MPQC: mpqc::lcao::cc::Integrals< Array > Struct Template Reference

Class List

Documentation

template<typename Array>
struct mpqc::lcao::cc::Integrals< Array >

Structure to hold integrals needed to compute CCSD amplitudes

Public Types
using	element_type = typename Array::element_type

using	policy_type = typename Array::policy_type

using	Tensor = typename Array::value_type

Public Member Functions
	Integrals ()=default

	~Integrals ()

void	clear_vecs ()

Public Attributes
Array	Fia

Array	Fij

Array	Fab

Array	FIJ

Array	FAB

Array	Gabcd

Array	Gijab

Array	Gijkl

Array	Giajb

Array	Giabc

Array	Gijka

Array	Xai

Array	Xij

Array	Xab

Array	Ci

Array	Ca

std::vector< Array >	Xab_factors

std::vector< Array >	Xij_factors

std::vector< Array >	CP_aiR_factors

std::unique_ptr< std::vector< Array > >	Rab_ab

std::unique_ptr< std::vector< Array > >	Rai_ab

std::unique_ptr< std::vector< Array > >	Rab_ij

std::unique_ptr< std::vector< Array > >	Rij_ij

std::unique_ptr< std::vector< Array > >	Rai_ij

std::vector< Array >	facts_iabc

Array	diag_had_block

Array	diag_unocc_reblock

bool	cp4_on_ = true

bool	cp3_on_ = false

bool	cp_ccsd = false

bool	cp_reblock = true

bool	rpa_exchange = false

bool	cp_ps_on_ = false

bool	cp_robust_on_ = false

int	cp_rank_ab_ = 0

int	cp_rank_ij_ = 0

std::string	approximation = ""

double	alpha = 1.0

double	beta = 1.0

double	gamma = 1.0

double	eta = 1.0

double	delta = 1.0

Array	t2_singlet

Array	t2_triplet

Array	r2_singlet

Array	r2_triplet

Array	u

Member Typedef Documentation

◆ element_type

template<typename Array >

using mpqc::lcao::cc::Integrals< Array >::element_type = typename Array::element_type

◆ policy_type

template<typename Array >

using mpqc::lcao::cc::Integrals< Array >::policy_type = typename Array::policy_type

◆ Tensor

template<typename Array >

using mpqc::lcao::cc::Integrals< Array >::Tensor = typename Array::value_type

Constructor & Destructor Documentation

◆ Integrals()

template<typename Array >

mpqc::lcao::cc::Integrals< Array >::Integrals ( )

default

◆ ~Integrals()

template<typename Array >

mpqc::lcao::cc::Integrals< Array >::~Integrals ( )

inline

Member Function Documentation

◆ clear_vecs()

template<typename Array >

void mpqc::lcao::cc::Integrals< Array >::clear_vecs ( )

inline

Member Data Documentation

◆ alpha

template<typename Array >

double mpqc::lcao::cc::Integrals< Array >::alpha = 1.0

◆ approximation

template<typename Array >

std::string mpqc::lcao::cc::Integrals< Array >::approximation = ""

