#include <gaussian_abfs.h>

Collaboration diagram for Gaussian_Abfs:

Public Member Functions
void	init (const UnitCell &ucell, const int &Lmax, const std::vector< ModuleBase::Vector3< double > > &kvec_c, const ModuleBase::Matrix3 &G, const double &lambda)
	Calculating bare Coulomb integrals in reciprocal space, using Gaussians.

RI::Tensor< std::complex< double > >	get_Vq (const int &lp_max, const int &lq_max, const size_t &ik, const double &chi, const ModuleBase::Vector3< double > &tau, const ModuleBase::realArray &gaunt)

std::array< RI::Tensor< std::complex< double > >, 3 >	get_dVq (const int &lp_max, const int &lq_max, const size_t &ik, const double &chi, const ModuleBase::Vector3< double > &tau, const ModuleBase::realArray &gaunt)

std::vector< std::complex< double > >	get_lattice_sum (const double &tpiba, const size_t &ik, const double &power, const double &exponent, const bool &exclude_Gamma, const int &lmax, const ModuleBase::Vector3< double > &tau)

std::vector< std::array< std::complex< double >, 3 > >	get_d_lattice_sum (const double &tpiba, const size_t &ik, const double &power, const double &exponent, const bool &exclude_Gamma, const int &lmax, const ModuleBase::Vector3< double > &tau)

Numerical_Orbital_Lm	Gauss (const Numerical_Orbital_Lm &orb, const double &lambda)

template<typename Tout , typename Tin >
auto	DPcal_Vq_dVq (const double &omega, const int &lp_max, const int &lq_max, const size_t &ik, const double &chi, const ModuleBase::Vector3< double > &tau, const ModuleBase::realArray &gaunt, const T_func_DPcal_lattice_sum< Tin > &func_DPcal_lattice_sum) -> Tout

template<typename Tresult >
auto	DPcal_lattice_sum (const double &tpiba, const size_t &ik, const double &power, const double &exponent, const bool &exclude_Gamma, const int &lmax, const T_func_DPcal_phase< Tresult > &func_DPcal_phase) -> std::vector< Tresult >

Private Types
template<typename Tresult >
using	T_func_DPcal_phase = std::function< Tresult(const ModuleBase::Vector3< double > &vec)>

template<typename Tresult >
using	T_func_DPcal_lattice_sum = std::function< std::vector< Tresult >(const double &power, const double &exponent, const bool &exclude_Gamma, const int &lmax)>

Private Member Functions
template<typename Tout , typename Tin >
Tout	DPcal_Vq_dVq (const double &omega, const int &lp_max, const int &lq_max, const size_t &ik, const double &chi, const ModuleBase::Vector3< double > &tau, const ModuleBase::realArray &gaunt, const T_func_DPcal_lattice_sum< Tin > &func_DPcal_lattice_sum)

template<typename Tresult >
std::vector< Tresult >	DPcal_lattice_sum (const double &tpiba, const size_t &ik, const double &power, const double &exponent, const bool &exclude_Gamma, const int &lmax, const T_func_DPcal_phase< Tresult > &func_DPcal_phase)

Static Private Member Functions
static double	double_factorial (const int &n)

static std::vector< int >	get_n_supercells (const double &lat0, const ModuleBase::Matrix3 &G, const double &Gmax)

Private Attributes
double	lambda

double	tpiba

double	lat0

double	omega

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

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

std::vector< int >	n_cells

std::vector< std::vector< bool > >	check_gamma

std::vector< ModuleBase::matrix >	ylm

Member Typedef Documentation

◆ T_func_DPcal_lattice_sum

template<typename Tresult >

using Gaussian_Abfs::T_func_DPcal_lattice_sum = std::function<std::vector<Tresult>(const double& power, const double& exponent, const bool& exclude_Gamma, const int& lmax)>

private

◆ T_func_DPcal_phase

template<typename Tresult >

using Gaussian_Abfs::T_func_DPcal_phase = std::function<Tresult(const ModuleBase::Vector3<double>& vec)>

private

Member Function Documentation

◆ double_factorial()

double Gaussian_Abfs::double_factorial ( const int & n )

staticprivate

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◆ DPcal_lattice_sum() [1/2]

template<typename Tresult >

std::vector< Tresult > Gaussian_Abfs::DPcal_lattice_sum	(	const double &	tpiba,
		const size_t &	ik,
		const double &	power,
		const double &	exponent,
		const bool &	exclude_Gamma,
		const int &	lmax,
		const T_func_DPcal_phase< Tresult > &	func_DPcal_phase
	)

private

◆ DPcal_lattice_sum() [2/2]

template<typename Tresult >

auto Gaussian_Abfs::DPcal_lattice_sum	(	const double &	tpiba,
		const size_t &	ik,
		const double &	power,
		const double &	exponent,
		const bool &	exclude_Gamma,
		const int &	lmax,
		const T_func_DPcal_phase< Tresult > &	func_DPcal_phase
	)		-> std::vector<Tresult>

