#include <to_qo.h>

Collaboration diagram for toQO:

Public Member Functions
	toQO (const std::string &qo_basis, const std::vector< std::string > &strategies, const double &qo_thr, const std::vector< double > &screening_coeffs)

	~toQO ()

void	initialize (const std::string &out_dir, const std::string &pseudo_dir, const std::string &orbital_dir, const UnitCell *p_ucell, const std::vector< ModuleBase::Vector3< double > > &kvecs_d, std::ofstream &ofs_running, const int &rank, const int &nranks)

void	read_structures (const UnitCell *p_ucell, const std::vector< ModuleBase::Vector3< double > > &kvecs_d, const int &iproc, const int &nprocs)

void	build_nao (const int ntype, const std::string orbital_dir, const std::string *const orbital_fn, const int rank)

void	build_ao (const int ntype, const std::string pseudo_dir, const std::string *const pspot_fn=nullptr, const std::vector< double > screening_coeffs=std::vector< double >(), const double qo_thr=1e-10, const std::ofstream &ofs=std::ofstream(), const int rank=0)

void	build_hydrogen (const int ntype, const double const charges, const bool slater_screening, const int const nmax, const double qo_thr, const int rank)

void	build_pswfc (const int ntype, const std::string pseudo_dir, const std::string const pspot_fn, const double const screening_coeffs, const double qo_thr, const int rank)

void	build_szv ()

void	calculate ()

void	calculate_ovlpR (const int iR)

void	calculate_ovlpk (int ik)

template<typename T >
void	write_ovlp (const std::string &dir, const std::vector< T > &matrix, const int &nrows, const int &ncols, const bool &is_R=false, const int &imat=0)

void	read_ovlp (const std::string &dir, const int &nrows, const int &ncols, const bool &is_R=false, const int &imat=0)

void	radialcollection_indexing (const RadialCollection &, const std::vector< int > &, const bool &, std::map< std::tuple< int, int, int, int, int >, int > &, std::map< int, std::tuple< int, int, int, int, int > > &)
	build bidirectional map indexing for one single RadialCollection object, which is an axis of two-center-integral table.

ModuleBase::Vector3< double >	cal_two_center_vector (ModuleBase::Vector3< double > rij, ModuleBase::Vector3< int > R)
	calculate vectors connecting all atom pairs that needed to calculate their overlap

bool	orbital_filter_out (const int &itype, const int &l, const int &izeta)
	when indexing, select where one orbital is really included in the two-center integral

void	deallocate_ovlp (const bool &is_R=false)

void	allocate_ovlp (const bool &is_R=false)

void	zero_out_ovlps (const bool &is_R)

void	append_ovlpR_eiRk (int ik, int iR)

void	scan_supercell (const int &iproc, const int &nprocs)
	get all possible (n1n2n3) defining supercell and scatter if MPI enabled

std::vector< ModuleBase::Vector3< int > >	scan_supercell_for_atom (int it, int ia, int start_it=0, int start_ia=0)
	this is a basic functional for scanning (ijR) pair for one certain i, return Rs

std::vector< int >	rcut_to_supercell_index (double rcut, ModuleBase::Vector3< double > a, ModuleBase::Vector3< double > b, ModuleBase::Vector3< double > c)
	core algorithm to scan supercells, find the maximal supercell according to present cutoff radius

double	norm2_rij_supercell (ModuleBase::Vector3< double > rij, int n1, int n2, int n3)
	get vector squared norm in supercell

template<typename T >
void	eliminate_duplicate_vector3 (std::vector< ModuleBase::Vector3< T > > &vector3s)
	eliminate duplicate vectors in a vector of vector3

