Coulomb::CoulombTable< S >

Base (pure virtual) class to store Coulomb integrals, and similar. 3 derived classes, which account for symmetry. More...

#include <QkTable.hpp>

Public Member Functions
void	fill (const std::vector< DiracSpinor > &basis, const YkTable &yk, int k_cut=-1, bool print=true)
	Takes a constructed YkTable, and fills Coulomb table with all possible non-zero Qk Coulomb integrals, accounting for symmetry (only allowed for QkTable), up to maximum k, k_cut (set k_cut to <=0 to use all k)
void	fill_if (const std::vector< DiracSpinor > &basis, const YkTable &yk, const SelectionRules &SelectionFunction, int k_cut=-1, bool print=true)
	Takes a constructed YkTable, and fills Coulomb table with all possible non-zero Qk Coulomb integrals that are allowed by the SelectionFunction, accounting for symmetry (only allowed for QkTable), up to maximum k, k_cut (set k_cut to <=0 to use all k)
void	fill (const std::vector< DiracSpinor > &basis, const CoulombFunction &Fk, const SelectionRules &Fk_SR, int k_cut=-1, bool print=true)
auto	operator-> ()
	Gives arrow access to all underlying vector<unordered_map> functions.
void	summary () const
	For testing: prints details of coulomb integrals stored.
std::size_t	count () const
	Returns number of stored integrals.
void	add (int k, const DiracSpinor &a, const DiracSpinor &b, const DiracSpinor &c, const DiracSpinor &d, Real value)
	adds a new value. Note: does nothing if {k,a,b,c,d} already exists
void	add (int k, nkIndex a, nkIndex b, nkIndex c, nkIndex d, Real value)
	adds a new value. Note: does nothing if {k,a,b,c,d} already exists
void	add (int k, nk4Index index, Real value)
	adds a new value. Note: does nothing if {k,a,b,c,d} already exists
void	update (int k, const DiracSpinor &a, const DiracSpinor &b, const DiracSpinor &c, const DiracSpinor &d, Real value)
	Updates value in table. If not present, adds new value.
void	update (int k, nkIndex a, nkIndex b, nkIndex c, nkIndex d, Real value)
	Updates value in table. If not present, adds new value.
void	update (int k, nk4Index index, Real value)
	Updates value in table. If not present, adds new value.
bool	contains (int k, const DiracSpinor &a, const DiracSpinor &b, const DiracSpinor &c, const DiracSpinor &d) const
	Checks if given {k,a,b,c,d} is in the table.
bool	contains (int k, nkIndex a, nkIndex b, nkIndex c, nkIndex d) const
	Checks if given {k,a,b,c,d} is in the table.
bool	contains (int k, nk4Index index) const
	Checks if given {k,a,b,c,d} is in the table.
bool	emptyQ () const
	Returns true if table is empty.
Real	Q (int k, const DiracSpinor &a, const DiracSpinor &b, const DiracSpinor &c, const DiracSpinor &d) const
	Retrieve a stored Q. If not present, returns 0. (Returns exactly as stored in table.)
Real	Q (int k, nkIndex a, nkIndex b, nkIndex c, nkIndex d) const
	Retrieve a stored Q. If not present, returns 0. (Returns exactly as stored in table.)
Real	Q (int k, nk4Index index) const
	Retrieve a stored Q. If not present, returns 0. (Returns exactly as stored in table.)
Real	R (int k, const DiracSpinor &a, const DiracSpinor &b, const DiracSpinor &c, const DiracSpinor &d) const
