Namespaces
	detail

Classes
struct	F12PairEnergyReductor
	tile reductor that computes pair contributions to the F12 energy More...

struct	GTGParams

Functions
template<typename Tile >
TA::DistArray< Tile, TA::SparsePolicy >	compute_V_ijkl_db_df (lcao::LCAOFactory< Tile, TA::SparsePolicy > &lcao_factory, TA::SparseShape< float > &shape)

template<typename Tile , typename Policy >
std::tuple< TA::DistArray< Tile, Policy >, TA::DistArray< Tile, Policy > >	compute_V_ixjy_ixyj_db_df (lcao::LCAOFactory< Tile, Policy > &lcao_factory, bool cabs=true)

template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy >	compute_V_xyab_db_df (lcao::LCAOFactory< Tile, Policy > &lcao_factory)

template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy >	compute_V_iaxy_db_df (lcao::LCAOFactory< Tile, Policy > &lcao_factory)

template<typename Tile >
TA::DistArray< Tile, TA::SparsePolicy >	compute_X_ijkl_db_df (lcao::LCAOFactory< Tile, TA::SparsePolicy > &lcao_factory, TA::SparseShape< float > &ijkl_shape)

template<typename Tile >
TA::DistArray< Tile, TA::SparsePolicy >	compute_B_ijkl_db_df (lcao::LCAOFactory< Tile, TA::SparsePolicy > &lcao_factory, TA::SparseShape< float > &ijkl_shape)

template<typename Tile >
TA::DistArray< Tile, TA::SparsePolicy >	compute_VT2_ijkl_db_df (lcao::LCAOFactory< Tile, TA::SparsePolicy > &lcao_factory, const TA::DistArray< Tile, TA::SparsePolicy > &t2, const TA::SparseShape< float > &ijkl_shape)

template<typename Tile >
TA::DistArray< Tile, TA::SparsePolicy >	compute_VT1_ijkl_db_df (lcao::LCAOFactory< Tile, TA::SparsePolicy > &lcao_factory, const TA::DistArray< Tile, TA::SparsePolicy > &t1, const TA::SparseShape< float > &ijkl_shape)

template<typename Tile >
TA::DistArray< Tile, TA::SparsePolicy >	compute_V_ijkl_df (LCAOFactory< Tile, TA::SparsePolicy > &lcao_factory, TA::SparseShape< float > &shape)

template<typename Tile >
TA::DistArray< Tile, TA::SparsePolicy >	compute_V_ijkl (LCAOFactory< Tile, TA::SparsePolicy > &lcao_factory, TA::SparseShape< float > &shape)

template<typename Tile >
TA::DistArray< Tile, TA::SparsePolicy >	compute_X_ijkl_df (LCAOFactory< Tile, TA::SparsePolicy > &lcao_factory, TA::SparseShape< float > &ijkl_shape)

template<typename Tile >
TA::DistArray< Tile, TA::SparsePolicy >	compute_X_ijkl (LCAOFactory< Tile, TA::SparsePolicy > &lcao_factory, TA::SparseShape< float > &ijkl_shape)

template<typename Tile >
TA::DistArray< Tile, TA::SparsePolicy >	compute_B_ijkl_C_df (LCAOFactory< Tile, TA::SparsePolicy > &lcao_factory, TA::SparseShape< float > &shape)

template<typename Tile >
TA::DistArray< Tile, TA::SparsePolicy >	compute_B_ijkl_D_df (LCAOFactory< Tile, TA::SparsePolicy > &lcao_factory, TA::SparseShape< float > &shape)

template<typename Tile >
TA::DistArray< Tile, TA::SparsePolicy >	compute_B_ijkl_C (LCAOFactory< Tile, TA::SparsePolicy > &lcao_factory, TA::SparseShape< float > &shape)

template<typename Tile >
TA::DistArray< Tile, TA::SparsePolicy >	compute_B_ijkl_D (LCAOFactory< Tile, TA::SparsePolicy > &lcao_factory, TA::SparseShape< float > &shape)

