LR_Util Namespace Reference

Typedefs
using	TC = std::array< int, 3 >
using	TAC = std::pair< int, TC >
template<typename T >
using	TLRIX = std::map< int, std::map< TAC, std::vector< T > > >

Functions
int	cal_nocc (int nelec)
	=================PHYSICS====================
std::pair< ModuleBase::matrix, std::vector< std::pair< int, int > > >	set_ix_map_diagonal (bool mode, int nc, int nv)
	set the index map: ix to (ic, iv) and vice versa by diagonal traverse the c-v pairs leftdown -> rightup for mode 0, rightup -> leftdown for mode 1
template<>
void	matsym< double > (const double *in, const int n, const Parallel_2D &pmat, double *out)
	=================ALGORITHM====================
template<>
void	matsym< double > (double *inout, const int n, const Parallel_2D &pmat)
template<>
void	matsym< std::complex< double > > (const std::complex< double > *in, const int n, const Parallel_2D &pmat, std::complex< double > *out)
template<>
void	matsym< std::complex< double > > (std::complex< double > *inout, const int n, const Parallel_2D &pmat)
void	setup_2d_division (Parallel_2D &pv, int nb, int gr, int gc)
	=================2D-block Parallel===============
void	setup_2d_division (Parallel_2D &pv, int nb, int gr, int gc, const int &blacs_ctxt_in)
void	diag_lapack (const int &n, double *mat, double *eig)
	diagonalize a hermitian matrix
void	diag_lapack (const int &n, std::complex< double > *mat, double *eig)
void	diag_lapack_nh (const int &n, double *mat, std::complex< double > *eig)
	diagonalize a general matrix
void	diag_lapack_nh (const int &n, std::complex< double > *mat, std::complex< double > *eig)
std::string	tolower (const std::string &str)
	=================string option====================
std::string	toupper (const std::string &str)
template<typename TCell >
int	cal_nelec (const TCell &ucell)
	=====================PHYSICS====================
template<typename T >
void	_deallocate_2order_nested_ptr (T **p2, size_t size)
	=================ALGORITHM====================
template<typename T >
void	_allocate_2order_nested_ptr (T **&p2, size_t size1, size_t size2)
	new 2d pointer
template<typename T >
ct::Tensor	newTensor (const ct::TensorShape &shape)
template<typename T >
void	matsym (const T *in, const int n, T *out)
template<typename T >
void	matsym (T *inout, const int n)
	calculate (A+A^T)/2 (in-place version)
template<typename T >
void	matsym (const T *in, const int n, const Parallel_2D &pmat, T *out)
template<typename T >
void	matsym (T *inout, const int n, const Parallel_2D &pmat)
template<typename T , typename Device >
psi::Psi< T, Device >	k1_to_bfirst_wrapper (const psi::Psi< T, Device > &psi_kfirst, int nk_in, int nbasis_in)
	psi(nk=1, nbands=nb, nk * nbasis) -> psi(nb, nk, nbasis) without memory copy
template<typename T , typename Device >
psi::Psi< T, Device >	bfirst_to_k1_wrapper (const psi::Psi< T, Device > &psi_bfirst)
	psi(nb, nk, nbasis) -> psi(nk=1, nbands=nb, nk * nbasis) without memory copy
template<typename T >
void	gather_2d_to_full (const Parallel_2D &pv, const T *submat, T *fullmat, bool col_first, int global_nrow, int global_ncol)
	gather 2d matrix to full matrix the defination of row and col is consistent with setup_2d_division
template<typename T , typename... Args>
std::unique_ptr< T >	make_unique (Args &&... args)
double	get_conj (const double &x)
std::complex< double >	get_conj (const std::complex< double > &x)
template<typename T >
psi::Psi< T >	get_psi_spin (const psi::Psi< T > &psi_in, const int &is, const int &nk)
	get the Psi wrapper of the selected spin from the Psi object
void	get_DMR_real_imag_part (const elecstate::DensityMatrix< std::complex< double >, std::complex< double > > &DMR, elecstate::DensityMatrix< std::complex< double >, double > &DMR_real, const int &nat, const char &type)
