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Atomic-orbital Based Ab-initio Computation at UStc
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print_info.h
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1//==========================================================
2// AUTHOR : mohan
3// DATE : 2021-01-30
4//==========================================================
5#ifndef PRINT_INFO
6#define PRINT_INFO
7
8#include "source_base/timer.h"
10#include "source_cell/klist.h"
13
14namespace ModuleIO
15{
16
17// print out to screen about the readin parameters
18void setup_parameters(UnitCell& ucell, K_Vectors& kv);
19void print_time(time_t& time_start, time_t& time_finish);
20void print_screen(const int& stress_step, const int& force_step, const int& istep);
23 ModulePW::PW_Basis* pw_rho,
25 std::ofstream& ofs);
26void print_wfcfft(const Input_para& inp, ModulePW::PW_Basis_K& pw_wfc, std::ofstream& ofs);
27
28} // namespace ModuleIO
29
30#endif
Definition klist.h:13
Definition pw_basis_big.h:16
Special pw_basis class. It includes different k-points.
Definition pw_basis_k.h:57
A class which can convert a function of "r" to the corresponding linear superposition of plane waves ...
Definition pw_basis.h:56
Definition unitcell.h:16
This class has two functions: restart psi from the previous calculation, and write psi to the disk.
Definition cal_dos.h:9
void setup_parameters(UnitCell &ucell, K_Vectors &kv)
Definition print_info.cpp:10
void print_screen(const int &stress_step, const int &force_step, const int &istep)
Definition print_info.cpp:345
void print_wfcfft(const Input_para &inp, ModulePW::PW_Basis_K &pw_wfc, std::ofstream &ofs)
Definition print_info.cpp:303
void print_rhofft(ModulePW::PW_Basis *pw_rhod, ModulePW::PW_Basis *pw_rho, ModulePW::PW_Basis_Big *pw_big, std::ofstream &ofs)
Print charge density using FFT.
Definition print_info.cpp:197
void print_time(time_t &time_start, time_t &time_finish)
Definition print_info.cpp:177
Definition input_parameter.h:12