template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy >	compute_V_iakl_df (LCAOFactory< Tile, Policy > &lcao_factory, bool use_cabs=true, bool pq=true)

template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy >	compute_V_iakl (LCAOFactory< Tile, Policy > &lcao_factory, bool use_cabs=true, bool pq=true)

template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy >	compute_V_ijab_df (LCAOFactory< Tile, Policy > &lcao_factory, bool use_cabs=true, bool reduced_memory=true)

template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy >	compute_V_ijab (LCAOFactory< Tile, Policy > &lcao_factory, bool use_cabs=true)

template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy >	compute_V_ijpq (LCAOFactory< Tile, Policy > &lcao_factory, bool use_cabs=true)

template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy >	compute_C_ijab_df (LCAOFactory< Tile, Policy > &lcao_factory)

template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy >	compute_C_ijab (LCAOFactory< Tile, Policy > &lcao_factory)

template<typename Tile , typename DirectArray >
TA::DistArray< Tile, TA::SparsePolicy >	compute_VT2_ijkl_df_direct (LCAOFactory< Tile, TA::SparsePolicy > &lcao_factory, const TA::DistArray< Tile, TA::SparsePolicy > &t2, const TA::SparseShape< float > &shape, DirectArray direct_array, bool use_cabs=true)

template<typename Tile >
TA::DistArray< Tile, TA::SparsePolicy >	compute_VT2_ijkl_df (LCAOFactory< Tile, TA::SparsePolicy > &lcao_factory, const TA::DistArray< Tile, TA::SparsePolicy > &t2, const TA::SparseShape< float > &shape, bool use_cabs=true, bool reduced_memory=true)

template<typename Tile >
TA::DistArray< Tile, TA::SparsePolicy >	compute_VT2_ijkl (LCAOFactory< Tile, TA::SparsePolicy > &lcao_factory, const TA::DistArray< Tile, TA::SparsePolicy > &t2, const TA::SparseShape< float > &shape, bool use_cabs=true)

template<typename Tile >
TA::DistArray< Tile, TA::SparsePolicy >	compute_VT1_ijkl_df (LCAOFactory< Tile, TA::SparsePolicy > &lcao_factory, const TA::DistArray< Tile, TA::SparsePolicy > &t1, const TA::SparseShape< float > &shape, bool use_cabs=true)

template<typename Tile >
TA::DistArray< Tile, TA::SparsePolicy >	compute_VT1_ijkl (LCAOFactory< Tile, TA::SparsePolicy > &lcao_factory, const TA::DistArray< Tile, TA::SparsePolicy > &t1, const TA::SparseShape< float > &shape, bool use_cabs=true)

template<typename Tile , typename Policy , typename String >
std::tuple< TA::DistArray< Tile, Policy >, TA::DistArray< Tile, Policy > >	VX_pqrs_pqsr (const std::string &target_str, LCAOFactory< Tile, Policy > &lcao_factory, const String &p, const String &q, const String &r, const String &s, bool df=true, bool cabs=true)

double	basis_to_f12exponent (const std::string &basis_name)

std::vector< std::pair< double, double > >	ttg_ng_fit (std::size_t n, double zeta)

std::vector< std::pair< double, double > >	gtg_params_squared (const std::vector< std::pair< double, double >> &pragmas)

template<bool P1_eq_P2 = false>
TiledArray::SparseShape< float >	make_ijij_ijji_shape (const TiledArray::TiledRange &trange)
	computes shape of F12 intermediates in "diagonal" approximation More...

template<typename Tile , typename Policy >
void	convert_X_ijkl (TiledArray::Array< double, 4, Tile, Policy > &ijkl, const Eigen::MatrixXd &F)

template<typename Tile , typename Policy >
TiledArray::Array< double, 4, Tile, Policy >	convert_C_ijab (TiledArray::Array< double, 4, Tile, Policy > &ijab, const std::size_t n_occ, const std::size_t n_frozen, const Eigen::VectorXd &ens)

