mpqc::lcao::cc Namespace Reference

Namespaces
	detail

Classes
class	CC2
class	CCSD
class	CCSD_T
	CCSD_T class that compute CCSD(T) triple calculation. More...
struct	CCSD_T_Reduce
struct	CCSD_T_ReduceSymm
class	CCSDT
class	EAPred
class	EEPred
class	EOM_CCSD
	Implements closed-shell EOM-EE-CCSD. More...
class	EOM_EA_CCSD
class	EOM_IP_CCSD
class	GammaPointCCSD
struct	Integrals
struct	Intermediates
class	IPPred
	preconditioner for EOM-IP-CCSD, approximate the diagonal of H matrix More...
class	JacobiDIISSolver
class	PNOEEPred
	PNO preconditioner for EOM-EE-CCSD. More...
class	PNOSolver
struct	ReduceBase
struct	Residual
struct	Residual< CCSD< Tile, Policy > >
struct	Residual< CCSDT< Tile, Policy > >
class	StateAveragePNOEEPred
class	StateMergedPNOEEPred
class	StateSpecificPNOEEPred
	State Specific PNO preconditioner for EOM-CCSD. More...

Enumerations
enum	PNORankUpdateMethod { PNORankUpdateMethod::standard, PNORankUpdateMethod::fuzzy, PNORankUpdateMethod::fixed }

