Classes
struct	R1SquaredNormReductionOp

struct	R2SquaredNormReductionOp

Functions
void	print_ccsd (int iter, double dE, double error, double E1, double time_total)

void	print_ccsd_direct (int iter, double dE, double error, double E1, double time_u, double time_total)

void	print_CCSDT (int iter, double dE, double error, double E1, double time)

void	print_CCSDT_direct (int iter, double dE, double error, double E1, double time1, double time2)

template<typename... Ts, class Array >
auto	direct_u2_u11 (const CCSDT< Ts... > &cc, const Array &t2, const Array &t1)

void	print_local (TiledArray::World &world, const std::shared_ptr< TiledArray::Pmap > &pmap)

template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy >	jacobi_update_t3_abcijk (const TA::DistArray< Tile, Policy > &r3_abcijk, const EigenVector< typename Tile::numeric_type > &ens_occ, const EigenVector< typename Tile::numeric_type > &ens_uocc)

template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy >	jacobi_update_t2_abij (const TA::DistArray< Tile, Policy > &r2_abij, const EigenVector< typename Tile::numeric_type > &ens_occ, const EigenVector< typename Tile::numeric_type > &ens_uocc)

template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy >	jacobi_update_t1_ai (const TA::DistArray< Tile, Policy > &r1_ai, const EigenVector< typename Tile::numeric_type > &ens_occ, const EigenVector< typename Tile::numeric_type > &ens_uocc)

template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy >	pno_jacobi_update_t2 (const TA::DistArray< Tile, Policy > &r2_abij, const EigenVector< typename Tile::numeric_type > &eps_occ_act, const std::vector< EigenVector< typename Tile::numeric_type >> &eps_pno, const std::vector< RowMatrix< typename Tile::numeric_type >> &pnos, typename Tile::numeric_type shift=0.0)

template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy >	pno_jacobi_update_t1 (const TA::DistArray< Tile, Policy > &r1_ai, const EigenVector< typename Tile::numeric_type > &eps_occ_act, const std::vector< EigenVector< typename Tile::numeric_type >> &eps_osv, const std::vector< RowMatrix< typename Tile::numeric_type >> &osvs, typename Tile::numeric_type shift=0.0)

template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy >	pno_transform_abij (const TA::DistArray< Tile, Policy > &abij, const std::vector< RowMatrix< typename Tile::numeric_type >> &pnos)

template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy >	osv_transform_ai (const TA::DistArray< Tile, Policy > &ai, const std::vector< RowMatrix< typename Tile::numeric_type >> &osvs)

template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy >	t2_project_pno (const TA::DistArray< Tile, Policy > &t2, std::vector< RowMatrix< typename Tile::numeric_type >> &pnos)

template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy >	reblock_t2 (const TA::DistArray< Tile, Policy > &t2, const TA::DistArray< Tile, Policy > &i_block, const TA::DistArray< Tile, Policy > &a_block)

template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy >	unblock_t2 (const TA::DistArray< Tile, Policy > &t2, const TA::DistArray< Tile, Policy > &i_block, const TA::DistArray< Tile, Policy > &a_block)

template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy >	reblock_t1 (const TA::DistArray< Tile, Policy > &t1, const TA::DistArray< Tile, Policy > &i_block, const TA::DistArray< Tile, Policy > &a_block)

template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy >	unblock_t1 (const TA::DistArray< Tile, Policy > &t1, const TA::DistArray< Tile, Policy > &i_block, const TA::DistArray< Tile, Policy > &a_block)

template<typename Tile , typename Policy >
double	compute_mp2 (const TA::DistArray< Tile, Policy > &K, const TA::DistArray< Tile, Policy > &t2)

template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy >	form_T_from_K (const TA::DistArray< Tile, Policy > &K, const RowMatrix< typename Tile::numeric_type > &F_occ_act, const RowMatrix< typename Tile::numeric_type > &F_uocc, std::vector< RowMatrix< typename Tile::numeric_type >> &pnos, int nocc_act)

template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy >	construct_density (const TA::DistArray< Tile, Policy > &t2)

template<typename Tile , typename Policy >
void	construct_pno (const TA::DistArray< Tile, Policy > &D, const RowMatrix< typename Tile::numeric_type > &F_uocc, double tpno, double tosv, std::vector< RowMatrix< typename Tile::numeric_type >> &pnos, std::vector< int > &npnos, std::vector< int > &old_npnos, std::vector< EigenVector< typename Tile::numeric_type >> &F_pno_diag, std::vector< RowMatrix< typename Tile::numeric_type >> &osvs, std::vector< int > &nosvs, std::vector< int > &old_nosvs, std::vector< EigenVector< typename Tile::numeric_type >> &F_osv_diag, std::vector< EigenVector< typename Tile::numeric_type >> &pno_eigvals, bool pno_canonical=false, PNORankUpdateMethod update_pno_rank=PNORankUpdateMethod::standard)