void	write_supercells ()
	write supercells information to file

int	ntype () const

int	nks () const

std::string	qo_basis () const

std::vector< std::string >	strategies () const

std::string	strategy (const int itype) const

UnitCell *	p_ucell () const

RadialCollection *	p_nao () const

RadialCollection *	p_ao () const

int	nR () const

int	nchi () const

int	nphi () const

std::vector< ModuleBase::Vector3< int > >	supercells () const

std::vector< double >	ovlpR () const

double	ovlpR (const int i, const int j) const

std::vector< std::complex< double > >	ovlpk () const

std::complex< double >	ovlpk (const int i, const int j) const

std::vector< std::string >	symbols () const

std::vector< double >	charges () const

atom_in	atom_database () const

std::vector< ModuleBase::Vector3< double > >	kvecs_d () const

Static Public Member Functions
static void	bcast_stdvector_ofvector3int (std::vector< ModuleBase::Vector3< int > > &vec, const int rank)

static void	bcast_stdvector_ofvector3double (std::vector< ModuleBase::Vector3< double > > &vec, const int rank)

Private Attributes
std::string	qo_basis_ = "hydrogen"

std::vector< std::string >	strategies_

double	qo_thr_ = 1e-10

std::vector< double >	screening_coeffs_

std::string	out_dir_

std::string	pseudo_dir_

std::string	orbital_dir_

int	iproc_ = 0

int	nprocs_ = 1

const UnitCell *	p_ucell_ = nullptr

std::vector< int >	iRs_

std::vector< ModuleBase::Vector3< int > >	supercells_

std::vector< int >	iks_

std::vector< ModuleBase::Vector3< double > >	kvecs_d_

std::unique_ptr< RadialCollection >	nao_

std::unique_ptr< RadialCollection >	ao_

std::unique_ptr< TwoCenterIntegrator >	overlap_calculator_

std::vector< double >	ovlpR_

std::vector< std::complex< double > >	ovlpk_

std::map< std::tuple< int, int, int, int, int >, int >	index_ao_

std::map< int, std::tuple< int, int, int, int, int > >	rindex_ao_

std::map< std::tuple< int, int, int, int, int >, int >	index_nao_

std::map< int, std::tuple< int, int, int, int, int > >	rindex_nao_

int	nks_ = 0

int	nks_tot_ = 0

int	nR_ = 0

int	nR_tot_ = 0

int	nchi_ = 0

int	nphi_ = 0

atom_in	atom_database_

int	ntype_ = 0

std::vector< int >	na_

std::vector< std::string >	symbols_

std::vector< double >	charges_

std::vector< int >	nmax_

Constructor & Destructor Documentation

◆ toQO()

toQO::toQO	(	const std::string &	qo_basis,
		const std::vector< std::string > &	strategies,
		const double &	qo_thr,
		const std::vector< double > &	screening_coeffs
	)

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◆ ~toQO()

toQO::~toQO ( )

Member Function Documentation

◆ allocate_ovlp()

void toQO::allocate_ovlp ( const bool & is_R = false )

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◆ append_ovlpR_eiRk()

void toQO::append_ovlpR_eiRk	(	int	ik,
		int	iR
	)

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◆ atom_database()

atom_in toQO::atom_database ( ) const

inline

◆ bcast_stdvector_ofvector3double()

void toQO::bcast_stdvector_ofvector3double	(	std::vector< ModuleBase::Vector3< double > > &	vec,
		const int	rank
	)

static

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◆ bcast_stdvector_ofvector3int()

void toQO::bcast_stdvector_ofvector3int	(	std::vector< ModuleBase::Vector3< int > > &	vec,
		const int	rank
	)

static

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◆ build_ao()

void toQO::build_ao	(	const int	ntype,
		const std::string	pseudo_dir,
		const std::string *const	pspot_fn = `nullptr`,
		const std::vector< double >	screening_coeffs = `std::vector<double>()`,
		const double	qo_thr = `1e-10`,
		const std::ofstream &	ofs = `std::ofstream()`,
		const int	rank = `0`
	)

ntype

charges

slater_screening

nmax

qo_thr

rank

ntype

pseudo_dir

pspot_fn

screening_coeffs

qo_thr

rank

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◆ build_hydrogen()

void toQO::build_hydrogen	(	const int	ntype,
		const double *const	charges,
		const bool	slater_screening,
		const int *const	nmax,
		const double	qo_thr,
		const int	rank
	)