Functions
template<typename Array >
Array	compute_approx_r2 (const Array &t1, const Array &t2, const Array &tau, Integrals< Array > &ints)
	this file contains functions to compute approximate spin-adapted closed-shell CCSD t2 amplitude equation More...
template<typename Array >
Array	compute_approx_r2_df (const Array &t1, const Array &t2, const Array &tau, Integrals< Array > &ints)
template<typename Array >
Array	compute_cs_ccsd_r2_cp4_blocks (const Array &t1, const Array &t2, const Array &tau, Integrals< Array > &ints)
template<typename Array >
Array	compute_rpa_r2 (const Array &t1, const Array &t2, const Array &tau, Integrals< Array > &ints)
template<typename Array >
Array	compute_ccd_r2 (const Array &t1, const Array &t2, const Array &tau, Integrals< Array > &ints)
	CCD residual from DOI 10.1021/ct100584w. More...
template<typename Tile , typename Policy , typename Array = TA::DistArray<Tile, Policy>>
Array	compute_cs_ccsd_W_KlIj (LCAOFactory< Tile, Policy > &lcao_factory, const Array &t1, const Array &tau, bool df)
template<typename Tile , typename Policy , typename Array = TA::DistArray<Tile, Policy>>
Array	compute_cs_ccsd_W_IbAj (LCAOFactory< Tile, Policy > &lcao_factory, const Array &t1, const Array &t2, bool df)
template<typename Tile , typename Policy , typename Array = TA::DistArray<Tile, Policy>>
Array	compute_cs_ccsd_W_IaJb (LCAOFactory< Tile, Policy > &lcao_factory, const Array &t1, const Array &t2, bool df)
template<typename Tile , typename Policy , typename Array = TA::DistArray<Tile, Policy>>
Array	compute_cs_ccsd_W_AkCd (LCAOFactory< Tile, Policy > &lcao_factory, const Array &t1, bool df)
template<typename Tile , typename Policy , typename Array = TA::DistArray<Tile, Policy>>
Array	compute_cs_ccsd_W_KlIc (LCAOFactory< Tile, Policy > &lcao_factory, const Array &t1, bool df)
template<typename Tile , typename Policy , typename Array = TA::DistArray<Tile, Policy>>
Array	compute_cs_ccsd_W_KaIj (LCAOFactory< Tile, Policy > &lcao_factory, const Array &t1, const Array &t2, const Array &tau, const Array &FIA, const Array &W_KlIj, bool df)
template<typename Tile , typename Policy , typename Array = TA::DistArray<Tile, Policy>>
Array	compute_cs_ccsd_W_AbCi (LCAOFactory< Tile, Policy > &lcao_factory, gaussian::AOFactory< Tile, Policy > &ao_factory, const Array &t1, const Array &t2, const Array &tau, const Array &FIA, const Array &W_AbCd, bool df)
template<typename Tile , typename Policy , typename Array = TA::DistArray<Tile, Policy>>
Array	compute_cs_ccsd_W_AbCd (LCAOFactory< Tile, Policy > &lcao_factory, const Array &t1, const Array &tau, bool df)
template<typename Tile , typename Policy , typename Array = TA::DistArray<Tile, Policy>>
std::tuple< Array, Array, Array >	compute_cs_ccsd_F (LCAOFactory< Tile, Policy > &lcao_factory, const Array &t1, const Array &tau, bool df)
template<typename Tile , typename Policy , typename Array = TA::DistArray<Tile, Policy>>
cc::Intermediates< Array >	compute_eom_intermediates (LCAOFactory< Tile, Policy > &lcao_factory, gaussian::AOFactory< Tile, Policy > &ao_factory, const Array &t2, const Array &t1, bool df, bool reduced_abcd_memory, std::string option)
template<typename Array >
Array	compute_cs_ccsd_F_oo (const Array &f_oo, const Array &g_ijab_bar, const Array &tau)
template<typename Array >
Array	compute_cs_ccsd_F_vv (const Array &f_vv, const Array &g_ijab_bar, const Array &tau)
template<typename Array >
Array	compute_cs_ccsd_F_ov (const Array &f_ov, const Array &g_ijab_bar, const Array &t1)
template<typename Array >
Array	compute_cs_ccsd_F_OO (const Array &F_oo, const Array &f_ov, const Array &g_ijka_bar, const Array &t1)
template<typename Array >
Array	compute_cs_ccsd_F_OO (const Array &f_oo, const Array &f_ov, const Array &g_ijab_bar, const Array &g_ijka_bar, const Array &tau, const Array &t1)
template<typename Array >
Array	compute_cs_ccsd_F_VV (const Array &F_vv, const Array &f_ov, const Array &g_iabc_bar, const Array &t1)
template<typename Array >
Array	compute_cs_ccsd_F_VV (const Array &f_vv, const Array &f_ov, const Array &g_ijab_bar, const Array &g_iabc_bar, const Array &tau, const Array &t1)
template<typename Array >
Array	compute_cs_ccsd_W_oooo (const Array &g_ijkl, const Array &g_ijka, const Array &g_ijab, const Array &tau, const Array &t1)
template<typename Array >
Array	compute_cs_ccsd_W_ooov (const Array &g_ijka, const Array &g_ijab, const Array &t1)
template<typename Array >
Array	compute_cs_ccsd_r1 (const Array &t1, const Array &t2, const Array &tau, cc::Integrals< Array > &ints)
	this file contains functions to compute spin-adapted closed-shell CCSD amplitude equation More...
template<typename Array >
Array	compute_cs_ccsd_r1_df (const Array &t1, const Array &t2, const Array &tau, cc::Integrals< Array > &ints)
template<typename Array >
Array	compute_cs_ccsd_r2 (const Array &t1, const Array &t2, const Array &tau, const cc::Integrals< Array > &ints)
template<typename Array >
Array	compute_cs_ccsd_r2_df (const Array &t1, const Array &t2, const Array &tau, const cc::Integrals< Array > &ints)
template<typename Array >
Array	compute_cs_mp1_r2_df (const Array &t2, const cc::Integrals< Array > &ints)
template<typename Array >
Array	compute_ccsdt1_r3 (const Array &t1, const Array &t2, const Array &t3, const Array &tau, cc::Integrals< Array > &ints)
template<typename Array >
Array	compute_ccsdt1_r3_df (const Array &t1, const Array &t2, const Array &t3, const Array &tau, cc::Integrals< Array > &ints)
template<typename Array >
Array	compute_ccsdt1b_r3 (const Array &t1, const Array &t2, const Array &t3, const Array &tau, cc::Integrals< Array > &ints)
template<typename Array >
Array	compute_ccsdt1b_r3_df (const Array &t1, const Array &t2, const Array &t3, const Array &tau, cc::Integrals< Array > &ints)
template<typename Array >
Array	compute_ccsdt2_r3 (const Array &t1, const Array &t2, const Array &t3, const Array &tau, cc::Integrals< Array > &ints)
template<typename Array >
Array	compute_ccsdt3_r3 (const Array &t1, const Array &t2, const Array &t3, const Array &tau, cc::Integrals< Array > &ints)
template<typename Array >
Array	compute_ccsdt4_r3 (const Array &t1, const Array &t2, const Array &t3, const Array &tau, cc::Integrals< Array > &ints)
template<typename Array >
Array	compute_cc3_r3 (const Array &t1, const Array &t2, const Array &t3, const Array &tau, cc::Integrals< Array > &ints)
template<typename Array >
Array	compute_dcsdt_r3 (const Array &t1, const Array &t2, const Array &t3, const Array &tau, cc::Integrals< Array > &ints)
template<typename Array >
Array	compute_pccsdt_r3 (const Array &t1, const Array &t2, const Array &t3, const Array &tau, cc::Integrals< Array > &ints)
template<typename Array >
Array	compute_3cc_r3 (const Array &t1, const Array &t2, const Array &t3, const Array &tau, cc::Integrals< Array > &ints)
template<typename Array >
Array	compute_ccsdt_r1 (const Array &t1, const Array &t2, const Array &t3, const Array &tau, Integrals< Array > &ints)
template<typename Array >
Array	compute_ccsdt_r1_df (const Array &t1, const Array &t2, const Array &t3, const Array &tau, Integrals< Array > &ints)
template<typename Array >
Array	compute_ccsdt_r2 (const Array &t1, const Array &t2, const Array &t3, const Array &tau, Integrals< Array > &ints)
template<typename Array >
Array	compute_ccsdt_r2_df (const Array &t1, const Array &t2, const Array &t3, const Array &tau, Integrals< Array > &ints)
template<typename Array >
Array	compute_ccsdt_r3 (const Array &t1, const Array &t2, const Array &t3, const Array &tau, Integrals< Array > &ints)
template<typename Array >
Array	compute_ccsdt_r3_df (const Array &t1, const Array &t2, const Array &t3, const Array &tau, Integrals< Array > &ints)
template<typename Array , typename integral_struct >
Array	ppl_contract (const Array &tau, const integral_struct &ints, const Array &t1=Array())
template<typename Array , typename integral_struct >
Array	ppl_contract_reblock (const Array &tau, const integral_struct &ints, const Array &t1=Array())
template<typename Array , typename integral_struct >
Array	ppl_contract_r3 (const Array &t3, const integral_struct &ints)
template<typename Array , typename integral_struct >
Array	ppl_contract_r3_reblock (const Array &t3, const integral_struct &ints)
void	print_um_info (std::string id=std::string("unknown"))
template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy >	make_uUUO (const TA::DistArray< Tile, Policy > &dabi, const TA::DistArray< Tile, Policy > &Do, const TA::DistArray< Tile, Policy > &Dv)
	transforms (a,b,i) indices in <da|bi> to "Laplace" basis More...
template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy >	make_UOOo (const TA::DistArray< Tile, Policy > &cjkl, const TA::DistArray< Tile, Policy > &Do, const TA::DistArray< Tile, Policy > &Dv)
	transforms (c,j,k) indices in <cj|kl> to "Laplace" basis More...
template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy >	make_UUOO (const TA::DistArray< Tile, Policy > &abij, const TA::DistArray< Tile, Policy > &Do, const TA::DistArray< Tile, Policy > &Dv)
	transforms all indices in <ab|ij> to "Laplace" basis More...
template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy >	make_UUOo (const TA::DistArray< Tile, Policy > &t2, const TA::DistArray< Tile, Policy > &Do, const TA::DistArray< Tile, Policy > &Dv)
	transforms (a,b,i) indices in <ab|ij> to "Laplace" basis More...
template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy >	make_uUOO (const TA::DistArray< Tile, Policy > &t2, const TA::DistArray< Tile, Policy > &Do, const TA::DistArray< Tile, Policy > &Dv)
	transforms (i,j,b) indices in <ab|ij> to "Laplace" basis More...
template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy >	make_UO (const TA::DistArray< Tile, Policy > &t1, const TA::DistArray< Tile, Policy > &Do, const TA::DistArray< Tile, Policy > &Dv)
	transforms all indices in <a|i> to "Laplace" basis More...
template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy >	make_XuU (const TA::DistArray< Tile, Policy > &Xab, const TA::DistArray< Tile, Policy > &Do, const TA::DistArray< Tile, Policy > &Dv)
	transforms (b) index in (X|ab) to "Laplace" basis More...
template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy >	make_XUO (const TA::DistArray< Tile, Policy > &Xai, const TA::DistArray< Tile, Policy > &Do, const TA::DistArray< Tile, Policy > &Dv)
	transforms (a,i) indices in (X|ai) to "Laplace" basis More...
template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy >	iaR_laplace_transform (const TA::DistArray< Tile, Policy > &iaR, const TA::DistArray< Tile, Policy > &Do, const TA::DistArray< Tile, Policy > &Dv)
template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy >	aR_laplace_transform (const TA::DistArray< Tile, Policy > &aR, const TA::DistArray< Tile, Policy > &Do, const TA::DistArray< Tile, Policy > &Dv)