Variables
constexpr double	C_ijij = (1. / 2 + 1. / 4) / 2

constexpr double	C_ijji = (1. / 2 - 1. / 4) / 2

constexpr double	CC_ijij = C_ijij * C_ijij + C_ijji * C_ijji

constexpr double	CC_ijji = 2 * C_ijij * C_ijji

constexpr double	C_ijij_bar = 2 * C_ijij - C_ijji

constexpr double	C_ijji_bar = 2 * C_ijji - C_ijij

constexpr double	CC_ijij_bar = 2 * CC_ijij - CC_ijji

constexpr double	CC_ijji_bar = 2 * CC_ijji - CC_ijij

Function Documentation

◆ basis_to_f12exponent()

double mpqc::lcao::f12::basis_to_f12exponent ( const std::string & basis_name )

◆ compute_B_ijkl_C()

template<typename Tile >

TA::DistArray<Tile, TA::SparsePolicy> mpqc::lcao::f12::compute_B_ijkl_C	(	LCAOFactory< Tile, TA::SparsePolicy > &	lcao_factory,
		TA::SparseShape< float > &	shape
	)

Evaluates the MP2-F12 B intermediate, $B_{ij}^{kl}$ , via the approximation C.

Parameters

	lcao_factory	the LCAO factory
[in]	shape	the SparseShape object used to construct the result

Returns: B(i,j,k,l)

◆ compute_B_ijkl_C_df()

template<typename Tile >

TA::DistArray<Tile, TA::SparsePolicy> mpqc::lcao::f12::compute_B_ijkl_C_df	(	LCAOFactory< Tile, TA::SparsePolicy > &	lcao_factory,
		TA::SparseShape< float > &	shape
	)

Evaluates the MP2-F12 B intermediate, $B_{ij}^{kl}$ , via the approximation C and density fitting.

Parameters

	lcao_factory	the LCAO factory
[in]	shape	the SparseShape object used to construct the result

Returns: B(i,j,k,l)

◆ compute_B_ijkl_D()

template<typename Tile >

TA::DistArray<Tile, TA::SparsePolicy> mpqc::lcao::f12::compute_B_ijkl_D	(	LCAOFactory< Tile, TA::SparsePolicy > &	lcao_factory,
		TA::SparseShape< float > &	shape
	)

Evaluates the MP2-F12 B intermediate, $B_{ij}^{kl}$ , via the approximation D.

Parameters

	lcao_factory	the LCAO factory
[in]	shape	the SparseShape object used to construct the result

Returns: B(i,j,k,l)

◆ compute_B_ijkl_D_df()

template<typename Tile >

TA::DistArray<Tile, TA::SparsePolicy> mpqc::lcao::f12::compute_B_ijkl_D_df	(	LCAOFactory< Tile, TA::SparsePolicy > &	lcao_factory,
		TA::SparseShape< float > &	shape
	)

Evaluates the MP2-F12 B intermediate, $B_{ij}^{kl}$ , via the approximation D and density fitting.

Parameters

	lcao_factory	the LCAO factory
[in]	shape	the SparseShape object used to construct the result

Returns: B(i,j,k,l)

◆ compute_B_ijkl_db_df()

template<typename Tile >

TA::DistArray<Tile, TA::SparsePolicy> mpqc::lcao::f12::compute_B_ijkl_db_df	(	lcao::LCAOFactory< Tile, TA::SparsePolicy > &	lcao_factory,
		TA::SparseShape< float > &	ijkl_shape
	)

◆ compute_C_ijab()

template<typename Tile , typename Policy >

TA::DistArray<Tile, Policy> mpqc::lcao::f12::compute_C_ijab ( LCAOFactory< Tile, Policy > & lcao_factory )

Evaluates the MP2-F12 C intermediate, $C_{ij}^{ab}$ , via the CABS approach.