Function Documentation

◆ compute_mp2()

template<typename Tile , typename Policy >

double mpqc::lcao::cc::detail::compute_mp2	(	const TA::DistArray< Tile, Policy > &	K,
		const TA::DistArray< Tile, Policy > &	t2
	)

Parameters

[in]	K	T2-like array wth dimension "a,b,i,j"
[in]	t2	T2-like array with dimension "a,b,i,j"

Returns

◆ construct_density()

template<typename Tile , typename Policy >

TA::DistArray<Tile, Policy> mpqc::lcao::cc::detail::construct_density ( const TA::DistArray< Tile, Policy > & t2 )

Step (2): Transform T to D

◆ construct_pno()

template<typename Tile , typename Policy >

void mpqc::lcao::cc::detail::construct_pno	(	const TA::DistArray< Tile, Policy > &	D,
		const RowMatrix< typename Tile::numeric_type > &	F_uocc,
		double	tpno,
		double	tosv,
		std::vector< RowMatrix< typename Tile::numeric_type >> &	pnos,
		std::vector< int > &	npnos,
		std::vector< int > &	old_npnos,
		std::vector< EigenVector< typename Tile::numeric_type >> &	F_pno_diag,
		std::vector< RowMatrix< typename Tile::numeric_type >> &	osvs,
		std::vector< int > &	nosvs,
		std::vector< int > &	old_nosvs,
		std::vector< EigenVector< typename Tile::numeric_type >> &	F_osv_diag,
		std::vector< EigenVector< typename Tile::numeric_type >> &	pno_eigvals,
		bool	pno_canonical = `false`,
		PNORankUpdateMethod	update_pno_rank = `PNORankUpdateMethod::standard`
	)

Template Parameters

Tile
Policy

Parameters

D	pair density
F_uocc	unocc-unocc portion of the Fock matrix
tpno	PNO truncation threshold
tosv	OSV truncation threshold
pnos	vector of PNO matrices
npnos	vector of nPNO values
F_pno_diag	vector of Vectors, where each Vector contains the diagonal elements of the PNO-transformed Fock matrix
osvs	vector of OSV matrices
nosvs	vector of nOSV values
F_osv_diag	vector of Vectors, where each Vector contains the diagonal elements of the OSV-transformed Fock matrix
pno_canonical	whether or not to canonicalize the PNOs

◆ direct_u2_u11()

template<typename... Ts, class Array >

auto mpqc::lcao::cc::detail::direct_u2_u11	(	const CCSDT< Ts... > &	cc,
		const Array &	t2,
		const Array &	t1
	)

AO integral-direct computation of (ab|cd) ints contributions to the doubles residual computes $U^{ij}_{\rho\sigma} \equiv \left( t^{ij}_{\mu \nu} + t^{i}_{\mu} t^{j}_{\nu} \right) (\mu \rho| \nu \sigma)$

Parameters

t2	doubles amplitudes in MO basis
t1	singles amplitudes in MO basis

Returns: U tensor

◆ form_T_from_K()

template<typename Tile , typename Policy >

TA::DistArray<Tile, Policy> mpqc::lcao::cc::detail::form_T_from_K	(	const TA::DistArray< Tile, Policy > &	K,
		const RowMatrix< typename Tile::numeric_type > &	F_occ_act,
		const RowMatrix< typename Tile::numeric_type > &	F_uocc,
		std::vector< RowMatrix< typename Tile::numeric_type >> &	pnos,
		int	nocc_act
	)

Template Parameters

Tile
Policy

Parameters

[in]	K	T2-like array with dimension "a,b,i,j"
[in]	F_occ_act	active occ-active occ block of the Fock matrix
[in]	F_uocc	unocc-unocc block of the Fock matrix
[in]	pnos	vector of PNO matrices
[in]	nocc_act	integer specifying the number of active occupied orbitals

Returns

◆ jacobi_update_t1_ai()

template<typename Tile , typename Policy >

TA::DistArray<Tile, Policy> mpqc::lcao::cc::detail::jacobi_update_t1_ai	(	const TA::DistArray< Tile, Policy > &	r1_ai,
		const EigenVector< typename Tile::numeric_type > &	ens_occ,
		const EigenVector< typename Tile::numeric_type > &	ens_uocc
	)

