setup_pot.h

Go to the documentation of this file.

#ifndef SETUP_POT_H
#define SETUP_POT_H
 
#include "source_base/module_device/device.h" // use Device
#include "source_cell/unitcell.h"
#include "source_cell/klist.h"
#include "source_pw/module_pwdft/structure_factor.h"
#include "source_estate/elecstate.h"
#include "source_pw/module_pwdft/VL_in_pw.h"
#include "source_hamilt/hamilt.h"
#include "source_lcao/module_dftu/dftu.h" // mohan add 2025-11-06
 
namespace pw
{
 
template <typename T, typename Device>
void setup_pot(const int istep, 
        UnitCell& ucell, // unitcell 
        const K_Vectors &kv, // kpoints
        Structure_Factor &sf, // structure factors
        elecstate::ElecState *pelec, // pointer of electrons
        const Parallel_Grid &para_grid, // parallel of FFT grids
        const Charge &chr, // charge density
        pseudopot_cell_vl &locpp, // local pseudopotentials
        pseudopot_cell_vnl &ppcell, // non-local pseudopotentials
        Plus_U &dftu, // mohan add 2025-11-06
        VSep* vsep_cell, // U-1/2 method
        psi::Psi<T, Device>* kspw_psi, // electronic wave functions
        hamilt::Hamilt<T, Device>* p_hamilt, // hamiltonian
        ModulePW::PW_Basis_K *pw_wfc,  // pw for wfc
        const ModulePW::PW_Basis *pw_rhod, // pw for rhod
        const Input_para& inp); // input parameters
 
}
 
 
 
#endif