Parameters

lcao_factory the LCAO factory

Returns: C(i,j,a,b)

◆ compute_C_ijab_df()

template<typename Tile , typename Policy >

TA::DistArray<Tile, Policy> mpqc::lcao::f12::compute_C_ijab_df ( LCAOFactory< Tile, Policy > & lcao_factory )

Evaluates the MP2-F12 C intermediate, $C_{ij}^{ab}$ , via the CABS approach and density fitting.

Parameters

lcao_factory the LCAO factory

Returns: C(i,j,a,b)

◆ compute_V_iakl()

template<typename Tile , typename Policy >

TA::DistArray<Tile, Policy> mpqc::lcao::f12::compute_V_iakl	(	LCAOFactory< Tile, Policy > &	lcao_factory,
		bool	use_cabs = `true`,
		bool	pq = `true`
	)

Evaluates the (CC-)F12 V intermediate, $V_{ia}^{kl}$ , via the CABS approach.

Parameters

lcao_factory	the LCAO factory
use_cabs	if false, will skip the CABS-dependent contributions
pq	if false, will skip the "pq" contribution

Returns: V(i,a,k,l)

◆ compute_V_iakl_df()

template<typename Tile , typename Policy >

TA::DistArray<Tile, Policy> mpqc::lcao::f12::compute_V_iakl_df	(	LCAOFactory< Tile, Policy > &	lcao_factory,
		bool	use_cabs = `true`,
		bool	pq = `true`
	)

Evaluates the (CC-)F12 V intermediate, $V_{ia}^{kl}$ , via the CABS approach and density fitting.

Parameters

lcao_factory	the LCAO factory
use_cabs	if false, will skip the CABS-dependent contributions
pq	if false, will skip the "pq" contribution

Returns: V(i,a,k,l)

◆ compute_V_iaxy_db_df()

template<typename Tile , typename Policy >

TA::DistArray<Tile, Policy> mpqc::lcao::f12::compute_V_iaxy_db_df ( lcao::LCAOFactory< Tile, Policy > & lcao_factory )

◆ compute_V_ijab()

template<typename Tile , typename Policy >

TA::DistArray<Tile, Policy> mpqc::lcao::f12::compute_V_ijab	(	LCAOFactory< Tile, Policy > &	lcao_factory,
		bool	use_cabs = `true`
	)

Evaluates the (CC-)F12 V intermediate, $V_{ij}^{ab}$ , via the CABS approach.

Parameters

lcao_factory	the LCAO factory
use_cabs	if false, will skip the CABS-dependent contributions

Returns: V(i,j,a,b)

◆ compute_V_ijab_df()

template<typename Tile , typename Policy >

TA::DistArray<Tile, Policy> mpqc::lcao::f12::compute_V_ijab_df	(	LCAOFactory< Tile, Policy > &	lcao_factory,
		bool	use_cabs = `true`,
		bool	reduced_memory = `true`
	)

Evaluates the (CC-)F12 V intermediate, $V_{ij}^{ab}$ , via the CABS approach and density fitting.

Parameters

lcao_factory	the LCAO factory
use_cabs	if false, will skip the CABS-dependent contributions
reduced_memory	if true, evaluate abpq and abma' integrals via lazy DF

Returns: V(i,j,a,b)

◆ compute_V_ijkl()

template<typename Tile >

TA::DistArray<Tile, TA::SparsePolicy> mpqc::lcao::f12::compute_V_ijkl	(	LCAOFactory< Tile, TA::SparsePolicy > &	lcao_factory,
		TA::SparseShape< float > &	shape
	)

Evaluates the MP2-F12 V intermediate, $V_{ij}^{kl}$ , via the CABS approach.