Variables
mpqc::ForceLink< CCSDT<> >	chemistry_qc_lcao_ccsdt_forcelink
mpqc::ForceLink< CCSD<>, CCSD_T<>, EOM_CCSD<>, GammaPointCCSD<> >	chemistry_qc_lcao_cc_forcelink

Enumeration Type Documentation

PNORankUpdateMethod

enum mpqc::lcao::cc::PNORankUpdateMethod

strong

Enumerator
standard
fuzzy
fixed

Function Documentation

aR_laplace_transform()

template<typename Tile , typename Policy >

TA::DistArray<Tile, Policy> mpqc::lcao::cc::aR_laplace_transform	(	const TA::DistArray< Tile, Policy > &	aR,
		const TA::DistArray< Tile, Policy > &	Do,
		const TA::DistArray< Tile, Policy > &	Dv
	)

compute_3cc_r3()

template<typename Array >

Array mpqc::lcao::cc::compute_3cc_r3	(	const Array &	t1,
		const Array &	t2,
		const Array &	t3,
		const Array &	tau,
		cc::Integrals< Array > &	ints
	)

compute_approx_r2()

template<typename Array >

Array mpqc::lcao::cc::compute_approx_r2	(	const Array &	t1,
		const Array &	t2,
		const Array &	tau,
		Integrals< Array > &	ints
	)

