ctrl_scf_lcao.cpp File Reference

#include <complex>
#include "source_estate/elecstate_lcao.h"
#include "source_io/ctrl_scf_lcao.h"
#include "source_lcao/hamilt_lcao.h"
#include "source_hamilt/hamilt.h"
#include "source_io/write_dos_lcao.h"
#include "source_io/write_dmr.h"
#include "source_io/write_dmk.h"
#include "source_io/write_HS.h"
#include "source_io/write_wfc_nao.h"
#include "source_io/output_mat_sparse.h"
#include "source_io/output_mulliken.h"
#include "source_lcao/module_operator_lcao/ekinetic_new.h"
#include "source_io/cal_pLpR.h"
#include "source_lcao/module_deltaspin/spin_constrain.h"
#include "source_io/berryphase.h"
#include "source_io/to_wannier90_lcao.h"
#include "source_io/to_wannier90_lcao_in_pw.h"
#include "source_lcao/module_deepks/LCAO_deepks.h"
#include "source_lcao/module_deepks/LCAO_deepks_interface.h"
#include "source_lcao/module_rdmft/rdmft.h"
#include "source_io/to_qo.h"
#include "source_lcao/rho_tau_lcao.h"

Include dependency graph for ctrl_scf_lcao.cpp:

Functions
template void	ModuleIO::ctrl_scf_lcao< std::complex< double >, double > (UnitCell &ucell, const Input_para &inp, K_Vectors &kv, elecstate::ElecState *pelec, elecstate::DensityMatrix< std::complex< double >, double > *dm, Parallel_Orbitals &pv, Grid_Driver &gd, psi::Psi< std::complex< double > > *psi, hamilt::HamiltLCAO< std::complex< double >, double > *p_hamilt, TwoCenterBundle &two_center_bundle, LCAO_Orbitals &orb, const ModulePW::PW_Basis_K *pw_wfc, const ModulePW::PW_Basis *pw_rho, const ModulePW::PW_Basis_Big *pw_big, const Structure_Factor &sf, rdmft::RDMFT< std::complex< double >, double > &rdmft_solver, Setup_DeePKS< std::complex< double > > &deepks, Exx_NAO< std::complex< double > > &exx_nao, const bool conv_esolver, const bool scf_nmax_flag, const int istep)

Function Documentation

ModuleIO::ctrl_scf_lcao< std::complex< double >, double >()

template void ModuleIO::ctrl_scf_lcao< std::complex< double >, double >	(	UnitCell &	ucell,
		const Input_para &	inp,
		K_Vectors &	kv,
		elecstate::ElecState *	pelec,
		elecstate::DensityMatrix< std::complex< double >, double > *	dm,
		Parallel_Orbitals &	pv,
		Grid_Driver &	gd,
		psi::Psi< std::complex< double > > *	psi,
		hamilt::HamiltLCAO< std::complex< double >, double > *	p_hamilt,
		TwoCenterBundle &	two_center_bundle,
		LCAO_Orbitals &	orb,
		const ModulePW::PW_Basis_K *	pw_wfc,
		const ModulePW::PW_Basis *	pw_rho,
		const ModulePW::PW_Basis_Big *	pw_big,
		const Structure_Factor &	sf,
		rdmft::RDMFT< std::complex< double >, double > &	rdmft_solver,
		Setup_DeePKS< std::complex< double > > &	deepks,
		Exx_NAO< std::complex< double > > &	exx_nao,
		const bool	conv_esolver,
		const bool	scf_nmax_flag,
		const int	istep
	)