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

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

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

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