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◆ build_nao()

void toQO::build_nao	(	const int	ntype,
		const std::string	orbital_dir,
		const std::string *const	orbital_fn,
		const int	rank
	)

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◆ build_pswfc()

void toQO::build_pswfc	(	const int	ntype,
		const std::string	pseudo_dir,
		const std::string *const	pspot_fn,
		const double *const	screening_coeffs,
		const double	qo_thr,
		const int	rank
	)

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◆ build_szv()

void toQO::build_szv ( )

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◆ cal_two_center_vector()

ModuleBase::Vector3< double > toQO::cal_two_center_vector	(	ModuleBase::Vector3< double >	rij,
		ModuleBase::Vector3< int >	R
	)

calculate vectors connecting all atom pairs that needed to calculate their overlap

◆ calculate()

void toQO::calculate ( )

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◆ calculate_ovlpk()

void toQO::calculate_ovlpk ( int ik )

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◆ calculate_ovlpR()

void toQO::calculate_ovlpR ( const int iR )

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◆ charges()

std::vector< double > toQO::charges ( ) const

inline

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◆ deallocate_ovlp()

void toQO::deallocate_ovlp ( const bool & is_R = false )

◆ eliminate_duplicate_vector3()

template<typename T >

template void toQO::eliminate_duplicate_vector3< int > ( std::vector< ModuleBase::Vector3< T > > & vector3s )

eliminate duplicate vectors in a vector of vector3

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◆ initialize()

void toQO::initialize	(	const std::string &	out_dir,
		const std::string &	pseudo_dir,
		const std::string &	orbital_dir,
		const UnitCell *	p_ucell,
		const std::vector< ModuleBase::Vector3< double > > &	kvecs_d,
		std::ofstream &	ofs_running,
		const int &	rank,
		const int &	nranks
	)

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◆ kvecs_d()

std::vector< ModuleBase::Vector3< double > > toQO::kvecs_d ( ) const

inline

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◆ nchi()

int toQO::nchi ( ) const

inline

◆ nks()

int toQO::nks ( ) const

inline

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◆ norm2_rij_supercell()

double toQO::norm2_rij_supercell	(	ModuleBase::Vector3< double >	rij,
		int	n1,
		int	n2,
		int	n3
	)

get vector squared norm in supercell

Returns: (rij + n1R1 + n2R2 + n3R3)^2

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◆ nphi()

int toQO::nphi ( ) const

inline

◆ nR()

int toQO::nR ( ) const

inline

◆ ntype()

int toQO::ntype ( ) const

inline

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◆ orbital_filter_out()

bool toQO::orbital_filter_out	(	const int &	itype,
		const int &	l,
		const int &	izeta
	)

when indexing, select where one orbital is really included in the two-center integral

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◆ ovlpk() [1/2]

std::vector< std::complex< double > > toQO::ovlpk ( ) const

inline

◆ ovlpk() [2/2]

std::complex< double > toQO::ovlpk	(	const int	i,
		const int	j
	)		const

inline

◆ ovlpR() [1/2]

std::vector< double > toQO::ovlpR ( ) const

inline

◆ ovlpR() [2/2]

double toQO::ovlpR	(	const int	i,
		const int	j
	)		const

inline

◆ p_ao()

RadialCollection * toQO::p_ao ( ) const

inline

◆ p_nao()

RadialCollection * toQO::p_nao ( ) const

inline

◆ p_ucell()

