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Atomic-orbital Based Ab-initio Computation at UStc
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setup_estate_pw.h
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1#ifndef SETUP_ESTATE_PW_H
2#define SETUP_ESTATE_PW_H
3
4#include "source_base/module_device/device.h" // use Device
6#include "source_cell/klist.h"
11
12namespace elecstate
13{
14
15template <typename T, typename Device>
16void setup_estate_pw(UnitCell& ucell, // unitcell
17 K_Vectors &kv, // kpoints
18 Structure_Factor &sf, // structure factors
19 elecstate::ElecState* &pelec, // pointer of electrons
20 Charge &chr, // charge density
21 pseudopot_cell_vl &locpp, // local pseudopotentials
22 pseudopot_cell_vnl &ppcell, // non-local pseudopotentials
23 VSep* &vsep_cell, // U-1/2 method
24 ModulePW::PW_Basis_K* pw_wfc, // pw for wfc
25 ModulePW::PW_Basis* pw_rho, // pw for rho
26 ModulePW::PW_Basis* pw_rhod, // pw for rhod
27 ModulePW::PW_Basis_Big* pw_big, // pw for big grid
28 surchem &solvent, // solvent
29 const Input_para& inp); // input parameters
30
31template <typename T, typename Device>
32void teardown_estate_pw(elecstate::ElecState* &pelec, VSep* &vsep_cell);
33
34}
35
36
37#endif
Definition charge.h:18
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 structure_factor.h:11
Definition unitcell.h:17
Definition VSep_in_pw.h:11
Definition elecstate.h:15
Definition VL_in_pw.h:11
Definition VNL_in_pw.h:21
Definition surchem.h:15
Definition cal_dm.h:10
void teardown_estate_pw(elecstate::ElecState *&pelec, VSep *&vsep_cell)
Definition setup_estate_pw.cpp:85
void setup_estate_pw(UnitCell &ucell, K_Vectors &kv, Structure_Factor &sf, elecstate::ElecState *&pelec, Charge &chr, pseudopot_cell_vl &locpp, pseudopot_cell_vnl &ppcell, VSep *&vsep_cell, ModulePW::PW_Basis_K *pw_wfc, ModulePW::PW_Basis *pw_rho, ModulePW::PW_Basis *pw_rhod, ModulePW::PW_Basis_Big *pw_big, surchem &solvent, const Input_para &inp)
Definition setup_estate_pw.cpp:7
Definition input_parameter.h:13