this file contains functions to compute approximate spin-adapted closed-shell CCSD t2 amplitude equation

compute_approx_r2_df()

template<typename Array >

Array mpqc::lcao::cc::compute_approx_r2_df	(	const Array &	t1,
		const Array &	t2,
		const Array &	tau,
		Integrals< Array > &	ints
	)

compute_cc3_r3()

template<typename Array >

Array mpqc::lcao::cc::compute_cc3_r3	(	const Array &	t1,
		const Array &	t2,
		const Array &	t3,
		const Array &	tau,
		cc::Integrals< Array > &	ints
	)

compute_ccd_r2()

template<typename Array >

Array mpqc::lcao::cc::compute_ccd_r2	(	const Array &	t1,
		const Array &	t2,
		const Array &	tau,
		Integrals< Array > &	ints
	)

CCD residual from DOI 10.1021/ct100584w.

compute_ccsdt1_r3()

template<typename Array >

Array mpqc::lcao::cc::compute_ccsdt1_r3	(	const Array &	t1,
		const Array &	t2,
		const Array &	t3,
		const Array &	tau,
		cc::Integrals< Array > &	ints
	)

compute_ccsdt1_r3_df()

template<typename Array >

Array mpqc::lcao::cc::compute_ccsdt1_r3_df	(	const Array &	t1,
		const Array &	t2,
		const Array &	t3,
		const Array &	tau,
		cc::Integrals< Array > &	ints
	)

compute_ccsdt1b_r3()

template<typename Array >

Array mpqc::lcao::cc::compute_ccsdt1b_r3	(	const Array &	t1,
		const Array &	t2,
		const Array &	t3,
		const Array &	tau,
		cc::Integrals< Array > &	ints
	)

compute_ccsdt1b_r3_df()

template<typename Array >

Array mpqc::lcao::cc::compute_ccsdt1b_r3_df	(	const Array &	t1,
		const Array &	t2,
		const Array &	t3,
		const Array &	tau,
		cc::Integrals< Array > &	ints
	)

compute_ccsdt2_r3()

template<typename Array >

Array mpqc::lcao::cc::compute_ccsdt2_r3	(	const Array &	t1,
		const Array &	t2,
		const Array &	t3,
		const Array &	tau,
		cc::Integrals< Array > &	ints
	)

compute_ccsdt3_r3()

template<typename Array >

Array mpqc::lcao::cc::compute_ccsdt3_r3	(	const Array &	t1,
		const Array &	t2,
		const Array &	t3,
		const Array &	tau,
		cc::Integrals< Array > &	ints
	)

compute_ccsdt4_r3()

template<typename Array >

Array mpqc::lcao::cc::compute_ccsdt4_r3	(	const Array &	t1,
		const Array &	t2,
		const Array &	t3,
		const Array &	tau,
		cc::Integrals< Array > &	ints
	)

compute_ccsdt_r1()

template<typename Array >

Array mpqc::lcao::cc::compute_ccsdt_r1	(	const Array &	t1,
		const Array &	t2,
		const Array &	t3,
		const Array &	tau,
		Integrals< Array > &	ints
	)

compute_ccsdt_r1_df()

template<typename Array >

Array mpqc::lcao::cc::compute_ccsdt_r1_df	(	const Array &	t1,
		const Array &	t2,
		const Array &	t3,
		const Array &	tau,
		Integrals< Array > &	ints
	)

compute_ccsdt_r2()

template<typename Array >

Array mpqc::lcao::cc::compute_ccsdt_r2	(	const Array &	t1,
		const Array &	t2,
		const Array &	t3,
		const Array &	tau,
		Integrals< Array > &	ints
	)

compute_ccsdt_r2_df()

template<typename Array >

Array mpqc::lcao::cc::compute_ccsdt_r2_df	(	const Array &	t1,
		const Array &	t2,
		const Array &	t3,
		const Array &	tau,
		Integrals< Array > &	ints
	)

compute_ccsdt_r3()

template<typename Array >

Array mpqc::lcao::cc::compute_ccsdt_r3	(	const Array &	t1,
		const Array &	t2,
		const Array &	t3,
		const Array &	tau,
		Integrals< Array > &	ints
	)

compute_ccsdt_r3_df()

template<typename Array >

Array mpqc::lcao::cc::compute_ccsdt_r3_df	(	const Array &	t1,
		const Array &	t2,
		const Array &	t3,
		const Array &	tau,
		Integrals< Array > &	ints
	)

compute_cs_ccsd_F()

template<typename Tile , typename Policy , typename Array = TA::DistArray<Tile, Policy>>

std::tuple<Array, Array, Array> mpqc::lcao::cc::compute_cs_ccsd_F	(	LCAOFactory< Tile, Policy > &	lcao_factory,
		const Array &	t1,
		const Array &	tau,
		bool	df
	)

compute closed shell one particle matrix of effective Hamiltonian of CCSD

Returns

std::tuple of FAB, FIA, FIJ

compute_cs_ccsd_F_OO() [1/2]

template<typename Array >

Array mpqc::lcao::cc::compute_cs_ccsd_F_OO	(	const Array &	f_oo,
		const Array &	f_ov,
		const Array &	g_ijab_bar,
		const Array &	g_ijka_bar,
		const Array &	tau,
		const Array &	t1
	)

