NumericalBasis Namespace Reference

Functions
std::vector< std::tuple< int, int, int, int > >	indexgen (const std::vector< int > &natom, const std::vector< int > &lmax)
ModuleBase::ComplexArray	cal_overlap_Sq (const char type, const int lmax, const int nbes, const double rcut, const std::vector< std::vector< ModuleBase::Vector3< double > > > &tau_cart, const ModuleBase::Matrix3 &latvec, const std::vector< std::tuple< int, int, int, int > > &mu_index)
	<jy|op|jy> overlap matrix (two-center integration)
std::vector< ModuleBase::Vector3< double > >	neighbor_vec (const ModuleBase::Vector3< double > &d0, const ModuleBase::Matrix3 &latvec, const double r)
	Searching for all relative position vectors for periodic images within a cutoff radius.

Function Documentation

cal_overlap_Sq()

ModuleBase::ComplexArray NumericalBasis::cal_overlap_Sq	(	const char	type,
		const int	lmax,
		const int	nbes,
		const double	rcut,
		const std::vector< std::vector< ModuleBase::Vector3< double > > > &	tau_cart,
		const ModuleBase::Matrix3 &	latvec,
		const std::vector< std::tuple< int, int, int, int > > &	mu_index
	)

<jy|op|jy> overlap matrix (two-center integration)

Parameters

[in]	type	'S' (op = 1) or 'T' (kinetic, op = -\nabla^2)
[in]	lmax	maximum angular momentum
[in]	nbes	number of Bessel functions
[in]	rcut	cutoff radius
[in]	tau_cart	atomic positions (in Bohr)
[in]	latvec	lattice vectors (in Bohr)
[in]	mu_index	composite index

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indexgen()

std::vector< std::tuple< int, int, int, int > > NumericalBasis::indexgen	(	const std::vector< int > &	natom,
		const std::vector< int > &	lmax
	)

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neighbor_vec()

std::vector< ModuleBase::Vector3< double > > NumericalBasis::neighbor_vec	(	const ModuleBase::Vector3< double > &	d0,
		const ModuleBase::Matrix3 &	latvec,
		const double	r
	)

Searching for all relative position vectors for periodic images within a cutoff radius.

Given an initial relative position vector d0 and a searching radius r, this function returns all d such that

 d = d0 + n0*a0 + n1*a1 + n2*a2   and |d| < r

where n0, n1, n2 are integers and a0, a1, a2 are the lattice vectors.

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