UnitCell * toQO::p_ucell ( ) const

inline

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◆ qo_basis()

std::string toQO::qo_basis ( ) const

inline

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◆ radialcollection_indexing()

void toQO::radialcollection_indexing	(	const RadialCollection &	radcol,
		const std::vector< int > &	natoms,
		const bool &	with_filter,
		std::map< std::tuple< int, int, int, int, int >, int > &	index_map,
		std::map< int, std::tuple< int, int, int, int, int > > &	index_map_reverse
	)

build bidirectional map indexing for one single RadialCollection object, which is an axis of two-center-integral table.

from (it,ia,l,zeta,m) to index and vice versa

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◆ rcut_to_supercell_index()

std::vector< int > toQO::rcut_to_supercell_index	(	double	rcut,
		ModuleBase::Vector3< double >	a,
		ModuleBase::Vector3< double >	b,
		ModuleBase::Vector3< double >	c
	)

core algorithm to scan supercells, find the maximal supercell according to present cutoff radius

Returns: a vector of (n1n2n3) defining supercell

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◆ read_ovlp()

void toQO::read_ovlp	(	const std::string &	dir,
		const int &	nrows,
		const int &	ncols,
		const bool &	is_R = `false`,
		const int &	imat = `0`
	)

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◆ read_structures()

void toQO::read_structures	(	const UnitCell *	p_ucell,
		const std::vector< ModuleBase::Vector3< double > > &	kvecs_d,
		const int &	iproc,
		const int &	nprocs
	)

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◆ scan_supercell()

void toQO::scan_supercell	(	const int &	iproc,
		const int &	nprocs
	)

get all possible (n1n2n3) defining supercell and scatter if MPI enabled

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◆ scan_supercell_for_atom()

std::vector< ModuleBase::Vector3< int > > toQO::scan_supercell_for_atom	(	int	it,
		int	ia,
		int	start_it = `0`,
		int	start_ia = `0`
	)

this is a basic functional for scanning (ijR) pair for one certain i, return Rs

Attention: an algorithm loop over (i,)j,R, and return Rs

Returns: a vector collects (n1, n2, n3) for present atom

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◆ strategies()

std::vector< std::string > toQO::strategies ( ) const

inline

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◆ strategy()

std::string toQO::strategy ( const int itype ) const

inline

◆ supercells()

std::vector< ModuleBase::Vector3< int > > toQO::supercells ( ) const

inline

◆ symbols()

std::vector< std::string > toQO::symbols ( ) const

inline

◆ write_ovlp()

template<typename T >

template void toQO::write_ovlp< double >	(	const std::string &	dir,
		const std::vector< T > &	matrix,
		const int &	nrows,
		const int &	ncols,
		const bool &	is_R = `false`,
		const int &	imat = `0`
	)

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◆ write_supercells()

void toQO::write_supercells ( )

write supercells information to file

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◆ zero_out_ovlps()

void toQO::zero_out_ovlps ( const bool & is_R )