Parameters

f_oo	<i|F|j>
f_ov	<i|F|a>
g_ijab_bar	2<i j|G|a b> - <j i|G|a b>
g_ijka_bar	2 <i j|G|k a> - <j i|G|k a>
tau	T2("a,b,i,j") + T1("a,i")*T1("b,j")
t1	CCSD T1 amplitude T1("a,i")

Returns

compute_cs_ccsd_F_OO() [2/2]

template<typename Array >

Array mpqc::lcao::cc::compute_cs_ccsd_F_OO	(	const Array &	F_oo,
		const Array &	f_ov,
		const Array &	g_ijka_bar,
		const Array &	t1
	)

Parameters

F_oo	CCSD intermediate F_oo
f_ov	<i|F|a>
g_ijka_bar	2 <i j|G|k a> - <j i|G|k a>
t1	CCSD T1 amplitude T1("a,i")

Returns

compute_cs_ccsd_F_oo()

template<typename Array >

Array mpqc::lcao::cc::compute_cs_ccsd_F_oo	(	const Array &	f_oo,
		const Array &	g_ijab_bar,
		const Array &	tau
	)

intermediates in solving T1 T2 amplitudes

Parameters

f_oo	<i|F|j>
g_ijab_bar	2<i j|G|a b> - <j i|G|a b>
tau	T2("a,b,i,j") + T1("a,i")*T1("b,j")

compute_cs_ccsd_F_ov()

template<typename Array >

Array mpqc::lcao::cc::compute_cs_ccsd_F_ov	(	const Array &	f_ov,
		const Array &	g_ijab_bar,
		const Array &	t1
	)

intermediates in solving T1 T2 amplitudes

Parameters

f_ov	<i|F|a>
g_ijab_bar	2<i j|G|a b> - <j i|G|a b>
t1	CCSD T1 amplitude T1("a,i")

compute_cs_ccsd_F_VV() [1/2]

template<typename Array >

Array mpqc::lcao::cc::compute_cs_ccsd_F_VV	(	const Array &	F_vv,
		const Array &	f_ov,
		const Array &	g_iabc_bar,
		const Array &	t1
	)

Parameters

F_vv	CCSD intermediate F_vv
f_ov	<i|F|a>
g_iabc_bar	2 <i a|G|b c> - <i a|G|c b>
t1	CCSD T1 amplitude T1("a,i")

Returns

compute_cs_ccsd_F_VV() [2/2]

template<typename Array >

Array mpqc::lcao::cc::compute_cs_ccsd_F_VV	(	const Array &	f_vv,
		const Array &	f_ov,
		const Array &	g_ijab_bar,
		const Array &	g_iabc_bar,
		const Array &	tau,
		const Array &	t1
	)

Parameters

f_vv	<a|F|b>
f_ov	<i|F|a>
g_ijab_bar	2<i j|G|a b> - <j i|G|a b>
g_iabc_bar	2 <i a|G|b c> - <i a|G|c b>
tau	T2("a,b,i,j") + T1("a,i")*T1("b,j")
t1	CCSD T1 amplitude T1("a,i")

Returns

compute_cs_ccsd_F_vv()

template<typename Array >

Array mpqc::lcao::cc::compute_cs_ccsd_F_vv	(	const Array &	f_vv,
		const Array &	g_ijab_bar,
		const Array &	tau
	)

Parameters

f_vv	<a|F|b>
g_ijab_bar	2<i j|G|a b> - <j i|G|a b>
tau	T2("a,b,i,j") + T1("a,i")*T1("b,j")

compute_cs_ccsd_r1()

template<typename Array >

Array mpqc::lcao::cc::compute_cs_ccsd_r1	(	const Array &	t1,
		const Array &	t2,
		const Array &	tau,
		cc::Integrals< Array > &	ints
	)

this file contains functions to compute spin-adapted closed-shell CCSD amplitude equation

computes closed-shell CCSD R1 residual

Parameters

t1	CCSD T1 amplitudes in T1("a,i")
t2	CCSD T2 amplitudes in T2("a,b,i,j")
tau	T2("a,b,i,j") + T1("a,i")*T1("b,j")
ints	cc::Integrals, requires Fia, Fij, Fab, Gijab, Giajb, Gijka and Giabc if u is not initialized
u	half transformed intermediates U("p,r,i,j") = (Tau("a,b,i,j")*Ca("q,a")*Ca("s,b"))*(p q|r s)

