Collaboration diagram for mpqc::lcao::cc::CCSD< Tile, Policy >:

[legend]

Documentation

template<typename Tile, typename Policy>
class mpqc::lcao::cc::CCSD< Tile, Policy >

CCSD class that computed CCSD energy

Public Types
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 ()=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
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)

Protected Attributes
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...

Member Typedef Documentation

◆ AOFactory

template<typename Tile , typename Policy >

using mpqc::lcao::cc::CCSD< Tile, Policy >::AOFactory = gaussian::AOFactory<Tile, Policy>

◆ TArray

template<typename Tile , typename Policy >

using mpqc::lcao::cc::CCSD< Tile, Policy >::TArray = TA::DistArray<Tile, Policy>

Constructor & Destructor Documentation

◆ CCSD() [1/2]

template<typename Tile , typename Policy >

mpqc::lcao::cc::CCSD< Tile, Policy >::CCSD ( )

default

◆ CCSD() [2/2]

template<typename Tile , typename Policy >

mpqc::lcao::cc::CCSD< Tile, Policy >::CCSD ( const KeyVal & kv )

inlineexplicit

KeyVal constructor

Parameters

kv	the KeyVal object; it will be queried for all keywords of LCAOWavefunction<Tile,Policy> and the Solver class determined by keyword `solver` (see below), as well as the following additional keywords:

Keyword	Type	Default	Description
`ref`	Wavefunction	`none`	a reference Wavefunction; currently it needs to provide Energy and satisfy requirements for LCAOWavefunction::init_sdref (i.e. provide either CanonicalOrbitalSpace or PopulatedOrbitalSpace)
`method`	string	`df` if `df_basis` is provided, `direct` otherwise	method to compute the CCSD residual; valid choices are: `standard` (uses 4-index MO integrals throughout) `direct` (uses 4-index MO integrals with up to 3 unoccupied indices, and 4-center AO integrals) `df` (approximates 4-index MO integrals using density fitting) `direct_df` (hybrid between `df` and `direct` that avoids storing MO integrals with 3 unoccupied indices by using DF, see DOI 10.1021/acs.jpca.6b10150 for details) `reduced_scaling` (approximates 4-index MO integrals using DF and Canonical Polyadic tensor decompositions to reduce the formal scaling of CCSD)
`max_iter`	int	`30`	maxmium number of solver iterations
`solver`	string	`jacobi_diis`	specifies the CCSD solver; valid choices are `jacobi_diis` (combination of Jacobi update and DIIS) and `pno` (simulated PNO solver; only valid if `method` is set to `df` or `direct_df` ); `kv` will also be used to construct the Solver object, hence it will be queried for the corresponding keywords.
`verbose`	bool	`false`	if print more information in CCSD iteration
`reduced_abcd_memory`	bool	`true`	if `method==standard` , avoid storing an extra abcd intermediate at the cost of increased FLOPs; if `method==df` , avoid storage of (ab\|cd) integral in favor of lazy evaluation in batches
`approximation`	string	`none`	approximation to the residual equations to employ (valid choices are `none` [no approximation, i.e. CCSD], `DCSD`, `pCCSD`, `dRPA` @ 2CC )
`ccsd_gpu`	bool	false	if true will compute T2*Wabcd on GPU, available only when TiledArray is enabled with CUDA
`cp_ccsd`	bool	`false`	if `method==df` OR `method==reduced_scaling` compute Xab integrals using CP decomposition
`cp_ccsd_t`	bool	`false`	Only will enable if `cp_ccsd==true`. Compute CCSD(T) using CP decomposed integrals?
`cp3_rank`	double	`3.0`	CP3 rank set to number of auxiliary basis functions times `cp3_rank`
`cp4_rank`	double	`0.6`	CP4 rank set to number of auxiliary basis functions times `cp4_rank`
`cp3_precision`	double	`0.1`	ALS threshold for CP decomposition
`cp4_precision`	double	`0.1`	ALS threshold for CP decomposition
`cp_ps`	bool	`false`	Should the particle particle ladder term be computed using the CP-PS approach?
`cp_robust`	bool	`false`	Should the particle particle ladder term be computed using the CP-Robust approach? Isn't enabled if `cp_ps==true`
`rank_block_factor`	double	`1.0`	Blocking of the rank dimension is `rank_block_factor` times the auxiliary block size
`had_block_size`	int	`-1`	New block size for the ab dimensions of the Xab CP decomposition. If new block size is the same as the old block size, no reblocking occurs.
`cp4_on_`	bool	`false`	if method==reduced_scaling Should one use the CP4 section of the code.
`RPA_with_exchange`	bool	`false`	if true, the calculation done is ringCCD (or RPA with exchange) and if false direct-ring CCD(drCCD or dRPA)
`zero_t1`	bool	`false`	make T1= 0