Parameters

	lcao_factory	the LCAO factory
[in]	shape	the SparseShape object used to construct the result

Returns: V(i,j,k,l)

◆ compute_V_ijkl_db_df()

template<typename Tile >

TA::DistArray<Tile, TA::SparsePolicy> mpqc::lcao::f12::compute_V_ijkl_db_df	(	lcao::LCAOFactory< Tile, TA::SparsePolicy > &	lcao_factory,
		TA::SparseShape< float > &	shape
	)

◆ compute_V_ijkl_df()

template<typename Tile >

TA::DistArray<Tile, TA::SparsePolicy> mpqc::lcao::f12::compute_V_ijkl_df	(	LCAOFactory< Tile, TA::SparsePolicy > &	lcao_factory,
		TA::SparseShape< float > &	shape
	)

Evaluates the MP2-F12 V intermediate, $V_{ij}^{kl}$ , via the CABS approach and density fitting.

Parameters

	lcao_factory	the LCAO factory
[in]	shape	the SparseShape object used to construct the result

Returns: V(i,j,k,l)

◆ compute_V_ijpq()

template<typename Tile , typename Policy >

TA::DistArray<Tile, Policy> mpqc::lcao::f12::compute_V_ijpq	(	LCAOFactory< Tile, Policy > &	lcao_factory,
		bool	use_cabs = `true`
	)

Evaluates the (CC-)F12 V intermediate, $V_{ij}^{p'q'}$ , via the CABS approach.

Parameters

lcao_factory	the LCAO factory
use_cabs	if false, will skip the CABS-dependent contributions

Returns: V(i,j,p',q')

◆ compute_V_ixjy_ixyj_db_df()

template<typename Tile , typename Policy >

std::tuple<TA::DistArray<Tile, Policy>, TA::DistArray<Tile, Policy> > mpqc::lcao::f12::compute_V_ixjy_ixyj_db_df	(	lcao::LCAOFactory< Tile, Policy > &	lcao_factory,
		bool	cabs = `true`
	)

◆ compute_V_xyab_db_df()

template<typename Tile , typename Policy >

TA::DistArray<Tile, Policy> mpqc::lcao::f12::compute_V_xyab_db_df ( lcao::LCAOFactory< Tile, Policy > & lcao_factory )

◆ compute_VT1_ijkl()

template<typename Tile >

TA::DistArray<Tile, TA::SparsePolicy> mpqc::lcao::f12::compute_VT1_ijkl	(	LCAOFactory< Tile, TA::SparsePolicy > &	lcao_factory,
		const TA::DistArray< Tile, TA::SparsePolicy > &	t1,
		const TA::SparseShape< float > &	shape,
		bool	use_cabs = `true`
	)

Evaluates contraction of the V F12 intermediate with the singles amplitudes, $T_{a}^{j} * V_{ia}^{kl}$ , via the CABS approach.

Parameters

lcao_factory	the LCAO factory
t1	the singles amplitude
shape	the SparseShape object used to construct the result
use_cabs	if false, will skip the CABS-dependent terms

Returns: result("i,j,k,l")

◆ compute_VT1_ijkl_db_df()

template<typename Tile >

TA::DistArray<Tile, TA::SparsePolicy> mpqc::lcao::f12::compute_VT1_ijkl_db_df	(	lcao::LCAOFactory< Tile, TA::SparsePolicy > &	lcao_factory,
		const TA::DistArray< Tile, TA::SparsePolicy > &	t1,
		const TA::SparseShape< float > &	ijkl_shape
	)

◆ compute_VT1_ijkl_df()

template<typename Tile >

TA::DistArray<Tile, TA::SparsePolicy> mpqc::lcao::f12::compute_VT1_ijkl_df	(	LCAOFactory< Tile, TA::SparsePolicy > &	lcao_factory,
		const TA::DistArray< Tile, TA::SparsePolicy > &	t1,
		const TA::SparseShape< float > &	shape,
		bool	use_cabs = `true`
	)

Evaluates contraction of the V F12 intermediate with the singles amplitudes, $T_{a}^{j} * V_{ia}^{kl}$ , via the CABS approach and density fitting.

