abacus-mc/source/source_io/module_hs/output_mat_sparse.h at 6dfd6eecf780f6177b35479244b39f551fdea061 · mohanchen/abacus-mc · GitHub

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#ifndef OUTPUT_MAT_SPARSE_H
#define OUTPUT_MAT_SPARSE_H

#include "source_basis/module_ao/parallel_orbitals.h"
#include "source_basis/module_nao/two_center_bundle.h"
#include "source_cell/klist.h"
#include "source_hamilt/hamilt.h"
#include "source_cell/module_neighbor/sltk_grid_driver.h"
#include "source_lcao/module_dftu/dftu_lcao.h" // mohan add 20251107

namespace ModuleIO
{
struct MatSparseOutputOptions
{
    bool out_mat_dh = false;
    bool out_mat_ds = false;
    bool out_mat_t = false;
    bool out_mat_r = false;
    int dh_precision = 16;
    int ds_precision = 16;
    int t_precision = 16;
    int r_precision = 16;
    double sparse_threshold = 1e-10;
    bool binary = false;
};

/// @brief the output interface to write the sparse matrix of dH, dS, T, and r
template <typename T>
void output_mat_sparse(const MatSparseOutputOptions& options,
                       const int& istep,
                       const ModuleBase::matrix& v_eff,
                       const Parallel_Orbitals& pv,
                       const TwoCenterBundle& two_center_bundle,
                       const LCAO_Orbitals& orb,
                       UnitCell& ucell,
                       const Grid_Driver& grid,
                       const K_Vectors& kv,
                       hamilt::Hamilt<T>* p_ham,
                       Plus_U* p_dftu);

/// @brief legacy bool-only interface kept for source compatibility
template <typename T>
void output_mat_sparse(const bool& out_mat_dh,
                       const bool& out_mat_ds,
                       const bool& out_mat_t,
                       const bool& out_mat_r,
                       const int& istep,
                       const ModuleBase::matrix& v_eff,
                       const Parallel_Orbitals& pv,
                       const TwoCenterBundle& two_center_bundle,
                       const LCAO_Orbitals& orb,
                       UnitCell& ucell,
                       const Grid_Driver& grid,
                       const K_Vectors& kv,
					   hamilt::Hamilt<T>* p_ham,
					   Plus_U* p_dftu);
} // namespace ModuleIO

#endif // OUTPUT_MAT_SPARSE_H