#include <radial.h>

Public Member Functions
	RadialIntegrals (Bspline const &bspline)

void	setupOneElectronIntegrals ()

void	setupTwoElectronIntegrals (Parallel const &par, CommandLine const &cmd, Array< bool > const &lambdas)

Complex	computeD_iknot (int i, int j, int iknot) const

Complex	computeD (int i, int j, int maxknot=-1) const

Complex	computeM_iknot (int a, int i, int j, int iknot, Complex R) const

Complex	computeM (int a, int i, int j, int maxknot=0) const

cArray	computeMi (int a, int iknotmax=0) const

rArray	computeScale (int a, int iknotmax=0) const

void	M_integrand (int n, Complex in, Complex out, int i, int j, int a, int iknot, int iknotmax, double &logscale) const

Complex	computeR (int lambda, int i, int j, int k, int l, cArray const &Mtr_L, cArray const &Mtr_mLm1) const

Complex	computeRdiag (int L, int a, int b, int c, int d, int iknot, int iknotmax) const

Complex	computeRtri (int L, int k, int l, int m, int n, int iknot, int iknotmax) const

void	R_inner_integrand (int n, Complex in, Complex out, int i, int j, int L, int iknot, int iknotmax, Complex x) const

void	R_outer_integrand (int n, Complex in, Complex out, int i, int j, int k, int l, int L, int iknot, int iknotmax) const

void	allSymmetries (int i, int j, int k, int l, Complex Rijkl_tr, NumberArray< long > &R_tr_i, NumberArray< long > &R_tr_j, NumberArray< Complex > &R_tr_v) const

template<class Functor >
cArray	overlapP (int n, int l, Functor weightf) const

template<class Functor >
cArray	overlapj (int maxell, const rArrayView vk, Functor weightf) const
	Compute j-overlaps. More...

Bspline const &	bspline () const

SymDiaMatrix const &	D () const

SymDiaMatrix const &	S () const

SymDiaMatrix const &	Mm1 () const

SymDiaMatrix const &	Mm1_tr () const

SymDiaMatrix const &	Mm2 () const

SymDiaMatrix const &	R_tr_dia (unsigned i) const

size_t	maxlambda () const

Constructor & Destructor Documentation

RadialIntegrals::RadialIntegrals ( Bspline const & bspline )

inline

Member Function Documentation

void RadialIntegrals::allSymmetries	(	int	i,
		int	j,
		int	k,
		int	l,
		Complex	Rijkl_tr,
		NumberArray< long > &	R_tr_i,
		NumberArray< long > &	R_tr_j,
		NumberArray< Complex > &	R_tr_v
	)		const

Bspline const& RadialIntegrals::bspline ( ) const

inline

Complex RadialIntegrals::computeD	(	int	i,
		int	j,
		int	maxknot = `-1`
	)		const

Compute derivative overlap for B-splines \( B_i \) and \( B_j \).

Parameters

i	B-spline index.
j	B-spline index.
maxknot	Right-most knot of any integration.

Complex RadialIntegrals::computeD_iknot	(	int	i,
		int	j,
		int	iknot
	)		const

Compute derivative overlap of B-splines \( B_i \) and \( B_j \) over the knot "iknot", using Gauss-Legendre integration.

Parameters

i	B-spline index.
j	B-spline index.
iknot	Interval index.

Complex RadialIntegrals::computeM	(	int	a,
		int	i,
		int	j,
		int	maxknot = `0`
	)		const

Compute integral moment of coordinate power between the B-splines \( B_i \) and \( B_j \)

Parameters

a	Exponent.
i	B-spline index.
j	B-spline index.
maxknot	Right-most knot of any integration.

Complex RadialIntegrals::computeM_iknot	(	int	a,
		int	i,
		int	j,
		int	iknot,
		Complex	R
	)		const

Compute integral moment of coordinate power between the B-splines \( B_i \) and \( B_j \) over the knot "iknot", using Gauss-Legendre integration.

Parameters

a	Exponent.
i	B-spline index.
j	B-spline index.
iknot	Interval index.
R	Potential truncation point.

cArray RadialIntegrals::computeMi	(	int	a,
		int	iknotmax = `0`
	)		const

Compute logarithms of integral moment of degree "a" for every B-spline pair and every interknot sub-interval. Store in 1-D array of shape

* [ Nspline × Nspline × Nintval ]

*

Parameters

a	Moment degree.
iknotmax	Index of knot that terminates the integration range.

