Singular_Value Namespace Reference

Typedefs
using	T_cal_fq_type = std::function< double(const ModuleBase::Vector3< double > &gk)>
	Calculating correction of Coulomb singularity.
using	T_cal_fq_type_no = std::function< double()>

Functions
double	sum_for_solve_chi (const std::vector< ModuleBase::Vector3< double > > &kvec_c, const T_cal_fq_type &func_cal_fq, const double &fq_int)
double	solve_chi (const ModuleBase::Matrix3 &G, const std::vector< ModuleBase::Vector3< double > > &kvec_c, const T_cal_fq_type &func_cal_fq, const std::array< int, 3 > &nq_arr, const int &niter, const double &eps, const int &a_rate)
double	solve_chi (const std::vector< ModuleBase::Vector3< double > > &kvec_c, const T_cal_fq_type &func_cal_fq, const double &fq_int)
double	solve_chi (const int &nks, const T_cal_fq_type_no &func_cal_fq, const double &fq_int)
double	fq_carrier (const double &tpiba, const ModuleBase::Vector3< double > &qvec, const int &qdiv, std::vector< ModuleBase::Vector3< double > > &avec, std::vector< ModuleBase::Vector3< double > > &bvec)
double	cal_carrier (const UnitCell &ucell, const std::vector< ModuleBase::Vector3< double > > &kvec_c, const int &qdiv, const double &qdense, const int &niter, const double &eps, const int &a_rate)
double	fq_massidda (const double &tpiba, Gaussian_Abfs &gaussian_abfs, const int &qdiv, const double &lambda, const int &lmax)
double	cal_massidda (const UnitCell &ucell, const std::array< int, 3 > &nmp, const int &qdiv, const double &start_lambda, const int &niter, const double &eps)
double	Iter_Integral (const ModuleBase::Matrix3 &G, const T_cal_fq_type &func_cal_fq, const std::array< int, 3 > &nq_arr, const int &niter, const double &eps, const int &a_rate)

Typedef Documentation

T_cal_fq_type

using Singular_Value::T_cal_fq_type = typedef std::function<double(const ModuleBase::Vector3<double>& gk)>

Calculating correction of Coulomb singularity.

carrier, // Phys. Rev. B, 75:205126, May 2007. massidda, // Phys. Rev. B 48, 5058. August 1993.

T_cal_fq_type_no

using Singular_Value::T_cal_fq_type_no = typedef std::function<double()>

Function Documentation

cal_carrier()

double Singular_Value::cal_carrier	(	const UnitCell &	ucell,
		const std::vector< ModuleBase::Vector3< double > > &	kvec_c,
		const int &	qdiv,
		const double &	qdense,
		const int &	niter,
		const double &	eps,
		const int &	a_rate
	)

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cal_massidda()

double Singular_Value::cal_massidda	(	const UnitCell &	ucell,
		const std::array< int, 3 > &	nmp,
		const int &	qdiv,
		const double &	start_lambda,
		const int &	niter,
		const double &	eps
	)

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fq_carrier()

double Singular_Value::fq_carrier	(	const double &	tpiba,
		const ModuleBase::Vector3< double > &	qvec,
		const int &	qdiv,
		std::vector< ModuleBase::Vector3< double > > &	avec,
		std::vector< ModuleBase::Vector3< double > > &	bvec
	)

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fq_massidda()

double Singular_Value::fq_massidda	(	const double &	tpiba,
		Gaussian_Abfs &	gaussian_abfs,
		const int &	qdiv,
		const double &	lambda,
		const int &	lmax
	)

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Iter_Integral()

double Singular_Value::Iter_Integral	(	const ModuleBase::Matrix3 &	G,
		const T_cal_fq_type &	func_cal_fq,
		const std::array< int, 3 > &	nq_arr,
		const int &	niter,
		const double &	eps,
		const int &	a_rate
	)

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solve_chi() [1/3]

double Singular_Value::solve_chi	(	const int &	nks,
		const T_cal_fq_type_no &	func_cal_fq,
		const double &	fq_int
	)

solve_chi() [2/3]

double Singular_Value::solve_chi	(	const ModuleBase::Matrix3 &	G,
		const std::vector< ModuleBase::Vector3< double > > &	kvec_c,
		const T_cal_fq_type &	func_cal_fq,
		const std::array< int, 3 > &	nq_arr,
		const int &	niter,
		const double &	eps,
		const int &	a_rate
	)

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solve_chi() [3/3]

double Singular_Value::solve_chi	(	const std::vector< ModuleBase::Vector3< double > > &	kvec_c,
		const T_cal_fq_type &	func_cal_fq,
		const double &	fq_int
	)

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sum_for_solve_chi()

double Singular_Value::sum_for_solve_chi	(	const std::vector< ModuleBase::Vector3< double > > &	kvec_c,
		const T_cal_fq_type &	func_cal_fq,
		const double &	fq_int
	)

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