LCAO_domain Namespace Reference

Typedefs
typedef std::tuple< int, int, int, int >	key_tuple

Functions
void	grid_prepare (const Grid_Technique &gt, Gint_Gamma &gint_gamma, Gint_k &gint_k, const UnitCell &ucell, const LCAO_Orbitals &orb, const ModulePW::PW_Basis &rhopw, const ModulePW::PW_Basis_Big &bigpw)
	prepare gird integration
template<typename T >
void	DeePKS_init (const UnitCell &ucell, Parallel_Orbitals &pv, const int &nks, const LCAO_Orbitals &orb, LCAO_Deepks< T > &ld, std::ofstream &ofs)
template void	DeePKS_init< double > (const UnitCell &ucell, Parallel_Orbitals &pv, const int &nks, const LCAO_Orbitals &orb, LCAO_Deepks< double > &ld, std::ofstream &ofs)
template void	DeePKS_init< std::complex< double > > (const UnitCell &ucell, Parallel_Orbitals &pv, const int &nks, const LCAO_Orbitals &orb, LCAO_Deepks< std::complex< double > > &ld, std::ofstream &ofs)
void	init_basis_lcao (Parallel_Orbitals &pv, const double &onsite_radius, const double &lcao_ecut, const double &lcao_dk, const double &lcao_dr, const double &lcao_rmax, UnitCell &ucell, TwoCenterBundle &two_center_bundle, LCAO_Orbitals &orb)
void	build_Nonlocal_mu_new (const Parallel_Orbitals &pv, ForceStressArrays &fsr, double *HlocR, const bool &calc_deri, const UnitCell &ucell, const LCAO_Orbitals &orb, const TwoCenterIntegrator &intor_orb_beta, const Grid_Driver *GridD)
void	set_force (const Parallel_Orbitals &pv, const int &iw1_all, const int &iw2_all, const double &vx, const double &vy, const double &vz, const char &dtype, double *dsloc_x, double *dsloc_y, double *dsloc_z, double *dhloc_fixed_x, double *dhloc_fixed_y, double *dhloc_fixed_z)
	set the elements of force-related matrices in LCAO method
void	set_stress (const Parallel_Orbitals &pv, const int &iw1_all, const int &iw2_all, const double &vx, const double &vy, const double &vz, const char &dtype, const ModuleBase::Vector3< double > &dtau, double *dsloc_11, double *dsloc_12, double *dsloc_13, double *dsloc_22, double *dsloc_23, double *dsloc_33, double *dhloc_fixed_11, double *dhloc_fixed_12, double *dhloc_fixed_13, double *dhloc_fixed_22, double *dhloc_fixed_23, double *dhloc_fixed_33)
	set the elements of stress-related matrices in LCAO method
void	single_overlap (const LCAO_Orbitals &orb, const TwoCenterBundle &two_center_bundle, const Parallel_Orbitals &pv, const UnitCell &ucell, const int nspin, const bool cal_stress, const int iw1_all, const int iw2_all, const int m1, const int m2, const char &dtype, const int T1, const int L1, const int N1, const int T2, const int L2, const int N2, const ModuleBase::Vector3< double > &dtau, const ModuleBase::Vector3< double > &tau1, const ModuleBase::Vector3< double > &tau2, const int npol, const int jj, const int jj0, const int kk, const int kk0, int &nnr, int &total_nnr, double *olm, double *HSloc)
	set each element without derivatives
void	single_derivative (ForceStressArrays &fsr, const LCAO_Orbitals &orb, const TwoCenterBundle &two_center_bundle, const Parallel_Orbitals &pv, const UnitCell &ucell, const int nspin, const bool cal_stress, const int iw1_all, const int iw2_all, const int m1, const int m2, const char &dtype, const int T1, const int L1, const int N1, const int T2, const int L2, const int N2, const ModuleBase::Vector3< double > &dtau, const ModuleBase::Vector3< double > &tau1, const ModuleBase::Vector3< double > &tau2, const int npol, const int jj, const int jj0, const int kk, const int kk0, int &nnr, int &total_nnr, double *olm)
	set each element of T matrices
void	build_ST_new (ForceStressArrays &fsr, const char &dtype, const bool &cal_deri, const bool &cal_stress, const UnitCell &ucell, const LCAO_Orbitals &orb, const Parallel_Orbitals &pv, const TwoCenterBundle &two_center_bundle, const Grid_Driver *GridD, double *SHlocR, bool cal_syns=false, double dmax=0.0)
	set the elements of S and T matrices
void	zeros_HSR (const char &mtype, LCAO_HS_Arrays &HS_arrays)
	set zeros for HSR matrices
template<typename T >
void	set_mat2d (const int &global_ir, const int &global_ic, const T &v, const Parallel_Orbitals &pv, T *mat)
template void	set_mat2d< double > (const int &global_ir, const int &global_ic, const double &v, const Parallel_Orbitals &pv, double *HSloc)
template void	set_mat2d< std::complex< double > > (const int &global_ir, const int &global_ic, const std::complex< double > &v, const Parallel_Orbitals &pv, std::complex< double > *HSloc)