	Returns 'R', defined via: R := Q / (angular_coef)
Real	R (int k, nkIndex a, nkIndex b, nkIndex c, nkIndex d) const
	Returns 'R', defined via: R := Q / (angular_coef)
Real	P (int k, const DiracSpinor &a, const DiracSpinor &b, const DiracSpinor &c, const DiracSpinor &d, const Angular::SixJTable *const sj=nullptr) const
	'Exchange-only', defined via W = Q + P. Optionally, takes pointer to 6J table (faster eval of 6J symbols)
Real	P (int k, nkIndex a, nkIndex b, nkIndex c, nkIndex d, const Angular::SixJTable *const sj=nullptr) const
	'Exchange-only', defined via W = Q + P. Optionally, takes pointer to 6J table (faster eval of 6J symbols)
Real	P2 (int k, const DiracSpinor &a, const DiracSpinor &b, const DiracSpinor &c, const DiracSpinor &d, const Angular::SixJTable &sj, const std::vector< double > &fk) const
	'Exchange-only', defined via W = Q + P. Optionally, takes pointer to 6J table (faster eval of 6J symbols) - with screening
Real	W (int k, const DiracSpinor &a, const DiracSpinor &b, const DiracSpinor &c, const DiracSpinor &d, const Angular::SixJTable *const sj=nullptr) const
	W^k_abcd = Q^k_abcd + \sum_l [k] 6j * Q^l_abdc. Optionally, takes pointer to 6J table (faster eval of 6J symbols)
Real	W (int k, nkIndex a, nkIndex b, nkIndex c, nkIndex d, const Angular::SixJTable *const sj=nullptr) const
	W^k_abcd = Q^k_abcd + \sum_l [k] 6j * Q^l_abdc. Optionally, takes pointer to 6J table (faster eval of 6J symbols)
Real	g (const DiracSpinor &a, const DiracSpinor &b, const DiracSpinor &c, const DiracSpinor &d, int tma, int tmb, int tmc, int tmd) const
	Returns 'g_abcd'.
nk4Index	NormalOrder (const DiracSpinor &a, const DiracSpinor &b, const DiracSpinor &c, const DiracSpinor &d) const
	Creates single 'nk4Index' corresponding to 'NormalOrder' symmetry of {a,b,c,d}.
nk4Index	NormalOrder (nkIndex a, nkIndex b, nkIndex c, nkIndex d) const
	Creates single 'nk4Index' corresponding to 'NormalOrder' symmetry of {a,b,c,d}.
bool	is_NormalOrdered (nkIndex a, nkIndex b, nkIndex c, nkIndex d) const
	Checks if set {a,b,c,d} are already in NormalOrder.
bool	is_NormalOrdered (const DiracSpinor &a, const DiracSpinor &b, const DiracSpinor &c, const DiracSpinor &d) const
	Checks if set {a,b,c,d} are already in NormalOrder.
void	write (const std::string &fname) const
	Writes coulomb integrals to disk.
bool	read (const std::string &fname)
	Reads coulomb integrals to disk. Returns false if none read in.
double *	get (int k, nk4Index index)
	Directly gets one of the stored elements, given normal-ordered nk4Index.
nk4Index	CurrentOrder (const DiracSpinor &a, const DiracSpinor &b, const DiracSpinor &c, const DiracSpinor &d) const
	Creates single 'nk4Index', WITHOUT accounting for 'NormalOrder'. Can be used to check if {a,b,c,d} are already in 'NormalOrder'.
nk4Index	CurrentOrder (nkIndex a, nkIndex b, nkIndex c, nkIndex d) const
	Creates single 'nk4Index', WITHOUT accounting for 'NormalOrder'. Can be used to check if {a,b,c,d} are already in 'NormalOrder'.
std::array< nkIndex, 4 >	UnFormIndex (const nk4Index &index) const
	Breaks nk4Index back into {ia,ib,ic,id}. Not used.