◆ ~CCSD()

template<typename Tile , typename Policy >

virtual mpqc::lcao::cc::CCSD< Tile, Policy >::~CCSD ( )

inlinevirtual

Member Function Documentation

◆ can_evaluate()

template<typename Tile , typename Policy >

bool mpqc::lcao::cc::CCSD< Tile, Policy >::can_evaluate ( Energy * energy )

inlineoverrideprotected

◆ compute_ccsd()

template<typename Tile , typename Policy >

double mpqc::lcao::cc::CCSD< Tile, Policy >::compute_ccsd	(	TArray &	t1,
		TArray &	t2
	)

protected

function that compute CCSD energy,

Parameters

t1	T1 amplitudes, return converged T1 amplitudes
t2	T2 amplitudes, return converged T2 amplitudes

Returns: double converged CCSD energy

decide if to initialize Gabcd and Giabc

◆ compute_rpa_ccsd()

template<typename Tile , typename Policy >

double mpqc::lcao::cc::CCSD< Tile, Policy >::compute_rpa_ccsd	(	TArray &	t1,
		TArray &	t2
	)

protected

decide if to initialize Gabcd and Giabc

◆ cp_ccsdt_precision()

template<typename Tile , typename Policy >

double mpqc::lcao::cc::CCSD< Tile, Policy >::cp_ccsdt_precision ( ) const

inline

◆ cp_ccsdt_rank()

template<typename Tile , typename Policy >

double mpqc::lcao::cc::CCSD< Tile, Policy >::cp_ccsdt_rank ( ) const

inline

◆ evaluate()

template<typename Tile , typename Policy >

void mpqc::lcao::cc::CCSD< Tile, Policy >::evaluate ( Energy * energy )

overrideprotected

◆ get_abcd()

template<typename Tile , typename Policy >

virtual const TArray mpqc::lcao::cc::CCSD< Tile, Policy >::get_abcd ( )

inlineprotectedvirtual

<ab|cd>

◆ get_direct_ao_integral()

template<typename Tile , typename Policy >

const AOFactory::DirectTArray& mpqc::lcao::cc::CCSD< Tile, Policy >::get_direct_ao_integral ( ) const

inline

◆ get_fock_ab()

template<typename Tile , typename Policy >

virtual const TArray mpqc::lcao::cc::CCSD< Tile, Policy >::get_fock_ab ( )

inlineprotectedvirtual

<a|f|b>

◆ get_fock_ia()

template<typename Tile , typename Policy >

virtual const TArray mpqc::lcao::cc::CCSD< Tile, Policy >::get_fock_ia ( )

inlineprotectedvirtual

<i|f|a>

◆ get_fock_ij()

template<typename Tile , typename Policy >

virtual const TArray mpqc::lcao::cc::CCSD< Tile, Policy >::get_fock_ij ( )

inlineprotectedvirtual

<i|f|j>

◆ get_fock_pq()

template<typename Tile , typename Policy >

virtual const TArray mpqc::lcao::cc::CCSD< Tile, Policy >::get_fock_pq ( )

inlineprotectedvirtual

<p|f|q>

◆ get_iabc()

template<typename Tile , typename Policy >

virtual const TArray mpqc::lcao::cc::CCSD< Tile, Policy >::get_iabc ( )

inlineprotectedvirtual

<ia|bc>

◆ get_iajb()

template<typename Tile , typename Policy >

virtual const TArray mpqc::lcao::cc::CCSD< Tile, Policy >::get_iajb ( )

inlineprotectedvirtual

<ia|jb>

◆ get_ijab()

template<typename Tile , typename Policy >

virtual const TArray mpqc::lcao::cc::CCSD< Tile, Policy >::get_ijab ( )

inlineprotectedvirtual

<ij|ab>

◆ get_ijka()

