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Atomic-orbital Based Ab-initio Computation at UStc
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output_mat_sparse.h
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1#ifndef OUTPUT_MAT_SPARSE_H
2#define OUTPUT_MAT_SPARSE_H
3
6#include "source_cell/klist.h"
9#include "source_lcao/module_dftu/dftu.h" // mohan add 20251107
10
11namespace ModuleIO
12{
14template <typename T>
15void output_mat_sparse(const bool& out_mat_hsR,
16 const bool& out_mat_dh,
17 const bool& out_mat_ds,
18 const bool& out_mat_t,
19 const bool& out_mat_r,
20 const int& istep,
21 const ModuleBase::matrix& v_eff,
22 const Parallel_Orbitals& pv,
23 const TwoCenterBundle& two_center_bundle,
24 const LCAO_Orbitals& orb,
25 UnitCell& ucell,
26 const Grid_Driver& grid, // mohan add 2024-04-06
27 const K_Vectors& kv,
28 hamilt::Hamilt<T>* p_ham,
29 Plus_U* p_dftu); // mohan add 20251107
30} // namespace ModuleIO
31
32#endif // OUTPUT_MAT_SPARSE_H
Definition sltk_grid_driver.h:43
Definition klist.h:13
Definition ORB_read.h:19
Definition matrix.h:19
Definition parallel_orbitals.h:9
Definition dftu.h:20
Definition two_center_bundle.h:11
Definition unitcell.h:17
Definition hamilt.h:16
Definition cal_dos.h:9
void output_mat_sparse(const bool &out_mat_hsR, 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)
the output interface to write the sparse matrix of H, S, T, and r
Definition output_mat_sparse.cpp:9