Complex RadialIntegrals::computeR	(	int	lambda,
		int	i,
		int	j,
		int	k,
		int	l,
		cArray const &	Mtr_L,
		cArray const &	Mtr_mLm1
	)		const

Compute the two-electron (Slater-type) four-B-spline integral.

Parameters

lambda	Multipole degree.
i	First (x-dependent) B-spline index.
j	Second (y-dependent) B-spline index.
k	Third (x-dependent) B-spline index.
l	Fourth (y-dependent) B-spline index.
Mtr_L	Logarithms of R₀-truncated partial moments.
Mtr_mLm1	Logarithms of R₀-truncated partial moments.

Given the R-type integral symmetry, following calls will produce identical results:

* computeR(lambda, i, j, k, l);
* computeR(lambda, j, i, l, k);
* computeR(lambda, k, j, i, l);
* computeR(lambda, i, l, k, j);
* computeR(lambda, k, l, i, j);
* 

Returns: Value of Rtr.

Complex RadialIntegrals::computeRdiag	(	int	L,
		int	a,
		int	b,
		int	c,
		int	d,
		int	iknot,
		int	iknotmax
	)		const

Diagonal part of Slater integral

Complex RadialIntegrals::computeRtri	(	int	L,
		int	k,
		int	l,
		int	m,
		int	n,
		int	iknot,
		int	iknotmax
	)		const

Triangle integral

rArray RadialIntegrals::computeScale	(	int	a,
		int	iknotmax = `0`
	)		const

SymDiaMatrix const& RadialIntegrals::D ( ) const

inline

void RadialIntegrals::M_integrand	(	int	n,
		Complex *	in,
		Complex *	out,
		int	i,
		int	j,
		int	a,
		int	iknot,
		int	iknotmax,
		double &	logscale
	)		const

size_t RadialIntegrals::maxlambda ( ) const

inline

SymDiaMatrix const& RadialIntegrals::Mm1 ( ) const

inline

SymDiaMatrix const& RadialIntegrals::Mm1_tr ( ) const

inline

SymDiaMatrix const& RadialIntegrals::Mm2 ( ) const

inline

template<class Functor >

cArray RadialIntegrals::overlapj	(	int	maxell,
		const rArrayView	vk,
		Functor	weightf
	)		const

inline

Compute B-spline overlap integrals for Riccati-Bessel function.

Parameters

maxell	Maximal degree of the Riccati-Bessel function.
vk	Array containing linear momenta.
weightf	Weight function to multiply every value of the Bessel function. It is expected to have the "double operator() (Complex z)" interface, where the sent value is the complex coordinate.

Returns: Array of shape [vk.size() × (maxell + 1) × Nspline] in column-major format.

template<class Functor >

cArray RadialIntegrals::overlapP	(	int	n,
		int	l,
		Functor	weightf
	)		const

inline

Compute P-overlaps Compute overlap vector of B-splines vs. hydrogen Pnl function.

Parameters

n	Principal quantum number.
l	Orbital quantum number.
weightf	Weight function to multiply every value of the hydrogenic function. It is expected to have the "double operator() (Complex z)" interface, where the sent value is the complex coordinate.

void RadialIntegrals::R_inner_integrand	(	int	n,
		Complex *	in,
		Complex *	out,
		int	i,
		int	j,
		int	L,
		int	iknot,
		int	iknotmax,
		Complex	x
	)		const

void RadialIntegrals::R_outer_integrand	(	int	n,
		Complex *	in,
		Complex *	out,
		int	i,
		int	j,
		int	k,
		int	l,
		int	L,
		int	iknot,
		int	iknotmax
	)		const

SymDiaMatrix const& RadialIntegrals::R_tr_dia ( unsigned i ) const

inline

SymDiaMatrix const& RadialIntegrals::S ( ) const

inline

void RadialIntegrals::setupOneElectronIntegrals ( )

void RadialIntegrals::setupTwoElectronIntegrals	(	Parallel const &	par,
		CommandLine const &	cmd,
		Array< bool > const &	lambdas
	)

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

Public Member Functions

Constructor & Destructor Documentation

Member Function Documentation