Documentation

template<typename Tile>
class mpqc::lcao::CCSD_T_F12< Tile >

CCSD(T)F12 class.

KeyVal type: CCSD(T)F12

Public Member Functions
	CCSD_T_F12 (const KeyVal &kv)

virtual	~CCSD_T_F12 ()

void	obsolete () override

Public Member Functions inherited from mpqc::lcao::cc::CCSD_T< Tile, Policy >
	CCSD_T (const KeyVal &kv)

virtual	~CCSD_T ()

void	obsolete () override

double	triples_energy () const

Public Member Functions inherited from mpqc::lcao::CCSD_F12< Tile >
	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 Member Functions
void	evaluate (Energy *result) override

Protected Member Functions inherited from mpqc::lcao::cc::CCSD_T< Tile, Policy >
void	compute_ccsd_t ()

void	evaluate (Energy *result) override

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)

Additional Inherited Members
Public Types inherited from mpqc::lcao::cc::CCSD_T< Tile, Policy >
using	TArray = TA::DistArray< Tile, Policy >

using	block = TA::container::svector< std::size_t >

Public Types inherited from mpqc::lcao::CCSD_F12< Tile >
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 >

Protected Attributes inherited from mpqc::lcao::CCSD_F12< Tile >
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...

Constructor & Destructor Documentation

◆ CCSD_T_F12()

template<typename Tile >

mpqc::lcao::CCSD_T_F12< Tile >::CCSD_T_F12 ( const KeyVal & kv )

inline

KeyVal constructor

Parameters

kv	KeyVal keywords : inherit all keywords from CCSD_T and CCSDF12

◆ ~CCSD_T_F12()

template<typename Tile >

virtual mpqc::lcao::CCSD_T_F12< Tile >::~CCSD_T_F12 ( )

inlinevirtual

Member Function Documentation

◆ evaluate()

template<typename Tile >

void mpqc::lcao::CCSD_T_F12< Tile >::evaluate ( Energy * result )

inlineoverrideprotected

◆ obsolete()

template<typename Tile >

void mpqc::lcao::CCSD_T_F12< Tile >::obsolete ( )

inlineoverride

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

mpqc/chemistry/qc/lcao/f12/ccsd_t_f12.h

Documentation

template<typename Tile> class mpqc::lcao::CCSD_T_F12< Tile >

Public Member Functions

Protected Member Functions

Additional Inherited Members

Constructor & Destructor Documentation

◆ CCSD_T_F12()

◆ ~CCSD_T_F12()

Member Function Documentation

◆ evaluate()

◆ obsolete()

template<typename Tile>
class mpqc::lcao::CCSD_T_F12< Tile >