Returns

R1 residual, and update FIJ and FAB in ints

compute_cs_ccsd_r1_df()

template<typename Array >

Array mpqc::lcao::cc::compute_cs_ccsd_r1_df	(	const Array &	t1,
		const Array &	t2,
		const Array &	tau,
		cc::Integrals< Array > &	ints
	)

computes closed-shell CCSD R1 residual with density-fitting

Parameters

t1	CCSD T1 amplitudes in T1("a,i")
t2	CCSD T2 amplitudes in T2("a,b,i,j")
tau	T2("a,b,i,j") + T1("a,i")*T1("b,j")
ints	cc::Integrals, requires Fia, Fij, Fab, Gijab, Giajb, Xai, Xab, Xij

Returns

R1 residual, and update FIJ and FAB in ints

compute_cs_ccsd_r2()

template<typename Array >

Array mpqc::lcao::cc::compute_cs_ccsd_r2	(	const Array &	t1,
		const Array &	t2,
		const Array &	tau,
		const cc::Integrals< Array > &	ints
	)

computes closed-shell CCSD R2 residual

Parameters

t1	CCSD T1 amplitudes in T1("a,i")
t2	CCSD T2 amplitudes in T2("a,b,i,j")
tau	T2("a,b,i,j") + T1("a,i")*T1("b,j")
ints	cc::Integrals, requires Fia, FIJ, FAB, Gijab, Giajb, Gijka, Gijkl, Giabc and Gabcd if u is not initialized
u	half transformed intermediates U("p,r,i,j") = (Tau("a,b,i,j")*Ca("q,a")*Ca("s,b"))*(p q|r s)

Returns

R2 residual

if half transformed intermediates exsists

compute_cs_ccsd_r2_cp4_blocks()

template<typename Array >

Array mpqc::lcao::cc::compute_cs_ccsd_r2_cp4_blocks	(	const Array &	t1,
		const Array &	t2,
		const Array &	tau,
		Integrals< Array > &	ints
	)

compute_cs_ccsd_r2_df()

template<typename Array >

Array mpqc::lcao::cc::compute_cs_ccsd_r2_df	(	const Array &	t1,
		const Array &	t2,
		const Array &	tau,
		const cc::Integrals< Array > &	ints
	)

computes closed-shell CCSD R2 residual with density-fitting

Parameters

t1	CCSD T1 amplitudes in T1("a,i")
t2	CCSD T2 amplitudes in T2("a,b,i,j")
tau	T2("a,b,i,j") + T1("a,i")*T1("b,j")
ints	cc::Integrals, requires Fia, FIJ, FAB, Xai, Xab, Xij, Gijab, Giajb, Gijka, and Gijkl; Giabc and Gabcd are optional. If Giabc and Gabcd are not initialized, they will be evaluated with lazy density fitting. If U is initialized, Giabc and Gabcd won't be used.
u	half transformed intermediates U("p,r,i,j") = (Tau("a,b,i,j")*Ca("q,a")*Ca("s,b"))*(p q|r s)

Returns

R2 residual

if half transformed intermediate U is computed

if Gabcd is computed

compute Gabcd use DF on the fly for the last case, unless use CP

compute_cs_ccsd_W_AbCd()

template<typename Tile , typename Policy , typename Array = TA::DistArray<Tile, Policy>>

Array mpqc::lcao::cc::compute_cs_ccsd_W_AbCd	(	LCAOFactory< Tile, Policy > &	lcao_factory,
		const Array &	t1,
		const Array &	tau,
		bool	df
	)

compute_cs_ccsd_W_AbCi()

template<typename Tile , typename Policy , typename Array = TA::DistArray<Tile, Policy>>

Array mpqc::lcao::cc::compute_cs_ccsd_W_AbCi	(	LCAOFactory< Tile, Policy > &	lcao_factory,
		gaussian::AOFactory< Tile, Policy > &	ao_factory,
		const Array &	t1,
		const Array &	t2,
		const Array &	tau,
		const Array &	FIA,
		const Array &	W_AbCd,
		bool	df
	)

compute_cs_ccsd_W_AkCd()

template<typename Tile , typename Policy , typename Array = TA::DistArray<Tile, Policy>>

Array mpqc::lcao::cc::compute_cs_ccsd_W_AkCd	(	LCAOFactory< Tile, Policy > &	lcao_factory,
		const Array &	t1,
		bool	df
	)

compute_cs_ccsd_W_IaJb()

template<typename Tile , typename Policy , typename Array = TA::DistArray<Tile, Policy>>

Array mpqc::lcao::cc::compute_cs_ccsd_W_IaJb	(	LCAOFactory< Tile, Policy > &	lcao_factory,
		const Array &	t1,
		const Array &	t2,
		bool	df
	)

compute_cs_ccsd_W_IbAj()

template<typename Tile , typename Policy , typename Array = TA::DistArray<Tile, Policy>>

