ModuleGint Namespace Reference

Classes
class	BatchBigGrid
class	BigGrid
class	BigGridInfo
	This class stores some basic properties common to all big grids. More...
class	DivideInfo
class	Gint
class	Gint_dvlocal
class	Gint_env_gamma
class	Gint_env_k
class	Gint_fvl
class	Gint_fvl_gpu
class	Gint_fvl_meta
class	Gint_fvl_meta_gpu
class	Gint_rho
class	Gint_rho_gpu
class	Gint_tau
class	Gint_tau_gpu
class	Gint_vl
class	Gint_vl_gpu
class	Gint_vl_metagga
class	Gint_vl_metagga_gpu
class	Gint_vl_metagga_nspin4
class	Gint_vl_metagga_nspin4_gpu
class	Gint_vl_nspin4
class	Gint_vl_nspin4_gpu
class	GintAtom
class	GintGpuVars
class	GintInfo
class	LocalCellInfo
class	MeshGridInfo
class	PhiOperator
	The class phiOperator is used to perform operations on the wave function matrix phi, dphi, etc. More...
class	PhiOperatorGpu
class	UnitCellInfo

Typedefs
using	Matrix3 = ModuleBase::Matrix3
using	Vec3d = ModuleBase::Vector3< double >
using	Vec3i = ModuleBase::Vector3< int >
template<typename T >
using	HContainer = hamilt::HContainer< T >

