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Atomic-orbital Based Ab-initio Computation at UStc
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write_wfc_pw.h
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1#ifndef WRITE_WFC_PW_H
2#define WRITE_WFC_PW_H
4#include "source_cell/klist.h"
5#include "source_psi/psi.h"
6
7namespace ModuleIO
8{
9
10void write_wfc_pw(
11 const int kpar,
12 const int my_pool,
13 const int my_rank,
14 const int nbands,
15 const int nspin,
16 const int npol,
17 const int rank_in_pool,
18 const int nproc_in_pool,
19 const int out_wfc_pw,
20 const double& ecutwfc,
21 const std::string& global_out_dir,
22 const psi::Psi<std::complex<double>>& psi,
23 const K_Vectors& kv,
24 const ModulePW::PW_Basis_K* wfcpw,
25 std::ofstream &ofs_running);
26
27}
28
29#endif
Definition klist.h:13
Special pw_basis class. It includes different k-points.
Definition pw_basis_k.h:57
Definition psi.h:37
This class has two functions: restart psi from the previous calculation, and write psi to the disk.
Definition cal_dos.h:9
void write_wfc_pw(const int kpar, const int my_pool, const int my_rank, const int nbands, const int nspin, const int npol, const int rank_in_pool, const int nproc_in_pool, const int out_wfc_pw, const double &ecutwfc, const std::string &global_out_dir, const psi::Psi< std::complex< double > > &psi, const K_Vectors &kv, const ModulePW::PW_Basis_K *wfcpw, std::ofstream &ofs_running)
Definition write_wfc_pw.cpp:14
Definition exx_lip.h:23
int rank_in_pool
Definition pw_test.cpp:12
int nproc_in_pool
Definition pw_test.cpp:12