Parameters

lcao_factory	the LCAO factory
t1	the singles amplitude
shape	the SparseShape object used to construct the result
use_cabs	if false, will skip the CABS-dependent terms

Returns: result("i,j,k,l")

◆ compute_VT2_ijkl()

template<typename Tile >

TA::DistArray<Tile, TA::SparsePolicy> mpqc::lcao::f12::compute_VT2_ijkl	(	LCAOFactory< Tile, TA::SparsePolicy > &	lcao_factory,
		const TA::DistArray< Tile, TA::SparsePolicy > &	t2,
		const TA::SparseShape< float > &	shape,
		bool	use_cabs = `true`
	)

Evaluates contraction of the V and C F12 intermediates with the doubles amplitudes, $T_{ab}^{ij} * (V_{kl}^{ab} + C_{kl}^{ab})$ , via the CABS approach.

Parameters

lcao_factory	the LCAO factory
t2	the doubles amplitude
shape	the SparseShape object used to construct the result
use_cabs	if false, will skip the CABS-dependent terms

Returns: result("i,j,k,l")

◆ compute_VT2_ijkl_db_df()

template<typename Tile >

TA::DistArray<Tile, TA::SparsePolicy> mpqc::lcao::f12::compute_VT2_ijkl_db_df	(	lcao::LCAOFactory< Tile, TA::SparsePolicy > &	lcao_factory,
		const TA::DistArray< Tile, TA::SparsePolicy > &	t2,
		const TA::SparseShape< float > &	ijkl_shape
	)

◆ compute_VT2_ijkl_df()

template<typename Tile >

TA::DistArray<Tile, TA::SparsePolicy> mpqc::lcao::f12::compute_VT2_ijkl_df	(	LCAOFactory< Tile, TA::SparsePolicy > &	lcao_factory,
		const TA::DistArray< Tile, TA::SparsePolicy > &	t2,
		const TA::SparseShape< float > &	shape,
		bool	use_cabs = `true`,
		bool	reduced_memory = `true`
	)

Evaluates contraction of the V and C F12 intermediates with the doubles amplitudes, $T_{ab}^{ij} * (V_{kl}^{ab} + C_{kl}^{ab})$ , via the CABS approach and density fitting.

Parameters

lcao_factory	the LCAO factory
t2	the doubles amplitude
shape	the SparseShape object used to construct the result
use_cabs	if false, will skip the CABS-dependent terms
reduced_memory	if true, evaluate abpq and abma' integrals via lazy DF

Returns: result("i,j,k,l")

◆ compute_VT2_ijkl_df_direct()

template<typename Tile , typename DirectArray >

TA::DistArray<Tile, TA::SparsePolicy> mpqc::lcao::f12::compute_VT2_ijkl_df_direct	(	LCAOFactory< Tile, TA::SparsePolicy > &	lcao_factory,
		const TA::DistArray< Tile, TA::SparsePolicy > &	t2,
		const TA::SparseShape< float > &	shape,
		DirectArray	direct_array,
		bool	use_cabs = `true`
	)

Evaluates contraction of the V and C F12 intermediates with the doubles amplitudes, $T_{ab}^{ij} * (V_{kl}^{ab} + C_{kl}^{ab})$ , via the CABS approach, density fitting, and direct evaluation of 2-electron Coulomb integral

Parameters

lcao_factory	the LCAO factory
t2	the doubles amplitude
shape	the SparseShape object used to construct the result
direct_array	direct 2-e Coulomb integral tensor $V_{\rho \sigma}^{\mu \nu}$
use_cabs	if false, will skip the CABS-dependent terms

Returns: result("i,j,k,l")

◆ compute_X_ijkl()

template<typename Tile >

TA::DistArray<Tile, TA::SparsePolicy> mpqc::lcao::f12::compute_X_ijkl	(	LCAOFactory< Tile, TA::SparsePolicy > &	lcao_factory,
		TA::SparseShape< float > &	ijkl_shape
	)

Evaluates the MP2-F12 V intermediate, $X_{ij}^{kl}$ , via the CABS approach.

