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Atomic-orbital Based Ab-initio Computation at UStc
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write_HS_sparse.h
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1#ifndef WRITE_HS_SPARSE_H
2#define WRITE_HS_SPARSE_H
3
6
7#include <string>
8
9namespace ModuleIO
10{
11
12void save_dH_sparse(const int& istep,
13 const Parallel_Orbitals& pv,
14 LCAO_HS_Arrays& HS_Arrays,
15 const double& sparse_thr,
16 const bool& binary,
17 const std::string& fileflag = "h");
18
19template <typename Tdata>
20void save_sparse(const std::map<Abfs::Vector3_Order<int>, std::map<size_t, std::map<size_t, Tdata>>>& smat,
21 const std::set<Abfs::Vector3_Order<int>>& all_R_coor,
22 const double& sparse_thr,
23 const bool& binary,
24 const std::string& filename,
25 const Parallel_Orbitals& pv,
26 const std::string& label,
27 const int& istep = -1,
28 const bool& reduce = true);
29} // namespace ModuleIO
30
31#endif
Definition abfs-vector3_order.h:16
Definition LCAO_HS_arrays.hpp:9
Definition parallel_orbitals.h:9
Definition input_help.cpp:10
void save_dH_sparse(const int &istep, const Parallel_Orbitals &pv, LCAO_HS_Arrays &HS_Arrays, const double &sparse_thr, const bool &binary, const std::string &fileflag="h")
Definition write_HS_sparse.cpp:10
void save_sparse(const std::map< Abfs::Vector3_Order< int >, std::map< size_t, std::map< size_t, Tdata > > > &smat, const std::set< Abfs::Vector3_Order< int > > &all_R_coor, const double &sparse_thr, const bool &binary, const std::string &filename, const Parallel_Orbitals &pv, const std::string &label, const int &istep=-1, const bool &reduce=true)
Definition write_HS_sparse.cpp:382