void	set_HR_real_imag_part (const hamilt::HContainer< double > &HR_real, hamilt::HContainer< std::complex< double > > &HR, const int &nat, const char &type)
template<typename TR >
void	print_HR (const hamilt::HContainer< TR > &HR, const int &nat, const std::string &label, const double &threshold=1e-10)
template<typename TK , typename TR >
void	print_DMR (const elecstate::DensityMatrix< TK, TR > &DMR, const int &nat, const std::string &label, const double &threshold=1e-10)
template<typename T , typename TR >
void	initialize_HR (hamilt::HContainer< TR > &hR, const UnitCell &ucell, const Grid_Driver &gd, const std::vector< double > &orb_cutoff)
template<typename T , typename TR >
void	initialize_DMR (elecstate::DensityMatrix< T, TR > &dm, const Parallel_Orbitals &pmat, const UnitCell &ucell, const Grid_Driver &gd, const std::vector< double > &orb_cutoff)
template<typename TR1 , typename TR2 >
TR1	dot_R_matrix (const hamilt::HContainer< TR1 > &h1, const hamilt::HContainer< TR2 > &h2, const int &nat)
	$\sum_{uvR} H1_{uv}(R) H2_{uv}(R)$
template<typename T >
constexpr T	filter (const T &v, const double &threshold=1e-10)
template<typename T >
int	read_value (std::ifstream &ifs, T *ptr, const int &size)
template<typename T , typename... Args>
int	read_value (std::ifstream &ifs, T *ptr, const int &size, Args &&... args)
template<typename T , typename... Args>
int	read_value (const std::string &file, T *ptr, const int &size, Args &&... args)
template<typename T >
int	write_value (std::ofstream &ofs, const T *ptr, const int &size)
template<typename T , typename... Args>
int	write_value (std::ofstream &ofs, const T *ptr, const int &size, Args &&... args)
template<typename T , typename... Args>
int	write_value (const std::string &file, const int &prec, const T *ptr, const int &size, Args &&... args)
template<typename T >
int	print_value (const T *ptr, const int &size)
template<typename T , typename... Args>
int	print_value (const T *ptr, const int &size, Args &&... args)
template<typename T >
void	print_psi_bandfirst (const psi::Psi< T > &psi, const std::string &label, const int &ib, const double &threshold=1e-10)
template<typename T >
void	write_psi_bandfirst (const psi::Psi< T > &psi, const std::string &filename, const int &rank, const double &threshold=1e-10, const int &precision=8)
template<typename T >
void	write_psi_bandfirst (const T *psi, const int &nband, const int &nk, const int &nbasis, const std::string &filename, const int &rank, const double &threshold=1e-10, const int &precision=8)
template<typename T >
psi::Psi< T >	read_psi_bandfirst (const std::string &filename, const int &rank)
template<typename T >
void	print_psi_kfirst (const psi::Psi< T > &psi, const std::string &label, const double &threshold=1e-10)
template<typename T >
void	print_tensor (const container::Tensor &t, const std::string &label, const Parallel_2D *pmat, const double &threshold=1e-10)
template<typename T >
void	print_grid_nonzero (T *rho, const int &nrxx, const int &nnz, const std::string &label, const double &threshold=1e-5)
template<typename T >
void	print_CsX (const TLRIX< T > &CsX, const int nvirt, const std::string &label, const double &threshold=1e-10)
template<typename T >
void	grad (const T *rhor, ModuleBase::Vector3< T > *gradrho, const ModulePW::PW_Basis &rho_basis, const double &tpiba)
template<typename T >
void	grad (const std::vector< T > &rhor, std::vector< ModuleBase::Vector3< T > > &gradrho, const ModulePW::PW_Basis &rho_basis, const double &tpiba)
template<typename T >
void	lapl (const T *rhor, T *lapn, const ModulePW::PW_Basis &rho_basis, const double &tpiba2)
template<typename T >
void	lapl (const std::vector< T > &rhor, std::vector< T > &lapn, const ModulePW::PW_Basis &rho_basis, const double &tpiba2)