Parameters

	lcao_factory	the LCAO factory
[in]	shape	the SparseShape object used to construct the result

Returns: X(i,j,k,l)

◆ compute_X_ijkl_db_df()

template<typename Tile >

TA::DistArray<Tile, TA::SparsePolicy> mpqc::lcao::f12::compute_X_ijkl_db_df	(	lcao::LCAOFactory< Tile, TA::SparsePolicy > &	lcao_factory,
		TA::SparseShape< float > &	ijkl_shape
	)

◆ compute_X_ijkl_df()

template<typename Tile >

TA::DistArray<Tile, TA::SparsePolicy> mpqc::lcao::f12::compute_X_ijkl_df	(	LCAOFactory< Tile, TA::SparsePolicy > &	lcao_factory,
		TA::SparseShape< float > &	ijkl_shape
	)

Evaluates the MP2-F12 X intermediate, $X_{ij}^{kl}$ , via the CABS approach and density fitting.

Parameters

	lcao_factory	the LCAO factory
[in]	shape	the SparseShape object used to construct the result

Returns: X(i,j,k,l)

◆ convert_C_ijab()

template<typename Tile , typename Policy >

TiledArray::Array<double, 4, Tile, Policy> mpqc::lcao::f12::convert_C_ijab	(	TiledArray::Array< double, 4, Tile, Policy > &	ijab,
		const std::size_t	n_occ,
		const std::size_t	n_frozen,
		const Eigen::VectorXd &	ens
	)

◆ convert_X_ijkl()

template<typename Tile , typename Policy >

void mpqc::lcao::f12::convert_X_ijkl	(	TiledArray::Array< double, 4, Tile, Policy > &	ijkl,
		const Eigen::MatrixXd &	F
	)

◆ gtg_params_squared()

std::vector<std::pair<double, double> > mpqc::lcao::f12::gtg_params_squared ( const std::vector< std::pair< double, double >> & pragmas )

◆ make_ijij_ijji_shape()

template<bool P1_eq_P2 = false>

TiledArray::SparseShape<float> mpqc::lcao::f12::make_ijij_ijji_shape ( const TiledArray::TiledRange & trange )

computes shape of F12 intermediates in "diagonal" approximation

F12 theory contains several intermediates which in the diagonal form are sparse: only elements $I^{ij}_{ij}$ and $I^{ji}_{ij}$ of the intermediate $I^{ij}_{kl}$ must be computed. Therefore only shape elements [i,j,i,j] and [i,j,j,i] are needed.

Template Parameters

P1_eq_P2 if true , restrict i <= j

Note: make sure the occ is blocked by 1! TODO must rewrite intermediate expressions to support P1_eq_P2==true, e.g. <ij|ma'><ma'|r|ij> term must become <ij|ma'><ma'|r|ij> + <ij|a'm><a'm|r|ij>

◆ ttg_ng_fit()

std::vector< std::pair< double, double > > mpqc::lcao::f12::ttg_ng_fit	(	std::size_t	n,
		double	zeta
	)

◆ VX_pqrs_pqsr()

template<typename Tile , typename Policy , typename String >

std::tuple<TA::DistArray<Tile, Policy>, TA::DistArray<Tile, Policy> > mpqc::lcao::f12::VX_pqrs_pqsr	(	const std::string &	target_str,
		LCAOFactory< Tile, Policy > &	lcao_factory,
		const String &	p,
		const String &	q,
		const String &	r,
		const String &	s,
		bool	df = `true`,
		bool	cabs = `true`
	)

the DF-based builder for the F12 intermediates V (or X). The V intermediate is defined as $V_{pq}^{rs} \equiv R_{pq}^{\alpha \beta} g_{\alpha \beta}^{r s}$ and $V_{pq}^{sr} \equiv R_{pq}^{\alpha \beta} g_{\alpha \beta}^{r s}$ , and the X intermediate is obtained from these expressions by replacement $g \to R$ . If p refers to the same space as q or r refers to the same space as s , the two tensors are equivalent and only the former is computed.

