SplineBasis::Parameters

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Input parameters for B-spline basis construction (see form_basis).

#include <BSplineBasis.hpp>

Public Member Functions
	Parameters ()
	Default: all parameters empty/zero.
	Parameters (const std::string &states, std::size_t n, std::size_t k, std::vector< double > r0, double rmax, const std::string &positron="", SplineType itype=SplineType::Derevianko, bool in_orthogonalise=false, bool in_verbose=true)
	Sets each parameter directly (see form_basis); empty r0: default_r0.
	Parameters (IO::InputBlock input)
	Reads parameters from an input block.

Public Attributes
std::string	states {}
	Electron states to keep, e.g., "25spd10f".
std::size_t	n {}
	Number of splines (n), and order of the B-splines (k)
std::size_t	k {}
std::vector< double >	r0 {}
	First internal knot for each l (last entry for higher l); empty: default.
double	rmax {}
	Last knot (rmax)
std::string	positron {}
	Negative-energy states to keep, e.g., "9spdf" (empty: none)
SplineType	type {SplineType::Derevianko}
	B-spline construction method.
bool	orthogonalise {false}
	Force orthogonal to core (spectrum: to valence); done by Wavefunction.
bool	verbose {true}
	Print construction details to screen.

Constructor & Destructor Documentation

Parameters() [1/3]

SplineBasis::Parameters::Parameters ( )

inline

Default: all parameters empty/zero.

Parameters() [2/3]

SplineBasis::Parameters::Parameters	(	const std::string &	states,
		std::size_t	n,
		std::size_t	k,
		std::vector< double >	r0,
		double	rmax,
		const std::string &	positron = "",
		SplineType	itype = SplineType::Derevianko,
		bool	in_orthogonalise = false,
		bool	in_verbose = true
	)

Sets each parameter directly (see form_basis); empty r0: default_r0.

Parameters() [3/3]

SplineBasis::Parameters::Parameters

(

IO::InputBlock

input

)

Reads parameters from an input block.

Input keys [defaults]: states [""], number (n) [30], order (k) [7], r0 [default_r0(type); comma-separated list, one for each l], rmax [40.0], positron [""], type [Derevianko], orthogonalise [false], verbose [true].

Member Data Documentation

states

std::string SplineBasis::Parameters::states {}

Electron states to keep, e.g., "25spd10f".

n

std::size_t SplineBasis::Parameters::n {}

Number of splines (n), and order of the B-splines (k)

r0

std::vector<double> SplineBasis::Parameters::r0 {}

First internal knot for each l (last entry for higher l); empty: default.

rmax

double SplineBasis::Parameters::rmax {}

Last knot (rmax)

positron

std::string SplineBasis::Parameters::positron {}

Negative-energy states to keep, e.g., "9spdf" (empty: none)

type

SplineType SplineBasis::Parameters::type {SplineType::Derevianko}

B-spline construction method.

orthogonalise

bool SplineBasis::Parameters::orthogonalise {false}

Force orthogonal to core (spectrum: to valence); done by Wavefunction.

verbose

bool SplineBasis::Parameters::verbose {true}

Print construction details to screen.

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

• Wavefunction/BSplineBasis.hpp
• Wavefunction/BSplineBasis.cpp