Template Parameters

Tile
Policy

Parameters

[in]	r1_ai	T1-like array with dimension "a,i"
[in]	ens_occ	1-dimensional array consisting of the occ-occ diagonal elements of the Fock matrix or the occupied orbital epsilon values
[in]	ens_uocc	1-dimensional array consisting of the unocc-unocc diagonal elements of the Fock matrix or the unoccupied orbital epsilong values

Returns

◆ jacobi_update_t2_abij()

template<typename Tile , typename Policy >

TA::DistArray<Tile, Policy> mpqc::lcao::cc::detail::jacobi_update_t2_abij	(	const TA::DistArray< Tile, Policy > &	r2_abij,
		const EigenVector< typename Tile::numeric_type > &	ens_occ,
		const EigenVector< typename Tile::numeric_type > &	ens_uocc
	)

◆ jacobi_update_t3_abcijk()

template<typename Tile , typename Policy >

TA::DistArray<Tile, Policy> mpqc::lcao::cc::detail::jacobi_update_t3_abcijk	(	const TA::DistArray< Tile, Policy > &	r3_abcijk,
		const EigenVector< typename Tile::numeric_type > &	ens_occ,
		const EigenVector< typename Tile::numeric_type > &	ens_uocc
	)

◆ osv_transform_ai()

template<typename Tile , typename Policy >

TA::DistArray<Tile, Policy> mpqc::lcao::cc::detail::osv_transform_ai	(	const TA::DistArray< Tile, Policy > &	ai,
		const std::vector< RowMatrix< typename Tile::numeric_type >> &	osvs
	)

Parameters

[in]	ai	T1 like Array with dimension "a,i", it should blocked by V in a,b and 1 in i,j
[in]	osvs	vector of OSVs, only local i will be initialized

Returns

◆ pno_jacobi_update_t1()

template<typename Tile , typename Policy >

TA::DistArray<Tile, Policy> mpqc::lcao::cc::detail::pno_jacobi_update_t1	(	const TA::DistArray< Tile, Policy > &	r1_ai,
		const EigenVector< typename Tile::numeric_type > &	eps_occ_act,
		const std::vector< EigenVector< typename Tile::numeric_type >> &	eps_osv,
		const std::vector< RowMatrix< typename Tile::numeric_type >> &	osvs,
		typename Tile::numeric_type	shift = `0.0`
	)

Parameters

[in]	r1_ai	T1 like Array with dimension "a,i", it should blocked by V in a,b and 1 in i,j
[in]	eps_occ_act	the diagonal of active occupied Fock matrix in canonical basis
[in]	eps_osv	vector of the diagonal of Fock matrix in OSV basis, only local i,j will be initialized
[in]	osvs	vector of OSVs, only local i will be initialized
[in]	shift	value of the shift in the denominator (i.e. the demonimator is `F`[i]-F[a]+shift

Returns

◆ pno_jacobi_update_t2()

template<typename Tile , typename Policy >

TA::DistArray<Tile, Policy> mpqc::lcao::cc::detail::pno_jacobi_update_t2	(	const TA::DistArray< Tile, Policy > &	r2_abij,
		const EigenVector< typename Tile::numeric_type > &	eps_occ_act,
		const std::vector< EigenVector< typename Tile::numeric_type >> &	eps_pno,
		const std::vector< RowMatrix< typename Tile::numeric_type >> &	pnos,
		typename Tile::numeric_type	shift = `0.0`
	)

Parameters

[in]	r2_abij	T2 like Array with dimension "a,b,i,j", it should blocked by V in a,b and 1 in i,j
[in]	eps_occ_act	the diagonal of active occupied Fock matrix in canonical basis
[in]	eps_pno	vector of diagonal Fock matrix in PNO basis, only local i,j will be initialized
[in]	pnos	vector of PNOs, only local i,j will be initialized
[in]	shift	value of the shift in the denominator (i.e. the demonimator is `F`[i]+F[j]-F[a]-F[b]+shift

Returns

◆ pno_transform_abij()

template<typename Tile , typename Policy >

TA::DistArray<Tile, Policy> mpqc::lcao::cc::detail::pno_transform_abij	(	const TA::DistArray< Tile, Policy > &	abij,
		const std::vector< RowMatrix< typename Tile::numeric_type >> &	pnos
	)

Parameters

[in]	abij	T2 like Array with dimension "a,b,i,j", it should blocked by V in a,b and 1 in i,j
[in]	pnos	vector of PNOs, only local i,j will be initialized