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Member Data Documentation

◆ ao_

std::unique_ptr<RadialCollection> toQO::ao_

private

◆ atom_database_

atom_in toQO::atom_database_

private

◆ charges_

std::vector<double> toQO::charges_

private

◆ iks_

std::vector<int> toQO::iks_

private

◆ index_ao_

std::map<std::tuple<int,int,int,int,int>,int> toQO::index_ao_

private

◆ index_nao_

std::map<std::tuple<int,int,int,int,int>,int> toQO::index_nao_

private

◆ iproc_

int toQO::iproc_ = 0

private

◆ iRs_

std::vector<int> toQO::iRs_

private

◆ kvecs_d_

std::vector<ModuleBase::Vector3<double> > toQO::kvecs_d_

private

◆ na_

std::vector<int> toQO::na_

private

◆ nao_

std::unique_ptr<RadialCollection> toQO::nao_

private

◆ nchi_

int toQO::nchi_ = 0

private

◆ nks_

int toQO::nks_ = 0

private

◆ nks_tot_

int toQO::nks_tot_ = 0

private

◆ nmax_

std::vector<int> toQO::nmax_

private

◆ nphi_

int toQO::nphi_ = 0

private

◆ nprocs_

int toQO::nprocs_ = 1

private

◆ nR_

int toQO::nR_ = 0

private

◆ nR_tot_

int toQO::nR_tot_ = 0

private

◆ ntype_

int toQO::ntype_ = 0

private

◆ orbital_dir_

std::string toQO::orbital_dir_

private

◆ out_dir_

std::string toQO::out_dir_

private

◆ overlap_calculator_

std::unique_ptr<TwoCenterIntegrator> toQO::overlap_calculator_

private

◆ ovlpk_

std::vector<std::complex<double> > toQO::ovlpk_

private

◆ ovlpR_

std::vector<double> toQO::ovlpR_

private

◆ p_ucell_

const UnitCell* toQO::p_ucell_ = nullptr

private

◆ pseudo_dir_

std::string toQO::pseudo_dir_

private

◆ qo_basis_

std::string toQO::qo_basis_ = "hydrogen"

private

◆ qo_thr_

double toQO::qo_thr_ = 1e-10

private

◆ rindex_ao_

std::map<int,std::tuple<int,int,int,int,int> > toQO::rindex_ao_

private

◆ rindex_nao_

std::map<int,std::tuple<int,int,int,int,int> > toQO::rindex_nao_

private

◆ screening_coeffs_

std::vector<double> toQO::screening_coeffs_

private

◆ strategies_

std::vector<std::string> toQO::strategies_

private

◆ supercells_

std::vector<ModuleBase::Vector3<int> > toQO::supercells_

private

◆ symbols_

std::vector<std::string> toQO::symbols_

private

The documentation for this class was generated from the following files:

/home/runner/work/abacus-develop/abacus-develop/source/source_io/to_qo.h
/home/runner/work/abacus-develop/abacus-develop/source/source_io/to_qo_kernel.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_io/to_qo_mpi.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_io/to_qo_structures.cpp

Public Member Functions

Static Public Member Functions

Private Attributes

Constructor & Destructor Documentation

◆ toQO()

◆ ~toQO()

Member Function Documentation

◆ allocate_ovlp()

◆ append_ovlpR_eiRk()

◆ atom_database()

◆ bcast_stdvector_ofvector3double()

◆ bcast_stdvector_ofvector3int()

◆ build_ao()

◆ build_hydrogen()

◆ build_nao()

◆ build_pswfc()

◆ build_szv()

◆ cal_two_center_vector()

◆ calculate()

◆ calculate_ovlpk()

◆ calculate_ovlpR()

◆ charges()

◆ deallocate_ovlp()

◆ eliminate_duplicate_vector3()

◆ initialize()

◆ kvecs_d()

◆ nchi()

◆ nks()

◆ norm2_rij_supercell()

◆ nphi()

◆ nR()

◆ ntype()

◆ orbital_filter_out()

◆ ovlpk() [1/2]

◆ ovlpk() [2/2]

◆ ovlpR() [1/2]

◆ ovlpR() [2/2]

◆ p_ao()

◆ p_nao()

◆ p_ucell()

◆ qo_basis()

◆ radialcollection_indexing()

◆ rcut_to_supercell_index()

◆ read_ovlp()

◆ read_structures()

◆ scan_supercell()

◆ scan_supercell_for_atom()

◆ strategies()

◆ strategy()

◆ supercells()

◆ symbols()

◆ write_ovlp()

◆ write_supercells()

◆ zero_out_ovlps()

Member Data Documentation

◆ ao_

◆ atom_database_

◆ charges_

◆ iks_

◆ index_ao_

◆ index_nao_

◆ iproc_

◆ iRs_

◆ kvecs_d_

◆ na_

◆ nao_

◆ nchi_

◆ nks_

◆ nks_tot_

◆ nmax_

◆ nphi_

◆ nprocs_

◆ nR_

◆ nR_tot_

◆ ntype_

◆ orbital_dir_

◆ out_dir_

◆ overlap_calculator_

◆ ovlpk_

◆ ovlpR_