Coulomb::YkTable

Calculates + stores Hartree Y functions + Angular (w/ look-up), taking advantage of symmetry. More...

#include <YkTable.hpp>

Public Member Functions
	YkTable (const std::vector< DiracSpinor > &a_orbs, const std::vector< DiracSpinor > &b_orbs)
	YkTable (const std::vector< DiracSpinor > &a_orbs)
void	calculate (const std::vector< DiracSpinor > &as, const std::vector< DiracSpinor > &bs)
	Re-calculates all y_ab functions (will over-ride existing ones); NOTE: only calculates for a in as, b in bs.
void	calculate (const std::vector< DiracSpinor > &as)
	Re-calculates all y_ij functions (will over-ride existing ones) [i and j in as].
void	extend_angular (int new_max_2j)
	Extends the Ck and 6J tables up to new maximum 2*j.
const Angular::CkTable &	Ck () const
	Returns a (const ref) to Ck table [see Angular::CkTable].
const Angular::SixJTable &	SixJ () const
	Returns a (const ref) to SixJ table [see Angular::SixJTable].
const std::vector< double > *	get (const int k, const DiracSpinor &Fa, const DiracSpinor &Fb) const
	Returns a pointer to constant vector y^k_ab. If that integral is not stored, returns nullptr.
double	R (const int k, const DiracSpinor &Fa, const DiracSpinor &Fb, const DiracSpinor &Fc, const DiracSpinor &Fd) const
	Calculates Rk using the existing yk integrals. Note: Yk and Ck tables must include all required values, or behaviour not defined.
double	Q (const int k, const DiracSpinor &Fa, const DiracSpinor &Fb, const DiracSpinor &Fc, const DiracSpinor &Fd) const
	Calculates Qk using the existing yk integrals. Note: Yk and Ck tables must include all required values, or behaviour not defined.
double	P (const int k, const DiracSpinor &Fa, const DiracSpinor &Fb, const DiracSpinor &Fc, const DiracSpinor &Fd) const
	Calculates Pk using the existing yk integrals. Note: Yk and Ck tables must include all required values, or behaviour not defined.
double	P2 (const int k, const DiracSpinor &Fa, const DiracSpinor &Fb, const DiracSpinor &Fc, const DiracSpinor &Fd, const std::vector< double > &fk={}) const
double	W (const int k, const DiracSpinor &Fa, const DiracSpinor &Fb, const DiracSpinor &Fc, const DiracSpinor &Fd) const
	Calculates Wk=Qk+Pk using the existing yk integrals. Note: Yk and Ck tables must include all required values, or behaviour not defined.
DiracSpinor	Qkv_bcd (const int k, int kappa, const DiracSpinor &Fb, const DiracSpinor &Fc, const DiracSpinor &Fd) const
	Calculates Q^K(v)_bcd using existing yk integrals. Note: Yk and Ck tables must include all required values, or behaviour not defined.
DiracSpinor	Pkv_bcd (const int k, int kappa, const DiracSpinor &Fb, const DiracSpinor &Fc, const DiracSpinor &Fd, const std::vector< double > &f2k={}) const
	Calculates P^K(v)_bcd using existing yk integrals, including (optional) screening factors. Note: Yk and Ck tables must include all required values, or behaviour not defined.
bool	empty () const
	Checks if table is empty.

Detailed Description

Calculates + stores Hartree Y functions + Angular (w/ look-up), taking advantage of symmetry.

Also stores a Ck and 6J table

Definitions:

\[ y^k_{ij}(r) = \int_0^\infty \frac{r_<^k}{r_>^{k+1}}\rho_{ij}(r')\,{\rm d}r' \]

\[\rho(r) = f_i(r)f_j(r) + g_i(r)g_j(r)\]

with \(r_< = min(r,r')\)

Member Function Documentation

calculate() [1/2]

void Coulomb::YkTable::calculate	(	const std::vector< DiracSpinor > &	as,
		const std::vector< DiracSpinor > &	bs
	)

Re-calculates all y_ab functions (will over-ride existing ones); NOTE: only calculates for a in as, b in bs.

Note: will re-calculate all, so don't use this to 'extend' the table.

calculate() [2/2]

void Coulomb::YkTable::calculate ( const std::vector< DiracSpinor > &  as )

inline

Re-calculates all y_ij functions (will over-ride existing ones) [i and j in as].

extend_angular()

void Coulomb::YkTable::extend_angular

(

int

new_max_2j

)

Extends the Ck and 6J tables up to new maximum 2*j.

Ck()

const Angular::CkTable & Coulomb::YkTable::Ck ( ) const

inline

Returns a (const ref) to Ck table [see Angular::CkTable].

SixJ()

const Angular::SixJTable & Coulomb::YkTable::SixJ ( ) const

inline

Returns a (const ref) to SixJ table [see Angular::SixJTable].

get()

const std::vector< double > * Coulomb::YkTable::get	(	const int	k,
		const DiracSpinor &	Fa,
		const DiracSpinor &	Fb
	)		const

Returns a pointer to constant vector y^k_ab. If that integral is not stored, returns nullptr.

R()

double Coulomb::YkTable::R	(	const int	k,
		const DiracSpinor &	Fa,
		const DiracSpinor &	Fb,
		const DiracSpinor &	Fc,
		const DiracSpinor &	Fd
	)		const

Calculates Rk using the existing yk integrals. Note: Yk and Ck tables must include all required values, or behaviour not defined.

Q()

double Coulomb::YkTable::Q	(	const int	k,
		const DiracSpinor &	Fa,
		const DiracSpinor &	Fb,
		const DiracSpinor &	Fc,
		const DiracSpinor &	Fd
	)		const

Calculates Qk using the existing yk integrals. Note: Yk and Ck tables must include all required values, or behaviour not defined.

P()

double Coulomb::YkTable::P	(	const int	k,
		const DiracSpinor &	Fa,
		const DiracSpinor &	Fb,
		const DiracSpinor &	Fc,
		const DiracSpinor &	Fd
	)		const

Calculates Pk using the existing yk integrals. Note: Yk and Ck tables must include all required values, or behaviour not defined.

W()

double Coulomb::YkTable::W	(	const int	k,
		const DiracSpinor &	Fa,
		const DiracSpinor &	Fb,
		const DiracSpinor &	Fc,
		const DiracSpinor &	Fd
	)		const

Calculates Wk=Qk+Pk using the existing yk integrals. Note: Yk and Ck tables must include all required values, or behaviour not defined.

Qkv_bcd()

DiracSpinor Coulomb::YkTable::Qkv_bcd	(	const int	k,
		int	kappa,
		const DiracSpinor &	Fb,
		const DiracSpinor &	Fc,
		const DiracSpinor &	Fd
	)		const

Calculates Q^K(v)_bcd using existing yk integrals. Note: Yk and Ck tables must include all required values, or behaviour not defined.

Pkv_bcd()

DiracSpinor Coulomb::YkTable::Pkv_bcd	(	const int	k,
		int	kappa,
		const DiracSpinor &	Fb,
		const DiracSpinor &	Fc,
		const DiracSpinor &	Fd,
		const std::vector< double > &	f2k = {}
	)		const

Calculates P^K(v)_bcd using existing yk integrals, including (optional) screening factors. Note: Yk and Ck tables must include all required values, or behaviour not defined.

empty()

bool Coulomb::YkTable::empty ( ) const

inline

Checks if table is empty.

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

• Coulomb/YkTable.hpp
• Coulomb/YkTable.cpp