◆ beta

template<typename Array >

double mpqc::lcao::cc::Integrals< Array >::beta = 1.0

◆ Ca

template<typename Array >

Array mpqc::lcao::cc::Integrals< Array >::Ca

◆ Ci

template<typename Array >

Array mpqc::lcao::cc::Integrals< Array >::Ci

◆ cp3_on_

template<typename Array >

bool mpqc::lcao::cc::Integrals< Array >::cp3_on_ = false

◆ cp4_on_

template<typename Array >

bool mpqc::lcao::cc::Integrals< Array >::cp4_on_ = true

◆ CP_aiR_factors

template<typename Array >

std::vector<Array> mpqc::lcao::cc::Integrals< Array >::CP_aiR_factors

◆ cp_ccsd

template<typename Array >

bool mpqc::lcao::cc::Integrals< Array >::cp_ccsd = false

◆ cp_ps_on_

template<typename Array >

bool mpqc::lcao::cc::Integrals< Array >::cp_ps_on_ = false

◆ cp_rank_ab_

template<typename Array >

int mpqc::lcao::cc::Integrals< Array >::cp_rank_ab_ = 0

◆ cp_rank_ij_

template<typename Array >

int mpqc::lcao::cc::Integrals< Array >::cp_rank_ij_ = 0

◆ cp_reblock

template<typename Array >

bool mpqc::lcao::cc::Integrals< Array >::cp_reblock = true

◆ cp_robust_on_

template<typename Array >

bool mpqc::lcao::cc::Integrals< Array >::cp_robust_on_ = false

◆ delta

template<typename Array >

double mpqc::lcao::cc::Integrals< Array >::delta = 1.0

◆ diag_had_block

template<typename Array >

Array mpqc::lcao::cc::Integrals< Array >::diag_had_block

◆ diag_unocc_reblock

template<typename Array >

Array mpqc::lcao::cc::Integrals< Array >::diag_unocc_reblock

◆ eta

template<typename Array >

double mpqc::lcao::cc::Integrals< Array >::eta = 1.0

◆ Fab

template<typename Array >

Array mpqc::lcao::cc::Integrals< Array >::Fab

◆ FAB

template<typename Array >

Array mpqc::lcao::cc::Integrals< Array >::FAB

◆ facts_iabc

template<typename Array >

std::vector<Array> mpqc::lcao::cc::Integrals< Array >::facts_iabc

◆ Fia

template<typename Array >

Array mpqc::lcao::cc::Integrals< Array >::Fia

◆ Fij

template<typename Array >

Array mpqc::lcao::cc::Integrals< Array >::Fij

◆ FIJ

template<typename Array >

Array mpqc::lcao::cc::Integrals< Array >::FIJ

◆ Gabcd

template<typename Array >

Array mpqc::lcao::cc::Integrals< Array >::Gabcd

◆ gamma

template<typename Array >

double mpqc::lcao::cc::Integrals< Array >::gamma = 1.0

◆ Giabc

template<typename Array >

Array mpqc::lcao::cc::Integrals< Array >::Giabc

◆ Giajb

template<typename Array >

Array mpqc::lcao::cc::Integrals< Array >::Giajb

◆ Gijab

template<typename Array >

Array mpqc::lcao::cc::Integrals< Array >::Gijab

◆ Gijka

template<typename Array >

Array mpqc::lcao::cc::Integrals< Array >::Gijka

◆ Gijkl

template<typename Array >

Array mpqc::lcao::cc::Integrals< Array >::Gijkl

◆ r2_singlet

template<typename Array >

Array mpqc::lcao::cc::Integrals< Array >::r2_singlet

◆ r2_triplet

template<typename Array >

Array mpqc::lcao::cc::Integrals< Array >::r2_triplet

◆ Rab_ab

template<typename Array >

std::unique_ptr<std::vector<Array> > mpqc::lcao::cc::Integrals< Array >::Rab_ab

Initial value:

=

std::make_unique<std::vector<Array>>()

◆ Rab_ij

template<typename Array >

std::unique_ptr<std::vector<Array> > mpqc::lcao::cc::Integrals< Array >::Rab_ij

Initial value:

=

std::make_unique<std::vector<Array>>()

◆ Rai_ab

template<typename Array >

std::unique_ptr<std::vector<Array> > mpqc::lcao::cc::Integrals< Array >::Rai_ab

Initial value:

=

std::make_unique<std::vector<Array>>()

◆ Rai_ij

template<typename Array >

std::unique_ptr<std::vector<Array> > mpqc::lcao::cc::Integrals< Array >::Rai_ij

Initial value:

=

std::make_unique<std::vector<Array>>()

◆ Rij_ij

template<typename Array >

std::unique_ptr<std::vector<Array> > mpqc::lcao::cc::Integrals< Array >::Rij_ij

Initial value:

=

std::make_unique<std::vector<Array>>()

◆ rpa_exchange

template<typename Array >

bool mpqc::lcao::cc::Integrals< Array >::rpa_exchange = false

◆ t2_singlet

template<typename Array >

Array mpqc::lcao::cc::Integrals< Array >::t2_singlet

◆ t2_triplet

template<typename Array >

Array mpqc::lcao::cc::Integrals< Array >::t2_triplet

◆ u

template<typename Array >

Array mpqc::lcao::cc::Integrals< Array >::u

◆ Xab

template<typename Array >

Array mpqc::lcao::cc::Integrals< Array >::Xab

◆ Xab_factors

template<typename Array >

std::vector<Array> mpqc::lcao::cc::Integrals< Array >::Xab_factors

◆ Xai

template<typename Array >

Array mpqc::lcao::cc::Integrals< Array >::Xai

◆ Xij

template<typename Array >

Array mpqc::lcao::cc::Integrals< Array >::Xij

◆ Xij_factors

template<typename Array >

std::vector<Array> mpqc::lcao::cc::Integrals< Array >::Xij_factors

The documentation for this struct was generated from the following file:

mpqc/chemistry/qc/lcao/cc/cc_integrals.h