Static Public Member Functions
static nk4Index	FormIndex (nkIndex a, nkIndex b, nkIndex c, nkIndex d)
	Converts given set of nkIndex's (in any order) to nk4Index.

Detailed Description

template<Symmetry S>
class Coulomb::CoulombTable< S >

Base (pure virtual) class to store Coulomb integrals, and similar. 3 derived classes, which account for symmetry.

Mostly, a wrapper for std::unordered_map. Stores data in a std::vector of maps, each element (map) for each k (multipolarity). The symmetry is taken into account by defining a "Normal Ordering" of set of orbitals {a,b,c,d}. How this is defined depends on the specific symmetry in question. Qk symmetry: {abcd} = cbad = adcb = cdab = badc = bcda = dabc = dcba. Normal ordering: i = min(a,b,c,d) is first index. Two options (second and fourth may be swapped): choose 2nd to be smallest Wk symmetry (same as g): {abcd} = badc = cdab = dcba Lk symmetry: {abcd} = badc

Member Function Documentation

fill()

template<Symmetry S>

void Coulomb::CoulombTable< S >::fill	(	const std::vector< DiracSpinor > &	basis,
		const YkTable &	yk,
		int	k_cut = -1,
		bool	print = true
	)

Takes a constructed YkTable, and fills Coulomb table with all possible non-zero Qk Coulomb integrals, accounting for symmetry (only allowed for QkTable), up to maximum k, k_cut (set k_cut to <=0 to use all k)

fill_if()

template<Symmetry S>

void Coulomb::CoulombTable< S >::fill_if	(	const std::vector< DiracSpinor > &	basis,
		const YkTable &	yk,
		const SelectionRules &	SelectionFunction,
		int	k_cut = -1,
		bool	print = true
	)

Takes a constructed YkTable, and fills Coulomb table with all possible non-zero Qk Coulomb integrals that are allowed by the SelectionFunction, accounting for symmetry (only allowed for QkTable), up to maximum k, k_cut (set k_cut to <=0 to use all k)

operator->()

template<Symmetry S>

auto Coulomb::CoulombTable< S >::operator-> ( )

inline

Gives arrow access to all underlying vector<unordered_map> functions.

summary()

template<Symmetry S>

void Coulomb::CoulombTable< S >::summary

(

)

const

For testing: prints details of coulomb integrals stored.

count()

template<Symmetry S>

std::size_t Coulomb::CoulombTable< S >::count

(

)

const

Returns number of stored integrals.

add() [1/3]

template<Symmetry S>

void Coulomb::CoulombTable< S >::add	(	int	k,
		const DiracSpinor &	a,
		const DiracSpinor &	b,
		const DiracSpinor &	c,
		const DiracSpinor &	d,
		Real	value
	)

adds a new value. Note: does nothing if {k,a,b,c,d} already exists

add() [2/3]

template<Symmetry S>

void Coulomb::CoulombTable< S >::add	(	int	k,
		nkIndex	a,
		nkIndex	b,
		nkIndex	c,
		nkIndex	d,
		Real	value
	)

adds a new value. Note: does nothing if {k,a,b,c,d} already exists

add() [3/3]

template<Symmetry S>

void Coulomb::CoulombTable< S >::add	(	int	k,
		nk4Index	index,
		Real	value
	)

adds a new value. Note: does nothing if {k,a,b,c,d} already exists

update() [1/3]

template<Symmetry S>

void Coulomb::CoulombTable< S >::update	(	int	k,
		const DiracSpinor &	a,
		const DiracSpinor &	b,
		const DiracSpinor &	c,
		const DiracSpinor &	d,
		Real	value
	)

Updates value in table. If not present, adds new value.

update() [2/3]

template<Symmetry S>

void Coulomb::CoulombTable< S >::update	(	int	k,
		nkIndex	a,
		nkIndex	b,
		nkIndex	c,
		nkIndex	d,
		Real	value
	)

Updates value in table. If not present, adds new value.

update() [3/3]

template<Symmetry S>

void Coulomb::CoulombTable< S >::update	(	int	k,
		nk4Index	index,
		Real	value
	)

Updates value in table. If not present, adds new value.

contains() [1/3]

template<Symmetry S>

bool Coulomb::CoulombTable< S >::contains	(	int	k,
		const DiracSpinor &	a,
		const DiracSpinor &	b,
		const DiracSpinor &	c,
		const DiracSpinor &	d
	)		const

Checks if given {k,a,b,c,d} is in the table.

contains() [2/3]

template<Symmetry S>

bool Coulomb::CoulombTable< S >::contains	(	int	k,
		nkIndex	a,
		nkIndex	b,
		nkIndex	c,
		nkIndex	d
	)		const

Checks if given {k,a,b,c,d} is in the table.

contains() [3/3]

template<Symmetry S>

bool Coulomb::CoulombTable< S >::contains	(	int	k,
		nk4Index	index
	)		const

Checks if given {k,a,b,c,d} is in the table.

emptyQ()

template<Symmetry S>

bool Coulomb::CoulombTable< S >::emptyQ ( ) const

inline

Returns true if table is empty.