Detailed Description

once the GlobalC::exx_info has been deleted, this include can be gone mohan note 2024-07-21

Typedef Documentation

key_tuple

typedef std::tuple<int, int, int, int> LCAO_domain::key_tuple

Function Documentation

build_Nonlocal_mu_new()

void LCAO_domain::build_Nonlocal_mu_new	(	const Parallel_Orbitals &	pv,
		ForceStressArrays &	fsr,
		double *	HlocR,
		const bool &	calc_deri,
		const UnitCell &	ucell,
		const LCAO_Orbitals &	orb,
		const TwoCenterIntegrator &	intor_orb_beta,
		const Grid_Driver *	GridD
	)

calc_deri

calc_deri

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build_ST_new()

void LCAO_domain::build_ST_new	(	ForceStressArrays &	fsr,
		const char &	dtype,
		const bool &	cal_deri,
		const bool &	cal_stress,
		const UnitCell &	ucell,
		const LCAO_Orbitals &	orb,
		const Parallel_Orbitals &	pv,
		const TwoCenterBundle &	two_center_bundle,
		const Grid_Driver *	GridD,
		double *	SHlocR,
		bool	cal_syns = false,
		double	dmax = 0.0
	)

set the elements of S and T matrices

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DeePKS_init()

template<typename T >

void LCAO_domain::DeePKS_init	(	const UnitCell &	ucell,
		Parallel_Orbitals &	pv,
		const int &	nks,
		const LCAO_Orbitals &	orb,
		LCAO_Deepks< T > &	ld,
		std::ofstream &	ofs
	)

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DeePKS_init< double >()

template void LCAO_domain::DeePKS_init< double >	(	const UnitCell &	ucell,
		Parallel_Orbitals &	pv,
		const int &	nks,
		const LCAO_Orbitals &	orb,
		LCAO_Deepks< double > &	ld,
		std::ofstream &	ofs
	)

DeePKS_init< std::complex< double > >()

template void LCAO_domain::DeePKS_init< std::complex< double > >	(	const UnitCell &	ucell,
		Parallel_Orbitals &	pv,
		const int &	nks,
		const LCAO_Orbitals &	orb,
		LCAO_Deepks< std::complex< double > > &	ld,
		std::ofstream &	ofs
	)

grid_prepare()

void LCAO_domain::grid_prepare	(	const Grid_Technique &	gt,
		Gint_Gamma &	gint_gamma,
		Gint_k &	gint_k,
		const UnitCell &	ucell,
		const LCAO_Orbitals &	orb,
		const ModulePW::PW_Basis &	rhopw,
		const ModulePW::PW_Basis_Big &	bigpw
	)

prepare gird integration

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init_basis_lcao()

void LCAO_domain::init_basis_lcao	(	Parallel_Orbitals &	pv,
		const double &	onsite_radius,
		const double &	lcao_ecut,
		const double &	lcao_dk,
		const double &	lcao_dr,
		const double &	lcao_rmax,
		UnitCell &	ucell,
		TwoCenterBundle &	two_center_bundle,
		LCAO_Orbitals &	orb
	)

