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Atomic-orbital Based Ab-initio Computation at UStc
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write_HS.h
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1#ifndef WRITE_HS_H
2#define WRITE_HS_H
3
4#include <string>
5#include <vector>
6
7//#include "source_base/global_function.h"
8//#include "source_base/global_variable.h"
9#include "source_basis/module_ao/parallel_orbitals.h" // use Parallel_Orbitals
10
11
12// mohan add this file 2010-09-10
13namespace ModuleIO
14{
15 template<typename T>
16 void write_hsk(
17 const std::string &global_out_dir,
18 const int nspin,
19 const int nks,
20 const int nkstot,
21 const std::vector<int> &ik2iktot,
22 const std::vector<int> &isk,
23 hamilt::Hamilt<T>* p_hamilt,
24 const Parallel_Orbitals &pv,
25 const bool gamma_only,
26 const bool out_app_flag,
27 const int istep,
28 std::ofstream &ofs_running);
29
39 template<typename T>
40 void save_mat(const int istep,
41 const T* mat,
42 const int dim,
43 const bool bit,
44 const int precision,
45 const bool tri,
46 const bool app,
47 const std::string& file_name,
48 const Parallel_2D& pv,
49 const int drank,
50 const bool reduce = true);
51
52}
53#include "write_HS.hpp"
54#endif
This class packs the basic information of 2D-block-cyclic parallel distribution of an arbitrary matri...
Definition parallel_2d.h:12
Definition parallel_orbitals.h:9
Definition hamilt.h:16
#define T
Definition exp.cpp:237
This class has two functions: restart psi from the previous calculation, and write psi to the disk.
Definition cal_dos.h:9
void save_mat(const int istep, const T *mat, const int dim, const bool bit, const int precision, const bool tri, const bool app, const std::string &file_name, const Parallel_2D &pv, const int drank, const bool reduce=true)
save a square matrix, such as H(k) and S(k)
Definition write_HS.hpp:99
void write_hsk(const std::string &global_out_dir, const int nspin, const int nks, const int nkstot, const std::vector< int > &ik2iktot, const std::vector< int > &isk, hamilt::Hamilt< T > *p_hamilt, const Parallel_Orbitals &pv, const bool gamma_only, const bool out_app_flag, const int istep, std::ofstream &ofs_running)
Definition write_HS.hpp:12