Q() [1/3]

template<Symmetry S>

double Coulomb::CoulombTable< S >::Q	(	int	k,
		const DiracSpinor &	a,
		const DiracSpinor &	b,
		const DiracSpinor &	c,
		const DiracSpinor &	d
	)		const

Retrieve a stored Q. If not present, returns 0. (Returns exactly as stored in table.)

Q() [2/3]

template<Symmetry S>

double Coulomb::CoulombTable< S >::Q	(	int	k,
		nkIndex	a,
		nkIndex	b,
		nkIndex	c,
		nkIndex	d
	)		const

Retrieve a stored Q. If not present, returns 0. (Returns exactly as stored in table.)

Q() [3/3]

template<Symmetry S>

double Coulomb::CoulombTable< S >::Q	(	int	k,
		nk4Index	index
	)		const

Retrieve a stored Q. If not present, returns 0. (Returns exactly as stored in table.)

R() [1/2]

template<Symmetry S>

double Coulomb::CoulombTable< S >::R	(	int	k,
		const DiracSpinor &	a,
		const DiracSpinor &	b,
		const DiracSpinor &	c,
		const DiracSpinor &	d
	)		const

Returns 'R', defined via: R := Q / (angular_coef)

R() [2/2]

template<Symmetry S>

double Coulomb::CoulombTable< S >::R	(	int	k,
		nkIndex	a,
		nkIndex	b,
		nkIndex	c,
		nkIndex	d
	)		const

Returns 'R', defined via: R := Q / (angular_coef)

P() [1/2]

template<Symmetry S>

double Coulomb::CoulombTable< S >::P	(	int	k,
		const DiracSpinor &	a,
		const DiracSpinor &	b,
		const DiracSpinor &	c,
		const DiracSpinor &	d,
		const Angular::SixJTable *const	sj = nullptr
	)		const

'Exchange-only', defined via W = Q + P. Optionally, takes pointer to 6J table (faster eval of 6J symbols)

P() [2/2]

template<Symmetry S>

double Coulomb::CoulombTable< S >::P	(	int	k,
		nkIndex	a,
		nkIndex	b,
		nkIndex	c,
		nkIndex	d,
		const Angular::SixJTable *const	sj = nullptr
	)		const

'Exchange-only', defined via W = Q + P. Optionally, takes pointer to 6J table (faster eval of 6J symbols)

P2()

template<Symmetry S>

double Coulomb::CoulombTable< S >::P2	(	int	k,
		const DiracSpinor &	a,
		const DiracSpinor &	b,
		const DiracSpinor &	c,
		const DiracSpinor &	d,
		const Angular::SixJTable &	sj,
		const std::vector< double > &	fk
	)		const

'Exchange-only', defined via W = Q + P. Optionally, takes pointer to 6J table (faster eval of 6J symbols) - with screening

W() [1/2]

template<Symmetry S>

double Coulomb::CoulombTable< S >::W	(	int	k,
		const DiracSpinor &	a,
		const DiracSpinor &	b,
		const DiracSpinor &	c,
		const DiracSpinor &	d,
		const Angular::SixJTable *const	sj = nullptr
	)		const

W^k_abcd = Q^k_abcd + \sum_l [k] 6j * Q^l_abdc. Optionally, takes pointer to 6J table (faster eval of 6J symbols)

W() [2/2]

template<Symmetry S>

double Coulomb::CoulombTable< S >::W	(	int	k,
		nkIndex	a,
		nkIndex	b,
		nkIndex	c,
		nkIndex	d,
		const Angular::SixJTable *const	sj = nullptr
	)		const

