilt<TK>* 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,
                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);
 
template <typename TK>
void output_SR(Parallel_Orbitals& pv,
               const Grid_Driver& grid,
               hamilt::Hamilt<TK>* p_ham,
               const std::string& SR_filename = "srs1_nao.csr",
               const bool& binary = false,
               const double& sparse_threshold = 1e-10);
} // namespace ModuleIO
 
#endif