Enumerations
enum class	GintPrecision { fp64 , fp32 }

Functions
template<typename Tout , typename Tin >
void	cast_hcontainer_values (const HContainer< Tin > &src, HContainer< Tout > &dst)
template<typename Tout , typename Tin >
HContainer< Tout >	make_cast_hcontainer (const HContainer< Tin > &src)
template<typename T >
void	compose_hr_gint (HContainer< T > &hr_gint)
template<typename T >
void	hr_gint_to_hR (const HContainer< T > &hr_gint, HContainer< T > &hR)
void	merge_hr_part_to_hR (const std::vector< hamilt::HContainer< double > > &hr_gint_tmp, hamilt::HContainer< std::complex< double > > *hR, const GintInfo &gint_info)
template<typename TGint , typename TDM >
std::enable_if< std::is_same< TGint, TDM >::value >::type	gather_dm (const HContainer< TDM > &dm_src, HContainer< TGint > &dm_dst, const GintInfo &)
template<typename TGint , typename TDM >
std::enable_if<!std::is_same< TGint, TDM >::value >::type	gather_dm (const HContainer< TDM > &dm_src, HContainer< TGint > &dm_dst, const GintInfo &gint_info)
template<typename TGint , typename TDM >
void	dm_2d_to_gint (const GintInfo &gint_info, const std::vector< HContainer< TDM > * > &dm, std::vector< HContainer< TGint > > &dm_gint)
int	globalIndex (int localindex, int nblk, int nprocs, int myproc)
int	localIndex (int globalindex, int nblk, int nprocs, int &myproc)
template<typename T >
void	wfc_2d_to_gint (const T *wfc_2d, int nbands, int nlocal, const Parallel_Orbitals &pv, T *wfc_gint, const GintInfo &gint_info)
template void	compose_hr_gint (HContainer< double > &hr_gint)
template void	compose_hr_gint (HContainer< float > &hr_gint)
template void	hr_gint_to_hR (const HContainer< double > &hr_gint, HContainer< double > &hR)
template void	hr_gint_to_hR (const HContainer< std::complex< double > > &hr_gint, HContainer< std::complex< double > > &hR)
template void	cast_hcontainer_values (const HContainer< double > &src, HContainer< float > &dst)
template void	cast_hcontainer_values (const HContainer< float > &src, HContainer< double > &dst)
template HContainer< float >	make_cast_hcontainer (const HContainer< double > &src)
template HContainer< double >	make_cast_hcontainer (const HContainer< float > &src)
template void	dm_2d_to_gint (const GintInfo &gint_info, const std::vector< HContainer< double > * > &dm, std::vector< HContainer< double > > &dm_gint)
template void	dm_2d_to_gint (const GintInfo &gint_info, const std::vector< HContainer< double > * > &dm, std::vector< HContainer< float > > &dm_gint)
template void	dm_2d_to_gint (const GintInfo &gint_info, const std::vector< HContainer< std::complex< double > > * > &dm, std::vector< HContainer< std::complex< double > > > &dm_gint)
template void	wfc_2d_to_gint (const double *wfc_2d, int nbands, int nlocal, const Parallel_Orbitals &pv, double *wfc_grid, const GintInfo &gint_info)
template void	wfc_2d_to_gint (const std::complex< double > *wfc_2d, int nbands, int nlocal, const Parallel_Orbitals &pv, std::complex< double > *wfc_grid, const GintInfo &gint_info)
int	index3Dto1D (const int id_x, const int id_y, const int id_z, const int dim_x, const int dim_y, const int dim_z)
Vec3i	index1Dto3D (const int index_1d, const int dim_x, const int dim_y, const int dim_z)
double	pow_int (const double base, const int exp)
int	floor_div (const int a, const int b)
int	ceil_div (const int a, const int b)
void	cal_gint_vl (const double *vr_eff, HContainer< double > *hR)
void	cal_gint_vl (std::vector< const double * > vr_eff, HContainer< std::complex< double > > *hR)
void	cal_gint_vl_metagga (const double *vr_eff, const double *vfork, HContainer< double > *hR)
void	cal_gint_vl_metagga (std::vector< const double * > vr_eff, std::vector< const double * > vofk, HContainer< std::complex< double > > *hR)
void	cal_gint_rho (const std::vector< HContainer< double > * > &dm_vec, const int nspin, double **rho, bool is_dm_symm)
void	cal_gint_tau (const std::vector< HContainer< double > * > &dm_vec, const int nspin, double **tau)
void	cal_gint_fvl (const int nspin, const std::vector< const double * > &vr_eff, const std::vector< HContainer< double > * > &dm_vec, const bool isforce, const bool isstress, ModuleBase::matrix *fvl, ModuleBase::matrix *svl)
void	cal_gint_fvl_meta (const int nspin, const std::vector< const double * > &vr_eff, const std::vector< const double * > &vofk, const std::vector< HContainer< double > * > &dm_vec, const bool isforce, const bool isstress, ModuleBase::matrix *fvl, ModuleBase::matrix *svl)
void	cal_dvlocal_R_sparse (const int nspin, const int npol, const int current_spin, const int nlocal, const double sparse_thr, const double *vr_eff, const Parallel_Orbitals &pv, const UnitCell &ucell, const Grid_Driver &gdriver, LCAO_HS_Arrays &hs_arrays)
const double *	get_vr_eff_data_ (const double *vr_eff, int, std::vector< double > &)
template<typename Real >
const Real *	get_vr_eff_data_ (const double *vr_eff, int local_mgrid_num, std::vector< Real > &vr_eff_buffer)
double *	phi_mul_dm_scratch_ (double *phi_dm, std::vector< double > &, int)
template<typename Tin >
Tin *	phi_mul_dm_scratch_ (double *, std::vector< Tin > &scratch, int size)
void	phi_mul_dm_finalize_ (double *, const std::vector< double > &, int)
template<typename Tin >
void	phi_mul_dm_finalize_ (double *phi_dm, const std::vector< Tin > &scratch, int size)
double	dotc_mixed (int n, const double *x, const double *y, std::vector< double > &)
double	dotc_mixed (int n, const double *x, const float *y, std::vector< double > &buf)

Typedef Documentation

HContainer

template<typename T >

using ModuleGint::HContainer = typedef hamilt::HContainer<T>

Matrix3

using ModuleGint::Matrix3 = typedef ModuleBase::Matrix3

Vec3d

using ModuleGint::Vec3d = typedef ModuleBase::Vector3<double>

Vec3i

using ModuleGint::Vec3i = typedef ModuleBase::Vector3<int>

Enumeration Type Documentation

GintPrecision

enum class ModuleGint::GintPrecision

strong

Enumerator
fp64
fp32

Function Documentation

cal_dvlocal_R_sparse()

void ModuleGint::cal_dvlocal_R_sparse	(	const int	nspin,
		const int	npol,
		const int	current_spin,
		const int	nlocal,
		const double	sparse_thr,
		const double *	vr_eff,
		const Parallel_Orbitals &	pv,
		const UnitCell &	ucell,
		const Grid_Driver &	gdriver,
		LCAO_HS_Arrays &	hs_arrays
	)

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cal_gint_fvl()

void ModuleGint::cal_gint_fvl	(	const int	nspin,
		const std::vector< const double * > &	vr_eff,
		const std::vector< HContainer< double > * > &	dm_vec,
		const bool	isforce,
		const bool	isstress,
		ModuleBase::matrix *	fvl,
		ModuleBase::matrix *	svl
	)