Array mpqc::lcao::cc::compute_cs_ccsd_W_IbAj	(	LCAOFactory< Tile, Policy > &	lcao_factory,
		const Array &	t1,
		const Array &	t2,
		bool	df
	)

compute_cs_ccsd_W_KaIj()

template<typename Tile , typename Policy , typename Array = TA::DistArray<Tile, Policy>>

Array mpqc::lcao::cc::compute_cs_ccsd_W_KaIj	(	LCAOFactory< Tile, Policy > &	lcao_factory,
		const Array &	t1,
		const Array &	t2,
		const Array &	tau,
		const Array &	FIA,
		const Array &	W_KlIj,
		bool	df
	)

compute_cs_ccsd_W_KlIc()

template<typename Tile , typename Policy , typename Array = TA::DistArray<Tile, Policy>>

Array mpqc::lcao::cc::compute_cs_ccsd_W_KlIc	(	LCAOFactory< Tile, Policy > &	lcao_factory,
		const Array &	t1,
		bool	df
	)

compute_cs_ccsd_W_KlIj()

template<typename Tile , typename Policy , typename Array = TA::DistArray<Tile, Policy>>

Array mpqc::lcao::cc::compute_cs_ccsd_W_KlIj	(	LCAOFactory< Tile, Policy > &	lcao_factory,
		const Array &	t1,
		const Array &	tau,
		bool	df
	)

compute_cs_ccsd_W_oooo()

template<typename Array >

Array mpqc::lcao::cc::compute_cs_ccsd_W_oooo	(	const Array &	g_ijkl,
		const Array &	g_ijka,
		const Array &	g_ijab,
		const Array &	tau,
		const Array &	t1
	)

intermediates in solving T1 T2 amplitudes

Parameters

g_ijkl	<i j|G|k l>
g_ijka	<i j|G|k a>
g_ijab	<i j|G|a b>
tau	T2("a,b,i,j") + T1("a,i")*T1("b,j")
t1	CCSD T1 amplitude T1("a,i")

Returns

W_oooo intermediate

compute_cs_ccsd_W_ooov()

template<typename Array >

Array mpqc::lcao::cc::compute_cs_ccsd_W_ooov	(	const Array &	g_ijka,
		const Array &	g_ijab,
		const Array &	t1
	)

Parameters

g_ijka	<i j|G|k a>
g_ijab	<i j|G|a b>
t1	CCSD T1 amplitude T1("a,i")

Returns

W_ooov intermediate

compute_cs_mp1_r2_df()

template<typename Array >

Array mpqc::lcao::cc::compute_cs_mp1_r2_df	(	const Array &	t2,
		const cc::Integrals< Array > &	ints
	)

computes closed-shell MP1 R2 residual with density-fitting

Parameters

t2	MP1 T2 amplitudes in T2("a,b,i,j")
ints	cc::Integrals, requires Fij, Fab, Gijab

Returns

R2 residual

compute_dcsdt_r3()

template<typename Array >

Array mpqc::lcao::cc::compute_dcsdt_r3	(	const Array &	t1,
		const Array &	t2,
		const Array &	t3,
		const Array &	tau,
		cc::Integrals< Array > &	ints
	)

compute_eom_intermediates()

template<typename Tile , typename Policy , typename Array = TA::DistArray<Tile, Policy>>

cc::Intermediates<Array> mpqc::lcao::cc::compute_eom_intermediates	(	LCAOFactory< Tile, Policy > &	lcao_factory,
		gaussian::AOFactory< Tile, Policy > &	ao_factory,
		const Array &	t2,
		const Array &	t1,
		bool	df,
		bool	reduced_abcd_memory,
		std::string	option
	)

remove all integrals to save memory since they are not needed for EOM evaluation

compute_pccsdt_r3()

template<typename Array >

Array mpqc::lcao::cc::compute_pccsdt_r3	(	const Array &	t1,
		const Array &	t2,
		const Array &	t3,
		const Array &	tau,
		cc::Integrals< Array > &	ints
	)

compute_rpa_r2()

template<typename Array >

Array mpqc::lcao::cc::compute_rpa_r2	(	const Array &	t1,
		const Array &	t2,
		const Array &	tau,
		Integrals< Array > &	ints
	)

iaR_laplace_transform()

template<typename Tile , typename Policy >

TA::DistArray<Tile, Policy> mpqc::lcao::cc::iaR_laplace_transform	(	const TA::DistArray< Tile, Policy > &	iaR,
		const TA::DistArray< Tile, Policy > &	Do,
		const TA::DistArray< Tile, Policy > &	Dv
	)

make_UO()

template<typename Tile , typename Policy >

TA::DistArray<Tile, Policy> mpqc::lcao::cc::make_UO	(	const TA::DistArray< Tile, Policy > &	t1,
		const TA::DistArray< Tile, Policy > &	Do,
		const TA::DistArray< Tile, Policy > &	Dv
	)

transforms all indices in <a|i> to "Laplace" basis

make_UOOo()