Template Parameters

String any string type (e.g., std::basic_string and char[])

Parameters

target_str	std::string, the only valid vales are "V" or "X"
lcao_factory	the LCAO factory
p	an OrbitalIndex key (must be known to `lcao_factory` )
q	an OrbitalIndex key (must be known to `lcao_factory` )
r	an OrbitalIndex key (must be known to `lcao_factory` )
s	an OrbitalIndex key (must be known to `lcao_factory` )
df	if `true` , use density fitting (`df=false` is not yet supported)
cabs	if `false` , skip the CABS contributions; the default value is `true`

Returns: std::tuple with V("p,q,r,s") and V("p,q,s,r"); the latter is empty if p refers to the same space as q or r refers to the same space as s .

Variable Documentation

◆ C_ijij

constexpr double mpqc::lcao::f12::C_ijij = (1. / 2 + 1. / 4) / 2

constexpr

◆ C_ijij_bar

constexpr double mpqc::lcao::f12::C_ijij_bar = 2 * C_ijij - C_ijji

constexpr

◆ C_ijji

constexpr double mpqc::lcao::f12::C_ijji = (1. / 2 - 1. / 4) / 2

constexpr

◆ C_ijji_bar

constexpr double mpqc::lcao::f12::C_ijji_bar = 2 * C_ijji - C_ijij

constexpr

◆ CC_ijij

constexpr double mpqc::lcao::f12::CC_ijij = C_ijij * C_ijij + C_ijji * C_ijji

constexpr

◆ CC_ijij_bar

constexpr double mpqc::lcao::f12::CC_ijij_bar = 2 * CC_ijij - CC_ijji

constexpr

◆ CC_ijji

constexpr double mpqc::lcao::f12::CC_ijji = 2 * C_ijij * C_ijji

constexpr

◆ CC_ijji_bar

constexpr double mpqc::lcao::f12::CC_ijji_bar = 2 * CC_ijji - CC_ijij

constexpr

Namespaces

Classes

Functions

Variables

Function Documentation

◆ basis_to_f12exponent()

◆ compute_B_ijkl_C()

◆ compute_B_ijkl_C_df()

◆ compute_B_ijkl_D()

◆ compute_B_ijkl_D_df()

◆ compute_B_ijkl_db_df()

◆ compute_C_ijab()

◆ compute_C_ijab_df()

◆ compute_V_iakl()

◆ compute_V_iakl_df()

◆ compute_V_iaxy_db_df()

◆ compute_V_ijab()

◆ compute_V_ijab_df()

◆ compute_V_ijkl()

◆ compute_V_ijkl_db_df()

◆ compute_V_ijkl_df()

◆ compute_V_ijpq()

◆ compute_V_ixjy_ixyj_db_df()

◆ compute_V_xyab_db_df()

◆ compute_VT1_ijkl()

◆ compute_VT1_ijkl_db_df()

◆ compute_VT1_ijkl_df()

◆ compute_VT2_ijkl()

◆ compute_VT2_ijkl_db_df()

◆ compute_VT2_ijkl_df()

◆ compute_VT2_ijkl_df_direct()

◆ compute_X_ijkl()

◆ compute_X_ijkl_db_df()

◆ compute_X_ijkl_df()

◆ convert_C_ijab()

◆ convert_X_ijkl()

◆ gtg_params_squared()

◆ make_ijij_ijji_shape()

◆ ttg_ng_fit()

◆ VX_pqrs_pqsr()

Variable Documentation

◆ C_ijij

◆ C_ijij_bar

◆ C_ijji

◆ C_ijji_bar

◆ CC_ijij

◆ CC_ijij_bar

◆ CC_ijji

◆ CC_ijji_bar