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cal_gint_fvl_meta()

void ModuleGint::cal_gint_fvl_meta	(	const int	nspin,
		const std::vector< const double * > &	vr_eff,
		const std::vector< const double * > &	vofk,
		const std::vector< HContainer< double > * > &	dm_vec,
		const bool	isforce,
		const bool	isstress,
		ModuleBase::matrix *	fvl,
		ModuleBase::matrix *	svl
	)

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cal_gint_rho()

void ModuleGint::cal_gint_rho	(	const std::vector< HContainer< double > * > &	dm_vec,
		const int	nspin,
		double **	rho,
		bool	is_dm_symm
	)

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cal_gint_tau()

void ModuleGint::cal_gint_tau	(	const std::vector< HContainer< double > * > &	dm_vec,
		const int	nspin,
		double **	tau
	)

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cal_gint_vl() [1/2]

void ModuleGint::cal_gint_vl	(	const double *	vr_eff,
		HContainer< double > *	hR
	)

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cal_gint_vl() [2/2]

void ModuleGint::cal_gint_vl	(	std::vector< const double * >	vr_eff,
		HContainer< std::complex< double > > *	hR
	)

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cal_gint_vl_metagga() [1/2]

void ModuleGint::cal_gint_vl_metagga	(	const double *	vr_eff,
		const double *	vfork,
		HContainer< double > *	hR
	)

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cal_gint_vl_metagga() [2/2]

void ModuleGint::cal_gint_vl_metagga	(	std::vector< const double * >	vr_eff,
		std::vector< const double * >	vofk,
		HContainer< std::complex< double > > *	hR
	)

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cast_hcontainer_values() [1/3]

template void ModuleGint::cast_hcontainer_values	(	const HContainer< double > &	src,
		HContainer< float > &	dst
	)

cast_hcontainer_values() [2/3]

template void ModuleGint::cast_hcontainer_values	(	const HContainer< float > &	src,
		HContainer< double > &	dst
	)

cast_hcontainer_values() [3/3]

template<typename Tout , typename Tin >

void ModuleGint::cast_hcontainer_values	(	const HContainer< Tin > &	src,
		HContainer< Tout > &	dst
	)

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ceil_div()

int ModuleGint::ceil_div ( const int  a, const int  b  )

inline

compose_hr_gint() [1/3]

template void ModuleGint::compose_hr_gint

(

HContainer< double > &

hr_gint

)

compose_hr_gint() [2/3]

template void ModuleGint::compose_hr_gint

(

HContainer< float > &

hr_gint

)

compose_hr_gint() [3/3]

template<typename T >

void ModuleGint::compose_hr_gint

(

HContainer< T > &

hr_gint

)

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dm_2d_to_gint() [1/4]

template void ModuleGint::dm_2d_to_gint	(	const GintInfo &	gint_info,
		const std::vector< HContainer< double > * > &	dm,
		std::vector< HContainer< double > > &	dm_gint
	)

dm_2d_to_gint() [2/4]

template void ModuleGint::dm_2d_to_gint	(	const GintInfo &	gint_info,
		const std::vector< HContainer< double > * > &	dm,
		std::vector< HContainer< float > > &	dm_gint
	)

dm_2d_to_gint() [3/4]

template void ModuleGint::dm_2d_to_gint	(	const GintInfo &	gint_info,
		const std::vector< HContainer< std::complex< double > > * > &	dm,
		std::vector< HContainer< std::complex< double > > > &	dm_gint
	)

dm_2d_to_gint() [4/4]

template<typename TGint , typename TDM >

void ModuleGint::dm_2d_to_gint	(	const GintInfo &	gint_info,
		const std::vector< HContainer< TDM > * > &	dm,
		std::vector< HContainer< TGint > > &	dm_gint
	)

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dotc_mixed() [1/2]

double ModuleGint::dotc_mixed ( int  n, const double *  x, const double *  y, std::vector< double > &    )

inline

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dotc_mixed() [2/2]

double ModuleGint::dotc_mixed ( int  n, const double *  x, const float *  y, std::vector< double > &  buf  )

inline

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floor_div()

int ModuleGint::floor_div ( const int  a, const int  b  )

inline

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gather_dm() [1/2]

template<typename TGint , typename TDM >

std::enable_if< std::is_same< TGint, TDM >::value >::type ModuleGint::gather_dm	(	const HContainer< TDM > &	dm_src,
		HContainer< TGint > &	dm_dst,
		const GintInfo &
	)