template<typename Tile , typename Policy >

TA::DistArray<Tile, Policy> mpqc::lcao::cc::make_UOOo	(	const TA::DistArray< Tile, Policy > &	cjkl,
		const TA::DistArray< Tile, Policy > &	Do,
		const TA::DistArray< Tile, Policy > &	Dv
	)

transforms (c,j,k) indices in <cj|kl> to "Laplace" basis

make_UUOO()

template<typename Tile , typename Policy >

TA::DistArray<Tile, Policy> mpqc::lcao::cc::make_UUOO	(	const TA::DistArray< Tile, Policy > &	abij,
		const TA::DistArray< Tile, Policy > &	Do,
		const TA::DistArray< Tile, Policy > &	Dv
	)

transforms all indices in <ab|ij> to "Laplace" basis

make_UUOo()

template<typename Tile , typename Policy >

TA::DistArray<Tile, Policy> mpqc::lcao::cc::make_UUOo	(	const TA::DistArray< Tile, Policy > &	t2,
		const TA::DistArray< Tile, Policy > &	Do,
		const TA::DistArray< Tile, Policy > &	Dv
	)

transforms (a,b,i) indices in <ab|ij> to "Laplace" basis

make_uUOO()

template<typename Tile , typename Policy >

TA::DistArray<Tile, Policy> mpqc::lcao::cc::make_uUOO	(	const TA::DistArray< Tile, Policy > &	t2,
		const TA::DistArray< Tile, Policy > &	Do,
		const TA::DistArray< Tile, Policy > &	Dv
	)

transforms (i,j,b) indices in <ab|ij> to "Laplace" basis

make_uUUO()

template<typename Tile , typename Policy >

TA::DistArray<Tile, Policy> mpqc::lcao::cc::make_uUUO	(	const TA::DistArray< Tile, Policy > &	dabi,
		const TA::DistArray< Tile, Policy > &	Do,
		const TA::DistArray< Tile, Policy > &	Dv
	)

transforms (a,b,i) indices in <da|bi> to "Laplace" basis

make_XUO()

template<typename Tile , typename Policy >

TA::DistArray<Tile, Policy> mpqc::lcao::cc::make_XUO	(	const TA::DistArray< Tile, Policy > &	Xai,
		const TA::DistArray< Tile, Policy > &	Do,
		const TA::DistArray< Tile, Policy > &	Dv
	)

transforms (a,i) indices in (X|ai) to "Laplace" basis

make_XuU()

template<typename Tile , typename Policy >

TA::DistArray<Tile, Policy> mpqc::lcao::cc::make_XuU	(	const TA::DistArray< Tile, Policy > &	Xab,
		const TA::DistArray< Tile, Policy > &	Do,
		const TA::DistArray< Tile, Policy > &	Dv
	)

transforms (b) index in (X|ab) to "Laplace" basis

ppl_contract()

template<typename Array , typename integral_struct >

Array mpqc::lcao::cc::ppl_contract	(	const Array &	tau,
		const integral_struct &	ints,
		const Array &	t1 = Array()
	)

Function to compute the PPL contraction in CCSD Needs CP factor matrices and a transformed DF integral tensor

Parameters

[in]	tau	tau in CCSD r2 residual
[in]	ints	CCSD integrals
[in]	t1	Array() if T1 is initialized this will compute the second term in B will run if reduced_abcd_memory=false

Returns

b_abij PPL contracted contraction

ppl_contract_r3()

template<typename Array , typename integral_struct >

Array mpqc::lcao::cc::ppl_contract_r3	(	const Array &	t3,
		const integral_struct &	ints
	)

ppl_contract_r3_reblock()

template<typename Array , typename integral_struct >

Array mpqc::lcao::cc::ppl_contract_r3_reblock	(	const Array &	t3,
		const integral_struct &	ints
	)

ppl_contract_reblock()

template<typename Array , typename integral_struct >

Array mpqc::lcao::cc::ppl_contract_reblock	(	const Array &	tau,
		const integral_struct &	ints,
		const Array &	t1 = Array()
	)

Function to compute the PPL contraction in CCSD Needs CP factor matrices and a transformed DF integral tensor This function has reblocking in the mixed contraction

Parameters

[in]	tau	tau in CCSD r2 residual
[in]	ints	CCSD integrals
[in]	t1	Array() if T1 is initialized this will compute the second term in B will run if reduced_abcd_memory=false

Returns

b_abij PPL contracted tensor

print_um_info()

void mpqc::lcao::cc::print_um_info ( std::string  id = std::string("unknown") )

inline

Variable Documentation

chemistry_qc_lcao_cc_forcelink

mpqc::ForceLink<CCSD<>, CCSD_T<>, EOM_CCSD<>, GammaPointCCSD<> > mpqc::lcao::cc::chemistry_qc_lcao_cc_forcelink

chemistry_qc_lcao_ccsdt_forcelink

mpqc::ForceLink<CCSDT<> > mpqc::lcao::cc::chemistry_qc_lcao_ccsdt_forcelink