W^k_abcd = Q^k_abcd + \sum_l [k] 6j * Q^l_abdc. Optionally, takes pointer to 6J table (faster eval of 6J symbols)

g()

template<Symmetry S>

double Coulomb::CoulombTable< S >::g	(	const DiracSpinor &	a,
		const DiracSpinor &	b,
		const DiracSpinor &	c,
		const DiracSpinor &	d,
		int	tma,
		int	tmb,
		int	tmc,
		int	tmd
	)		const

Returns 'g_abcd'.

NormalOrder() [1/2]

template<Symmetry S>

nk4Index Coulomb::CoulombTable< S >::NormalOrder	(	const DiracSpinor &	a,
		const DiracSpinor &	b,
		const DiracSpinor &	c,
		const DiracSpinor &	d
	)		const

Creates single 'nk4Index' corresponding to 'NormalOrder' symmetry of {a,b,c,d}.

NormalOrder() [2/2]

template<Symmetry S>

nk4Index Coulomb::CoulombTable< S >::NormalOrder	(	nkIndex	a,
		nkIndex	b,
		nkIndex	c,
		nkIndex	d
	)		const

Creates single 'nk4Index' corresponding to 'NormalOrder' symmetry of {a,b,c,d}.

is_NormalOrdered() [1/2]

template<Symmetry S>

bool Coulomb::CoulombTable< S >::is_NormalOrdered ( nkIndex  a, nkIndex  b, nkIndex  c, nkIndex  d  ) const

inline

Checks if set {a,b,c,d} are already in NormalOrder.

is_NormalOrdered() [2/2]

template<Symmetry S>

bool Coulomb::CoulombTable< S >::is_NormalOrdered ( const DiracSpinor &  a, const DiracSpinor &  b, const DiracSpinor &  c, const DiracSpinor &  d  ) const

inline

Checks if set {a,b,c,d} are already in NormalOrder.

write()

template<Symmetry S>

void Coulomb::CoulombTable< S >::write

(

const std::string &

fname

)

const

Writes coulomb integrals to disk.

read()

template<Symmetry S>

bool Coulomb::CoulombTable< S >::read

(

const std::string &

fname

)

Reads coulomb integrals to disk. Returns false if none read in.

get()

template<Symmetry S>

double * Coulomb::CoulombTable< S >::get	(	int	k,
		nk4Index	index
	)

Directly gets one of the stored elements, given normal-ordered nk4Index.

CurrentOrder() [1/2]

template<Symmetry S>

nk4Index Coulomb::CoulombTable< S >::CurrentOrder	(	const DiracSpinor &	a,
		const DiracSpinor &	b,
		const DiracSpinor &	c,
		const DiracSpinor &	d
	)		const

Creates single 'nk4Index', WITHOUT accounting for 'NormalOrder'. Can be used to check if {a,b,c,d} are already in 'NormalOrder'.

CurrentOrder() [2/2]

template<Symmetry S>

nk4Index Coulomb::CoulombTable< S >::CurrentOrder	(	nkIndex	a,
		nkIndex	b,
		nkIndex	c,
		nkIndex	d
	)		const

Creates single 'nk4Index', WITHOUT accounting for 'NormalOrder'. Can be used to check if {a,b,c,d} are already in 'NormalOrder'.

FormIndex()

template<Symmetry S>

nk4Index Coulomb::CoulombTable< S >::FormIndex ( nkIndex  a, nkIndex  b, nkIndex  c, nkIndex  d  )

static

Converts given set of nkIndex's (in any order) to nk4Index.

UnFormIndex()

template<Symmetry S>

std::array< nkIndex, 4 > Coulomb::CoulombTable< S >::UnFormIndex

(

const nk4Index &

index

)

const

Breaks nk4Index back into {ia,ib,ic,id}. Not used.

---

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

• Coulomb/QkTable.hpp
• Coulomb/QkTable.ipp