Returns

◆ print_ccsd()

void mpqc::lcao::cc::detail::print_ccsd	(	int	iter,
		double	dE,
		double	error,
		double	E1,
		double	time_total
	)

inline

◆ print_ccsd_direct()

void mpqc::lcao::cc::detail::print_ccsd_direct	(	int	iter,
		double	dE,
		double	error,
		double	E1,
		double	time_u,
		double	time_total
	)

inline

◆ print_CCSDT()

void mpqc::lcao::cc::detail::print_CCSDT	(	int	iter,
		double	dE,
		double	error,
		double	E1,
		double	time
	)

inline

◆ print_CCSDT_direct()

void mpqc::lcao::cc::detail::print_CCSDT_direct	(	int	iter,
		double	dE,
		double	error,
		double	E1,
		double	time1,
		double	time2
	)

inline

◆ print_local()

void mpqc::lcao::cc::detail::print_local	(	TiledArray::World &	world,
		const std::shared_ptr< TiledArray::Pmap > &	pmap
	)

inline

◆ reblock_t1()

template<typename Tile , typename Policy >

TA::DistArray<Tile, Policy> mpqc::lcao::cc::detail::reblock_t1	(	const TA::DistArray< Tile, Policy > &	t1,
		const TA::DistArray< Tile, Policy > &	i_block,
		const TA::DistArray< Tile, Policy > &	a_block
	)

Parameters

[in]	t1	T1-like array with dimension "a,i"
[in]	i_block	array with dimension "i,j" that reblocks occupied dimension i to j
[in]	a_block	array with dimension "a,b" that reblocks unoccupied dimension a to b

Returns

◆ reblock_t2()

template<typename Tile , typename Policy >

TA::DistArray<Tile, Policy> mpqc::lcao::cc::detail::reblock_t2	(	const TA::DistArray< Tile, Policy > &	t2,
		const TA::DistArray< Tile, Policy > &	i_block,
		const TA::DistArray< Tile, Policy > &	a_block
	)

Parameters

[in]	t2	T2 like array with dimension "a,b,i,j"
[in]	i_block	array with dimension "i,j" that reblocks occupied dimension i to j
[in]	a_block	array with dimension "a,b" that reblocks unoccupied dimension a to b

Returns

◆ t2_project_pno()

template<typename Tile , typename Policy >

TA::DistArray<Tile, Policy> mpqc::lcao::cc::detail::t2_project_pno	(	const TA::DistArray< Tile, Policy > &	t2,
		std::vector< RowMatrix< typename Tile::numeric_type >> &	pnos
	)

Template Parameters

Tile
Policy

Parameters

[in]	t2	T2-like array with dimensions "a,b,i,j"
[in]	pnos	Vector of PNO matrices

Returns

◆ unblock_t1()

template<typename Tile , typename Policy >

TA::DistArray<Tile, Policy> mpqc::lcao::cc::detail::unblock_t1	(	const TA::DistArray< Tile, Policy > &	t1,
		const TA::DistArray< Tile, Policy > &	i_block,
		const TA::DistArray< Tile, Policy > &	a_block
	)

Parameters

[in]	t1	T1-like array with dimension "a,i"
[in]	i_block	array with dimension "i,j" that reblocks occupied dimension j to i
[in]	a_block	array with dimension "a,b" that reblocks unoccupied dimension b to a

Returns

◆ unblock_t2()

template<typename Tile , typename Policy >

TA::DistArray<Tile, Policy> mpqc::lcao::cc::detail::unblock_t2	(	const TA::DistArray< Tile, Policy > &	t2,
		const TA::DistArray< Tile, Policy > &	i_block,
		const TA::DistArray< Tile, Policy > &	a_block
	)

Parameters

[in]	t2	T2-like array with dimension "a,b,i,j"
[in]	i_block	array with dimension "i,j" that reblocks occupied dimension j to i
[in]	a_block	array with dimension "a,b" that reblocks unoccupied dimension b to a

Returns

Classes

Functions

Function Documentation

◆ compute_mp2()

◆ construct_density()

◆ construct_pno()

◆ direct_u2_u11()

◆ form_T_from_K()

◆ jacobi_update_t1_ai()

◆ jacobi_update_t2_abij()

◆ jacobi_update_t3_abcijk()

◆ osv_transform_ai()

◆ pno_jacobi_update_t1()

◆ pno_jacobi_update_t2()

◆ pno_transform_abij()

◆ print_ccsd()

◆ print_ccsd_direct()

◆ print_CCSDT()

◆ print_CCSDT_direct()

◆ print_local()

◆ reblock_t1()

◆ reblock_t2()

◆ t2_project_pno()

◆ unblock_t1()

◆ unblock_t2()