Typedef Documentation

TAC

using LR_Util::TAC = typedef std::pair<int, TC>

TC

using LR_Util::TC = typedef std::array<int, 3>

TLRIX

template<typename T >

using LR_Util::TLRIX = typedef std::map<int, std::map<TAC, std::vector<T> >>

Function Documentation

_allocate_2order_nested_ptr()

template<typename T >

void LR_Util::_allocate_2order_nested_ptr	(	T **&	p2,
		size_t	size1,
		size_t	size2
	)

new 2d pointer

new 2d pointer

Template Parameters

T

Parameters

size1
size2

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_deallocate_2order_nested_ptr()

template<typename T >

void LR_Util::_deallocate_2order_nested_ptr	(	T **	p2,
		size_t	size
	)

=================ALGORITHM====================

delete 2d pointer

delete 2d pointer

Template Parameters

T

Parameters

p2
size

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bfirst_to_k1_wrapper()

template<typename T , typename Device >

psi::Psi< T, Device > LR_Util::bfirst_to_k1_wrapper

(

const psi::Psi< T, Device > &

psi_bfirst

)

psi(nb, nk, nbasis) -> psi(nk=1, nbands=nb, nk * nbasis) without memory copy

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cal_nelec()

template<typename TCell >

int LR_Util::cal_nelec

(

const TCell &

ucell

)

=====================PHYSICS====================

=================PHYSICS====================

calculate the number of electrons

Template Parameters

TCell

Parameters

ucell

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cal_nocc()

int LR_Util::cal_nocc

(

int

nelec

)

=================PHYSICS====================

calculate the number of occupied orbitals

Parameters

nelec

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diag_lapack() [1/2]

void LR_Util::diag_lapack	(	const int &	n,
		double *	mat,
		double *	eig
	)

diagonalize a hermitian matrix

=================diago-lapack====================

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diag_lapack() [2/2]

void LR_Util::diag_lapack	(	const int &	n,
		std::complex< double > *	mat,
		double *	eig
	)

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diag_lapack_nh() [1/2]

void LR_Util::diag_lapack_nh	(	const int &	n,
		double *	mat,
		std::complex< double > *	eig
	)

diagonalize a general matrix

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diag_lapack_nh() [2/2]

void LR_Util::diag_lapack_nh	(	const int &	n,
		std::complex< double > *	mat,
		std::complex< double > *	eig
	)

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dot_R_matrix()

template<typename TR1 , typename TR2 >

TR1 LR_Util::dot_R_matrix	(	const hamilt::HContainer< TR1 > &	h1,
		const hamilt::HContainer< TR2 > &	h2,
		const int &	nat
	)

$\sum_{uvR} H1_{uv}(R) H2_{uv}(R)$

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filter()

template<typename T >

constexpr T LR_Util::filter ( const T &  v, const double &  threshold = 1e-10  )

constexpr

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gather_2d_to_full()

template<typename T >

void LR_Util::gather_2d_to_full	(	const Parallel_2D &	pv,
		const T *	submat,
		T *	fullmat,
		bool	col_first,
		int	global_nrow,
		int	global_ncol
	)

gather 2d matrix to full matrix the defination of row and col is consistent with setup_2d_division

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get_conj() [1/2]

double LR_Util::get_conj ( const double &  x )

inline

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get_conj() [2/2]

std::complex< double > LR_Util::get_conj ( const std::complex< double > &  x )

inline

get_DMR_real_imag_part()

void LR_Util::get_DMR_real_imag_part	(	const elecstate::DensityMatrix< std::complex< double >, std::complex< double > > &	DMR,
		elecstate::DensityMatrix< std::complex< double >, double > &	DMR_real,
		const int &	nat,
		const char &	type
	)

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get_psi_spin()

template<typename T >

psi::Psi< T > LR_Util::get_psi_spin	(	const psi::Psi< T > &	psi_in,
		const int &	is,
		const int &	nk
	)

get the Psi wrapper of the selected spin from the Psi object

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grad() [1/2]

template<typename T >

void LR_Util::grad	(	const std::vector< T > &	rhor,
		std::vector< ModuleBase::Vector3< T > > &	gradrho,
		const ModulePW::PW_Basis &	rho_basis,
		const double &	tpiba
	)

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grad() [2/2]

template<typename T >

void LR_Util::grad	(	const T *	rhor,
		ModuleBase::Vector3< T > *	gradrho,
		const ModulePW::PW_Basis &	rho_basis,
		const double &	tpiba
	)