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◆ DPcal_Vq_dVq() [1/2]

template<typename Tout , typename Tin >

Tout Gaussian_Abfs::DPcal_Vq_dVq	(	const double &	omega,
		const int &	lp_max,
		const int &	lq_max,
		const size_t &	ik,
		const double &	chi,
		const ModuleBase::Vector3< double > &	tau,
		const ModuleBase::realArray &	gaunt,
		const T_func_DPcal_lattice_sum< Tin > &	func_DPcal_lattice_sum
	)

private

◆ DPcal_Vq_dVq() [2/2]

template<typename Tout , typename Tin >

auto Gaussian_Abfs::DPcal_Vq_dVq	(	const double &	omega,
		const int &	lp_max,
		const int &	lq_max,
		const size_t &	ik,
		const double &	chi,
		const ModuleBase::Vector3< double > &	tau,
		const ModuleBase::realArray &	gaunt,
		const T_func_DPcal_lattice_sum< Tin > &	func_DPcal_lattice_sum
	)		-> Tout

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◆ Gauss()

Numerical_Orbital_Lm Gaussian_Abfs::Gauss	(	const Numerical_Orbital_Lm &	orb,
		const double &	lambda
	)

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◆ get_d_lattice_sum()

auto Gaussian_Abfs::get_d_lattice_sum	(	const double &	tpiba,
		const size_t &	ik,
		const double &	power,
		const double &	exponent,
		const bool &	exclude_Gamma,
		const int &	lmax,
		const ModuleBase::Vector3< double > &	tau
	)

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◆ get_dVq()

auto Gaussian_Abfs::get_dVq	(	const int &	lp_max,
		const int &	lq_max,
		const size_t &	ik,
		const double &	chi,
		const ModuleBase::Vector3< double > &	tau,
		const ModuleBase::realArray &	gaunt
	)

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◆ get_lattice_sum()

auto Gaussian_Abfs::get_lattice_sum	(	const double &	tpiba,
		const size_t &	ik,
		const double &	power,
		const double &	exponent,
		const bool &	exclude_Gamma,
		const int &	lmax,
		const ModuleBase::Vector3< double > &	tau
	)

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◆ get_n_supercells()

std::vector< int > Gaussian_Abfs::get_n_supercells	(	const double &	lat0,
		const ModuleBase::Matrix3 &	G,
		const double &	Gmax
	)

staticprivate

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◆ get_Vq()

auto Gaussian_Abfs::get_Vq	(	const int &	lp_max,
		const int &	lq_max,
		const size_t &	ik,
		const double &	chi,
		const ModuleBase::Vector3< double > &	tau,
		const ModuleBase::realArray &	gaunt
	)

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◆ init()

void Gaussian_Abfs::init	(	const UnitCell &	ucell,
		const int &	Lmax,
		const std::vector< ModuleBase::Vector3< double > > &	kvec_c,
		const ModuleBase::Matrix3 &	G,
		const double &	lambda
	)

Calculating bare Coulomb integrals in reciprocal space, using Gaussians.

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Member Data Documentation

◆ check_gamma

std::vector<std::vector<bool> > Gaussian_Abfs::check_gamma

private

◆ kvec_c

std::vector<ModuleBase::Vector3<double> > Gaussian_Abfs::kvec_c

private

◆ lambda

double Gaussian_Abfs::lambda

private

◆ lat0

double Gaussian_Abfs::lat0

private

◆ n_cells

std::vector<int> Gaussian_Abfs::n_cells

private

◆ omega

double Gaussian_Abfs::omega

private

◆ qGvecs

std::vector<std::vector<ModuleBase::Vector3<double> > > Gaussian_Abfs::qGvecs

private

◆ tpiba

double Gaussian_Abfs::tpiba

private

◆ ylm

std::vector<ModuleBase::matrix> Gaussian_Abfs::ylm

private

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

/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_ri/gaussian_abfs.h
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_ri/gaussian_abfs.cpp

Public Member Functions

Private Types

Private Member Functions

Static Private Member Functions

Private Attributes

Member Typedef Documentation

◆ T_func_DPcal_lattice_sum

◆ T_func_DPcal_phase

Member Function Documentation

◆ double_factorial()

◆ DPcal_lattice_sum() [1/2]

◆ DPcal_lattice_sum() [2/2]

◆ DPcal_Vq_dVq() [1/2]

◆ DPcal_Vq_dVq() [2/2]

◆ Gauss()

◆ get_d_lattice_sum()

◆ get_dVq()

◆ get_lattice_sum()

◆ get_n_supercells()

◆ get_Vq()

◆ init()

Member Data Documentation

◆ check_gamma

◆ kvec_c

◆ lambda

◆ lat0

◆ n_cells

◆ omega

◆ qGvecs

◆ tpiba

◆ ylm