ContinuumOrbitals

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Class stores set of continuum orbitals, and solves using Hartree-Fock method.

#include <ContinuumOrbitals.hpp>

Public Member Functions
	ContinuumOrbitals (const Wavefunction &wf)
	Takes existing Wavefunction object to construct.
	ContinuumOrbitals (const HF::HartreeFock *hf)
	Construct with Hartree-Fock pointer.
ContinuumOrbitals &	operator= (const ContinuumOrbitals &)=default
	ContinuumOrbitals (const ContinuumOrbitals &)=default
int	solveContinuumHF (double ec, int min_l, int max_l, const DiracSpinor *psi=nullptr, bool force_rescale=false, bool subtract_self=true, bool force_orthog=true, bool average_tail=false)
	Solves continuum states with energy ec between min/max l. average_tail: fill the (zeroed) unresolved high-r tail with a local average (see DiracODE::averageTail).
int	solveContinuumZeff (double ec, int min_l, int max_l, double Z_eff, const DiracSpinor *Fi, bool force_orthog, bool average_tail=false)
	Solves cntm states using simple H-like potential eith effective charge (Z_eff). Usually, Zeff = sqrt{2 * I_{njl}} * n.
int	solveContinuumZeffAnalytic (double ec, int min_l, int max_l, double Z_eff, const DiracSpinor *Fi, bool force_orthog)
	As solveContinuumZeff, but uses exact analytic Dirac-Coulomb functions rather than solving the ODE numerically. Relativistic case requires FLINT (see DiracContinuum::available).
double	check_orthog (bool print=true) const
	Checks orthogonality between cntm and core orbitals, returns worst eps.
void	clear ()
	Resets (deletes) all orbitals.

Public Attributes
std::vector< DiracSpinor >	orbitals {}

Constructor & Destructor Documentation

ContinuumOrbitals() [1/2]

ContinuumOrbitals::ContinuumOrbitals

(

const Wavefunction &

wf

)

Takes existing Wavefunction object to construct.

ContinuumOrbitals() [2/2]

ContinuumOrbitals::ContinuumOrbitals

(

const HF::HartreeFock *

hf

)

Construct with Hartree-Fock pointer.

Member Function Documentation

solveContinuumHF()

int ContinuumOrbitals::solveContinuumHF	(	double	ec,
		int	min_l,
		int	max_l,
		const DiracSpinor *	psi = nullptr,
		bool	force_rescale = false,
		bool	subtract_self = true,
		bool	force_orthog = true,
		bool	average_tail = false
	)

Solves continuum states with energy ec between min/max l. average_tail: fill the (zeroed) unresolved high-r tail with a local average (see DiracODE::averageTail).

solveContinuumZeff()

int ContinuumOrbitals::solveContinuumZeff	(	double	ec,
		int	min_l,
		int	max_l,
		double	Z_eff,
		const DiracSpinor *	Fi,
		bool	force_orthog,
		bool	average_tail = false
	)

Solves cntm states using simple H-like potential eith effective charge (Z_eff). Usually, Zeff = sqrt{2 * I_{njl}} * n.

solveContinuumZeffAnalytic()

int ContinuumOrbitals::solveContinuumZeffAnalytic	(	double	ec,
		int	min_l,
		int	max_l,
		double	Z_eff,
		const DiracSpinor *	Fi,
		bool	force_orthog
	)

As solveContinuumZeff, but uses exact analytic Dirac-Coulomb functions rather than solving the ODE numerically. Relativistic case requires FLINT (see DiracContinuum::available).

check_orthog()

double ContinuumOrbitals::check_orthog

(

bool

print = true

)

const

Checks orthogonality between cntm and core orbitals, returns worst eps.

clear()

void ContinuumOrbitals::clear

(

)

Resets (deletes) all orbitals.

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

• Wavefunction/ContinuumOrbitals.hpp
• Wavefunction/ContinuumOrbitals.cpp