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initialize_DMR()

template<typename T , typename TR >

void LR_Util::initialize_DMR	(	elecstate::DensityMatrix< T, TR > &	dm,
		const Parallel_Orbitals &	pmat,
		const UnitCell &	ucell,
		const Grid_Driver &	gd,
		const std::vector< double > &	orb_cutoff
	)

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initialize_HR()

template<typename T , typename TR >

void LR_Util::initialize_HR	(	hamilt::HContainer< TR > &	hR,
		const UnitCell &	ucell,
		const Grid_Driver &	gd,
		const std::vector< double > &	orb_cutoff
	)

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k1_to_bfirst_wrapper()

template<typename T , typename Device >

psi::Psi< T, Device > LR_Util::k1_to_bfirst_wrapper	(	const psi::Psi< T, Device > &	psi_kfirst,
		int	nk_in,
		int	nbasis_in
	)

psi(nk=1, nbands=nb, nk * nbasis) -> psi(nb, nk, nbasis) without memory copy

===================Psi wrapper================= psi(nk=1, nbands=nb, nk * nbasis) -> psi(nb, nk, nbasis) without memory copy

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lapl() [1/2]

template<typename T >

void LR_Util::lapl	(	const std::vector< T > &	rhor,
		std::vector< T > &	lapn,
		const ModulePW::PW_Basis &	rho_basis,
		const double &	tpiba2
	)

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lapl() [2/2]

template<typename T >

void LR_Util::lapl	(	const T *	rhor,
		T *	lapn,
		const ModulePW::PW_Basis &	rho_basis,
		const double &	tpiba2
	)

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make_unique()

template<typename T , typename... Args>

std::unique_ptr< T > LR_Util::make_unique

(

Args &&...

args

)

=================ALGORITHM==================== for lack of make_unique in c++11

matsym() [1/4]

template<typename T >

void LR_Util::matsym	(	const T *	in,
		const int	n,
		const Parallel_2D &	pmat,
		T *	out
	)

matsym() [2/4]

template<typename T >

void LR_Util::matsym	(	const T *	in,
		const int	n,
		T *	out
	)

================ BLAS ====================== calculate (A+A^T)/2

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matsym() [3/4]

template<typename T >

void LR_Util::matsym	(	T *	inout,
		const int	n
	)

calculate (A+A^T)/2 (in-place version)

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matsym() [4/4]

template<typename T >

void LR_Util::matsym	(	T *	inout,
		const int	n,
		const Parallel_2D &	pmat
	)

matsym< double >() [1/2]

template<>

void LR_Util::matsym< double >	(	const double *	in,
		const int	n,
		const Parallel_2D &	pmat,
		double *	out
	)

=================ALGORITHM====================

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matsym< double >() [2/2]

template<>

void LR_Util::matsym< double >	(	double *	inout,
		const int	n,
		const Parallel_2D &	pmat
	)

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matsym< std::complex< double > >() [1/2]

template<>

void LR_Util::matsym< std::complex< double > >	(	const std::complex< double > *	in,
		const int	n,
		const Parallel_2D &	pmat,
		std::complex< double > *	out
	)

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matsym< std::complex< double > >() [2/2]

template<>

void LR_Util::matsym< std::complex< double > >	(	std::complex< double > *	inout,
		const int	n,
		const Parallel_2D &	pmat
	)

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newTensor()

template<typename T >

ct::Tensor LR_Util::newTensor

(

const ct::TensorShape &

shape

)

print_CsX()

template<typename T >

void LR_Util::print_CsX	(	const TLRIX< T > &	CsX,
		const int	nvirt,
		const std::string &	label,
		const double &	threshold = 1e-10
	)

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print_DMR()

template<typename TK , typename TR >

void LR_Util::print_DMR	(	const elecstate::DensityMatrix< TK, TR > &	DMR,
		const int &	nat,
		const std::string &	label,
		const double &	threshold = 1e-10
	)

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print_grid_nonzero()

template<typename T >

void LR_Util::print_grid_nonzero	(	T *	rho,
		const int &	nrxx,
		const int &	nnz,
		const std::string &	label,
		const double &	threshold = 1e-5
	)

print_HR()

template<typename TR >

void LR_Util::print_HR	(	const hamilt::HContainer< TR > &	HR,
		const int &	nat,
		const std::string &	label,
		const double &	threshold = 1e-10
	)

