LCAO_set.h File Reference

#include "source_cell/unitcell.h"
#include "source_cell/klist.h"
#include "source_psi/psi.h"
#include "source_estate/elecstate.h"
#include "source_lcao/setup_dm.h"
#include "source_pw/module_pwdft/structure_factor.h"
#include "source_basis/module_pw/pw_basis.h"
#include "source_hamilt/module_surchem/surchem.h"
#include "source_pw/module_pwdft/VL_in_pw.h"
#include "source_lcao/module_deepks/LCAO_deepks.h"
#include "source_lcao/module_dftu/dftu.h"
#include "source_lcao/setup_exx.h"
#include "source_lcao/setup_deepks.h"

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Namespaces
namespace	LCAO_domain

Functions
template<typename TK >
void	LCAO_domain::set_psi_occ_dm_chg (const K_Vectors &kv, psi::Psi< TK > *&psi, const Parallel_Orbitals &pv, elecstate::ElecState *pelec, LCAO_domain::Setup_DM< TK > &dmat, Charge &chr, const Input_para &inp)
	set up wave functions, occupation numbers, density matrix and charge density
template<typename TK >
void	LCAO_domain::set_pot (UnitCell &ucell, K_Vectors &kv, Structure_Factor &sf, const ModulePW::PW_Basis &pw_rho, const ModulePW::PW_Basis &pw_rhod, elecstate::ElecState *pelec, const LCAO_Orbitals &orb, Parallel_Orbitals &pv, pseudopot_cell_vl &locpp, Plus_U &dftu, surchem &solvent, Exx_NAO< TK > &exx_nao, Setup_DeePKS< TK > &deepks, const Input_para &inp)
	set up potentials, including local pseudopotentials, +U potential, solvent potential, exx potential and deepks potential