Documentation

Public Types

using Policy = TA::SparsePolicy

using TArray = TA::DistArray< Tile, Policy >

using DirectArray = typename CCSD< Tile, Policy >::AOFactory::DirectTArray

using LCAOFactoryType = LCAOFactory< Tile, Policy >

using real_t = typename Tile::scalar_type

using Matrix = RowMatrix< real_t >

Public Types inherited from mpqc::lcao::cc::CCSD< Tile, Policy >

using TArray = TA::DistArray< Tile, Policy >

using AOFactory = gaussian::AOFactory< Tile, Policy >

Public Types inherited from mpqc::lcao::LCAOWavefunction< Tile, Policy >

using AOFactoryType = gaussian::AOFactory< Tile, Policy >

using ArrayType = typename AOFactoryType::TArray

using DirectTArray = typename AOFactoryType::DirectTArray

using LCAOFactoryType = LCAOFactory< Tile, Policy >

Public Member Functions

CCSD_F12 (const KeyVal &kv)

virtual ~CCSD_F12 ()

void evaluate (Energy *result) override

void obsolete () override

Public Member Functions inherited from mpqc::lcao::cc::CCSD< Tile, Policy >

CCSD ()=default

CCSD (const KeyVal &kv)

virtual ~CCSD ()

void obsolete () override

TArray t1 () const

TArray t2 () const

bool is_df () const

bool is_cp_ccsdt () const

double cp_ccsdt_precision () const

double cp_ccsdt_rank () const

bool is_reduced_abcd_memory () const

void set_t1 (const TArray &t1)

void set_t2 (const TArray &t2)

bool verbose () const

void set_target_precision (double precision)

const AOFactory::DirectTArray & get_direct_ao_integral () const

Public Member Functions inherited from mpqc::lcao::LCAOWavefunction< Tile, Policy >

LCAOWavefunction (const KeyVal &kv)

The KeyVal constructor. More...

virtual ~LCAOWavefunction ()=default

LCAOFactoryType & lcao_factory ()

const LCAOFactoryType & lcao_factory () const

AOFactoryType & ao_factory ()

const AOFactoryType & ao_factory () const

void obsolete () override

virtual void init_sdref (std::shared_ptr< lcao::Wavefunction > ref_wfn, double target_ref_precision)

initializes the orbital spaces associated with a (closed-shell, for now) single-determinant reference state More...

const std::shared_ptr< const ::mpqc::utility::TRange1Engine > & trange1_engine () const

bool is_frozen_core () const

int charge () const

size_t occ_block () const

size_t unocc_block () const

auto localizer () const

auto cluster_occupied_orbitals () const

Protected Attributes

bool cabs_singles_

double f12_energy_

double singles_energy_

std::string method_

Protected Attributes inherited from mpqc::lcao::cc::CCSD< Tile, Policy >

TArray T1_

protected members More...

TArray T2_

KeyVal kv_

std::string solver_str_

std::shared_ptr<::mpqc::cc::Solver< TArray > > solver_

std::shared_ptr< Wavefunction > ref_wfn_

AOFactory::DirectTArray direct_ao_array_

bool df_

bool reduced_abcd_memory_ = false

std::string method_

std::size_t max_iter_

double target_precision_

double computed_precision_ = std::numeric_limits<double>::max()

bool verbose_

double ccsd_corr_energy_

bool cp_ccsd_

bool cp_ccsd_t_

double cp3_precision_

double cp4_precision_

double cp3_rank_

double cp4_rank_

bool cp4_on_

bool cp_ps_

bool cp_robust_

double rank_block_factor_

int had_block_size_

bool ta_als_ = false

bool zero_t1_

std::string approximation_

double alpha_

double beta_

bool RPA_with_exchange_

std::shared_ptr< const EigenVector< typename Tile::numeric_type > > f_pq_diagonal_

diagonal elements of the Fock matrix (not necessarily the eigenvalues) More...

Additional Inherited Members

Protected Member Functions inherited from mpqc::lcao::cc::CCSD< Tile, Policy >

bool can_evaluate (Energy *energy) override

void evaluate (Energy *energy) override

double compute_ccsd (TArray &t1, TArray &t2)

double compute_rpa_ccsd (TArray &t1, TArray &t2)

std::shared_ptr< const EigenVector< typename Tile::numeric_type > > orbital_energy ()

void set_orbital_energy (const EigenVector< typename Tile::numeric_type > &orbital_energy)

const TArray get_Xab ()

get three center integral (X|ab) More...

const TArray get_Xij ()

get three center integral (X|ij) More...

const TArray get_Xai ()

get three center integral (X|ai) More...

virtual const TArray get_ijab ()

<ij|ab> More...

virtual const TArray get_ijkl ()

<ij|kl> More...

virtual const TArray get_abcd ()

<ab|cd> More...

virtual const TArray get_iabc ()

<ia|bc> More...

virtual const TArray get_iajb ()

<ia|jb> More...

virtual const TArray get_ijka ()

<ij|ka> More...

virtual const TArray get_fock_ia ()

<i|f|a> More...

virtual const TArray get_fock_ij ()

<i|f|j> More...

virtual const TArray get_fock_ab ()

<a|f|b> More...

virtual const TArray get_fock_pq ()

<p|f|q> More...

Protected Member Functions inherited from mpqc::lcao::LCAOWavefunction< Tile, Policy >

std::tuple< Eigen::VectorXd, TA::DistArray< Tile, Policy > > compute_canonical_occupied_orbitals (bool use_df=true) const

std::unique_ptr< Eigen::VectorXd > compute_diagonal_fpq (bool df)

computes the MO-basis Fock matrix and extracts the diagonal elements More...

void init_closed_shell_cabs_svd ()

void init_closed_shell_dualbasis_cabs_svd (std::string ri_method)

Member Typedef Documentation

◆ DirectArray

◆ LCAOFactoryType

◆ Matrix

◆ Policy

◆ real_t

◆ TArray

Constructor & Destructor Documentation

◆ CCSD_F12()

◆ ~CCSD_F12()

Member Function Documentation

◆ evaluate()

◆ obsolete()

Member Data Documentation

◆ cabs_singles_

◆ f12_energy_

◆ method_

◆ singles_energy_

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

• mpqc/chemistry/qc/lcao/f12/ccsd_f12.h