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print_psi_bandfirst()

template<typename T >

void LR_Util::print_psi_bandfirst	(	const psi::Psi< T > &	psi,
		const std::string &	label,
		const int &	ib,
		const double &	threshold = 1e-10
	)

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print_psi_kfirst()

template<typename T >

void LR_Util::print_psi_kfirst	(	const psi::Psi< T > &	psi,
		const std::string &	label,
		const double &	threshold = 1e-10
	)

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print_tensor()

template<typename T >

void LR_Util::print_tensor	(	const container::Tensor &	t,
		const std::string &	label,
		const Parallel_2D *	pmat,
		const double &	threshold = 1e-10
	)

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print_value() [1/2]

template<typename T >

int LR_Util::print_value	(	const T *	ptr,
		const int &	size
	)

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print_value() [2/2]

template<typename T , typename... Args>

int LR_Util::print_value	(	const T *	ptr,
		const int &	size,
		Args &&...	args
	)

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read_psi_bandfirst()

template<typename T >

psi::Psi< T > LR_Util::read_psi_bandfirst	(	const std::string &	filename,
		const int &	rank
	)

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read_value() [1/3]

template<typename T , typename... Args>

int LR_Util::read_value	(	const std::string &	file,
		T *	ptr,
		const int &	size,
		Args &&...	args
	)

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read_value() [2/3]

template<typename T >

int LR_Util::read_value	(	std::ifstream &	ifs,
		T *	ptr,
		const int &	size
	)

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read_value() [3/3]

template<typename T , typename... Args>

int LR_Util::read_value	(	std::ifstream &	ifs,
		T *	ptr,
		const int &	size,
		Args &&...	args
	)

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set_HR_real_imag_part()

void LR_Util::set_HR_real_imag_part	(	const hamilt::HContainer< double > &	HR_real,
		hamilt::HContainer< std::complex< double > > &	HR,
		const int &	nat,
		const char &	type
	)

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set_ix_map_diagonal()

std::pair< ModuleBase::matrix, std::vector< std::pair< int, int > > > LR_Util::set_ix_map_diagonal	(	bool	mode,
		int	nc,
		int	nv
	)

set the index map: ix to (ic, iv) and vice versa by diagonal traverse the c-v pairs leftdown -> rightup for mode 0, rightup -> leftdown for mode 1

Parameters

mode	0: homo-1 -> lumo first; 1: homo -> lumo+1 first
nc	number of occupied bands
nv	number of virtual bands

Returns

[iciv2ix, ix2iciv]

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setup_2d_division() [1/2]

void LR_Util::setup_2d_division	(	Parallel_2D &	pv,
		int	nb,
		int	gr,
		int	gc
	)

=================2D-block Parallel===============

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setup_2d_division() [2/2]

void LR_Util::setup_2d_division	(	Parallel_2D &	pv,
		int	nb,
		int	gr,
		int	gc,
		const int &	blacs_ctxt_in
	)

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tolower()

std::string LR_Util::tolower

(

const std::string &

str

)

=================string option====================

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toupper()

std::string LR_Util::toupper

(

const std::string &

str

)

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write_psi_bandfirst() [1/2]

template<typename T >

void LR_Util::write_psi_bandfirst	(	const psi::Psi< T > &	psi,
		const std::string &	filename,
		const int &	rank,
		const double &	threshold = 1e-10,
		const int &	precision = 8
	)

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write_psi_bandfirst() [2/2]

template<typename T >

void LR_Util::write_psi_bandfirst	(	const T *	psi,
		const int &	nband,
		const int &	nk,
		const int &	nbasis,
		const std::string &	filename,
		const int &	rank,
		const double &	threshold = 1e-10,
		const int &	precision = 8
	)

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write_value() [1/3]

template<typename T , typename... Args>

int LR_Util::write_value	(	const std::string &	file,
		const int &	prec,
		const T *	ptr,
		const int &	size,
		Args &&...	args
	)

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write_value() [2/3]

template<typename T >

int LR_Util::write_value	(	std::ofstream &	ofs,
		const T *	ptr,
		const int &	size
	)

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write_value() [3/3]

template<typename T , typename... Args>

int LR_Util::write_value	(	std::ofstream &	ofs,
		const T *	ptr,
		const int &	size,
		Args &&...	args
	)

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