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gather_dm() [2/2]

template<typename TGint , typename TDM >

std::enable_if<!std::is_same< TGint, TDM >::value >::type ModuleGint::gather_dm	(	const HContainer< TDM > &	dm_src,
		HContainer< TGint > &	dm_dst,
		const GintInfo &	gint_info
	)

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get_vr_eff_data_() [1/2]

template<typename Real >

const Real * ModuleGint::get_vr_eff_data_	(	const double *	vr_eff,
		int	local_mgrid_num,
		std::vector< Real > &	vr_eff_buffer
	)

get_vr_eff_data_() [2/2]

const double * ModuleGint::get_vr_eff_data_ ( const double *  vr_eff, int  , std::vector< double > &    )

inline

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globalIndex()

int ModuleGint::globalIndex	(	int	localindex,
		int	nblk,
		int	nprocs,
		int	myproc
	)

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hr_gint_to_hR() [1/3]

template void ModuleGint::hr_gint_to_hR	(	const HContainer< double > &	hr_gint,
		HContainer< double > &	hR
	)

hr_gint_to_hR() [2/3]

template void ModuleGint::hr_gint_to_hR	(	const HContainer< std::complex< double > > &	hr_gint,
		HContainer< std::complex< double > > &	hR
	)

hr_gint_to_hR() [3/3]

template<typename T >

void ModuleGint::hr_gint_to_hR	(	const HContainer< T > &	hr_gint,
		HContainer< T > &	hR
	)

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index1Dto3D()

Vec3i ModuleGint::index1Dto3D ( const int  index_1d, const int  dim_x, const int  dim_y, const int  dim_z  )

inline

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index3Dto1D()

int ModuleGint::index3Dto1D ( const int  id_x, const int  id_y, const int  id_z, const int  dim_x, const int  dim_y, const int  dim_z  )

inline

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localIndex()

int ModuleGint::localIndex	(	int	globalindex,
		int	nblk,
		int	nprocs,
		int &	myproc
	)

make_cast_hcontainer() [1/3]

template HContainer< float > ModuleGint::make_cast_hcontainer

(

const HContainer< double > &

src

)

make_cast_hcontainer() [2/3]

template HContainer< double > ModuleGint::make_cast_hcontainer

(

const HContainer< float > &

src

)

make_cast_hcontainer() [3/3]

template<typename Tout , typename Tin >

HContainer< Tout > ModuleGint::make_cast_hcontainer

(

const HContainer< Tin > &

src

)

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merge_hr_part_to_hR()

void ModuleGint::merge_hr_part_to_hR	(	const std::vector< hamilt::HContainer< double > > &	hr_gint_tmp,
		hamilt::HContainer< std::complex< double > > *	hR,
		const GintInfo &	gint_info
	)

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phi_mul_dm_finalize_() [1/2]

void ModuleGint::phi_mul_dm_finalize_ ( double *  , const std::vector< double > &  , int    )

inline

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phi_mul_dm_finalize_() [2/2]

template<typename Tin >

void ModuleGint::phi_mul_dm_finalize_ ( double *  phi_dm, const std::vector< Tin > &  scratch, int  size  )

inline

phi_mul_dm_scratch_() [1/2]

template<typename Tin >

Tin * ModuleGint::phi_mul_dm_scratch_ ( double *  , std::vector< Tin > &  scratch, int  size  )

inline

phi_mul_dm_scratch_() [2/2]

double * ModuleGint::phi_mul_dm_scratch_ ( double *  phi_dm, std::vector< double > &  , int    )

inline

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pow_int()

double ModuleGint::pow_int ( const double  base, const int  exp  )

inline

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wfc_2d_to_gint() [1/3]

template void ModuleGint::wfc_2d_to_gint	(	const double *	wfc_2d,
		int	nbands,
		int	nlocal,
		const Parallel_Orbitals &	pv,
		double *	wfc_grid,
		const GintInfo &	gint_info
	)

wfc_2d_to_gint() [2/3]

template void ModuleGint::wfc_2d_to_gint	(	const std::complex< double > *	wfc_2d,
		int	nbands,
		int	nlocal,
		const Parallel_Orbitals &	pv,
		std::complex< double > *	wfc_grid,
		const GintInfo &	gint_info
	)

wfc_2d_to_gint() [3/3]

template<typename T >

void ModuleGint::wfc_2d_to_gint	(	const T *	wfc_2d,
		int	nbands,
		int	nlocal,
		const Parallel_Orbitals &	pv,
		T *	wfc_gint,
		const GintInfo &	gint_info
	)

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