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set_force()

void LCAO_domain::set_force	(	const Parallel_Orbitals &	pv,
		const int &	iw1_all,
		const int &	iw2_all,
		const double &	vx,
		const double &	vy,
		const double &	vz,
		const char &	dtype,
		double *	dsloc_x,
		double *	dsloc_y,
		double *	dsloc_z,
		double *	dhloc_fixed_x,
		double *	dhloc_fixed_y,
		double *	dhloc_fixed_z
	)

set the elements of force-related matrices in LCAO method

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set_mat2d()

template<typename T >

void LCAO_domain::set_mat2d	(	const int &	global_ir,
		const int &	global_ic,
		const T &	v,
		const Parallel_Orbitals &	pv,
		T *	mat
	)

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set_mat2d< double >()

template void LCAO_domain::set_mat2d< double >	(	const int &	global_ir,
		const int &	global_ic,
		const double &	v,
		const Parallel_Orbitals &	pv,
		double *	HSloc
	)

set_mat2d< std::complex< double > >()

template void LCAO_domain::set_mat2d< std::complex< double > >	(	const int &	global_ir,
		const int &	global_ic,
		const std::complex< double > &	v,
		const Parallel_Orbitals &	pv,
		std::complex< double > *	HSloc
	)

set_stress()

void LCAO_domain::set_stress	(	const Parallel_Orbitals &	pv,
		const int &	iw1_all,
		const int &	iw2_all,
		const double &	vx,
		const double &	vy,
		const double &	vz,
		const char &	dtype,
		const ModuleBase::Vector3< double > &	dtau,
		double *	dsloc_11,
		double *	dsloc_12,
		double *	dsloc_13,
		double *	dsloc_22,
		double *	dsloc_23,
		double *	dsloc_33,
		double *	dhloc_fixed_11,
		double *	dhloc_fixed_12,
		double *	dhloc_fixed_13,
		double *	dhloc_fixed_22,
		double *	dhloc_fixed_23,
		double *	dhloc_fixed_33
	)

set the elements of stress-related matrices in LCAO method

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single_derivative()

void LCAO_domain::single_derivative	(	ForceStressArrays &	fsr,
		const LCAO_Orbitals &	orb,
		const TwoCenterBundle &	two_center_bundle,
		const Parallel_Orbitals &	pv,
		const UnitCell &	ucell,
		const int	nspin,
		const bool	cal_stress,
		const int	iw1_all,
		const int	iw2_all,
		const int	m1,
		const int	m2,
		const char &	dtype,
		const int	T1,
		const int	L1,
		const int	N1,
		const int	T2,
		const int	L2,
		const int	N2,
		const ModuleBase::Vector3< double > &	dtau,
		const ModuleBase::Vector3< double > &	tau1,
		const ModuleBase::Vector3< double > &	tau2,
		const int	npol,
		const int	jj,
		const int	jj0,
		const int	kk,
		const int	kk0,
		int &	nnr,
		int &	total_nnr,
		double *	olm
	)

set each element of T matrices

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single_overlap()

void LCAO_domain::single_overlap	(	const LCAO_Orbitals &	orb,
		const TwoCenterBundle &	two_center_bundle,
		const Parallel_Orbitals &	pv,
		const UnitCell &	ucell,
		const int	nspin,
		const bool	cal_stress,
		const int	iw1_all,
		const int	iw2_all,
		const int	m1,
		const int	m2,
		const char &	dtype,
		const int	T1,
		const int	L1,
		const int	N1,
		const int	T2,
		const int	L2,
		const int	N2,
		const ModuleBase::Vector3< double > &	dtau,
		const ModuleBase::Vector3< double > &	tau1,
		const ModuleBase::Vector3< double > &	tau2,
		const int	npol,
		const int	jj,
		const int	jj0,
		const int	kk,
		const int	kk0,
		int &	nnr,
		int &	total_nnr,
		double *	olm,
		double *	HSloc
	)

set each element without derivatives

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zeros_HSR()

void LCAO_domain::zeros_HSR	(	const char &	mtype,
		LCAO_HS_Arrays &	HS_arrays
	)

set zeros for HSR matrices

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