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Atomic-orbital Based Ab-initio Computation at UStc
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setup_pwrho.h
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1#ifndef SETUP_PWRHO_H
2#define SETUP_PWRHO_H
3
4#include "source_cell/unitcell.h" // use UnitCell
5#include "source_basis/module_pw/pw_basis.h" // use PW_Basis
6#include "source_io/module_parameter/input_parameter.h" // use Input_para
7
8namespace pw
9{
10
11void setup_pwrho(
12 UnitCell& ucell, // unitcell
13 const bool double_grid, // for USPP
14 bool &pw_rho_flag, // flag for allocation of pw_rho
15 ModulePW::PW_Basis* &pw_rho, // pw for rhod
16 ModulePW::PW_Basis* &pw_rhod, // pw for rhod
17 ModulePW::PW_Basis_Big* &pw_big, // pw for rhod
18 const std::string &classname,
19 const Input_para& inp); // input parameters *
20
21
22void teardown_pwrho(bool &pw_rho_flag,
23 const bool double_grid,
24 ModulePW::PW_Basis* &pw_rho, // pw for rhod
25 ModulePW::PW_Basis* &pw_rhod); // pw for rhod
26
27}
28
29
30
31#endif
Definition pw_basis_big.h:17
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:15
Definition deltaspin_pw.cpp:7
void teardown_pwrho(bool &pw_rho_flag, const bool double_grid, ModulePW::PW_Basis *&pw_rho, ModulePW::PW_Basis *&pw_rhod)
Definition setup_pwrho.cpp:121
void setup_pwrho(UnitCell &ucell, const bool double_grid, bool &pw_rho_flag, ModulePW::PW_Basis *&pw_rho, ModulePW::PW_Basis *&pw_rhod, ModulePW::PW_Basis_Big *&pw_big, const std::string &classname, const Input_para &inp)
Definition setup_pwrho.cpp:5
Definition input_parameter.h:12