abacus-develop/source/source_estate/update_pot.cpp at develop · deepmodeling/abacus-develop · GitHub

20 lines (19 loc) · 515 Bytes

#include "source_estate/update_pot.h"

#include "source_cell/cal_ux.h"

void elecstate::update_pot(UnitCell& ucell, // unitcell

elecstate::ElecState* &pelec, // pointer of electrons

const Charge &chr,

const bool conv_esolver

) // charge density

{

if (!conv_esolver)

{

unitcell::cal_ux(ucell, PARAM.inp.nspin);

pelec->pot->update_from_charge(&chr, &ucell);

pelec->f_en.descf = pelec->cal_delta_escf();

}

else

{

pelec->cal_converged();

}

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