template<typename Tile , typename Policy >

virtual const TArray mpqc::lcao::cc::CCSD< Tile, Policy >::get_ijka ( )

inlineprotectedvirtual

<ij|ka>

◆ get_ijkl()

template<typename Tile , typename Policy >

virtual const TArray mpqc::lcao::cc::CCSD< Tile, Policy >::get_ijkl ( )

inlineprotectedvirtual

<ij|kl>

◆ get_Xab()

template<typename Tile , typename Policy >

const TArray mpqc::lcao::cc::CCSD< Tile, Policy >::get_Xab ( )

inlineprotected

get three center integral (X|ab)

utility functions that computes integrals

◆ get_Xai()

template<typename Tile , typename Policy >

const TArray mpqc::lcao::cc::CCSD< Tile, Policy >::get_Xai ( )

inlineprotected

get three center integral (X|ai)

◆ get_Xij()

template<typename Tile , typename Policy >

const TArray mpqc::lcao::cc::CCSD< Tile, Policy >::get_Xij ( )

inlineprotected

get three center integral (X|ij)

◆ is_cp_ccsdt()

template<typename Tile , typename Policy >

bool mpqc::lcao::cc::CCSD< Tile, Policy >::is_cp_ccsdt ( ) const

inline

◆ is_df()

template<typename Tile , typename Policy >

bool mpqc::lcao::cc::CCSD< Tile, Policy >::is_df ( ) const

inline

◆ is_reduced_abcd_memory()

template<typename Tile , typename Policy >

bool mpqc::lcao::cc::CCSD< Tile, Policy >::is_reduced_abcd_memory ( ) const

inline

◆ obsolete()

template<typename Tile , typename Policy >

void mpqc::lcao::cc::CCSD< Tile, Policy >::obsolete ( )

inlineoverride

◆ orbital_energy()

template<typename Tile , typename Policy >

std::shared_ptr<const EigenVector<typename Tile::numeric_type> > mpqc::lcao::cc::CCSD< Tile, Policy >::orbital_energy ( )

inlineprotected

Accesses the orbital energies, i.e. the diagonal elements of the Fock matrix

Returns: the diagonal elements of the Fock matrix

Exceptions

ProgrammingError if orbitals were localized, hence the Fock matrix is not diagonal

◆ set_orbital_energy()

template<typename Tile , typename Policy >

void mpqc::lcao::cc::CCSD< Tile, Policy >::set_orbital_energy ( const EigenVector< typename Tile::numeric_type > & orbital_energy )

inlineprotected

◆ set_t1()

template<typename Tile , typename Policy >

void mpqc::lcao::cc::CCSD< Tile, Policy >::set_t1 ( const TArray & t1 )

inline

◆ set_t2()

template<typename Tile , typename Policy >

void mpqc::lcao::cc::CCSD< Tile, Policy >::set_t2 ( const TArray & t2 )

inline

◆ set_target_precision()

template<typename Tile , typename Policy >

void mpqc::lcao::cc::CCSD< Tile, Policy >::set_target_precision ( double precision )

inline

◆ t1()

template<typename Tile , typename Policy >

TArray mpqc::lcao::cc::CCSD< Tile, Policy >::t1 ( ) const

inline

◆ t2()

template<typename Tile , typename Policy >

TArray mpqc::lcao::cc::CCSD< Tile, Policy >::t2 ( ) const

inline

◆ verbose()

template<typename Tile , typename Policy >

bool mpqc::lcao::cc::CCSD< Tile, Policy >::verbose ( ) const

inline

Member Data Documentation

◆ alpha_

template<typename Tile , typename Policy >

double mpqc::lcao::cc::CCSD< Tile, Policy >::alpha_

protected

◆ approximation_

template<typename Tile , typename Policy >

std::string mpqc::lcao::cc::CCSD< Tile, Policy >::approximation_

protected

◆ beta_

template<typename Tile , typename Policy >

double mpqc::lcao::cc::CCSD< Tile, Policy >::beta_

protected

◆ ccsd_corr_energy_

template<typename Tile , typename Policy >

double mpqc::lcao::cc::CCSD< Tile, Policy >::ccsd_corr_energy_

protected

◆ computed_precision_

template<typename Tile , typename Policy >

double mpqc::lcao::cc::CCSD< Tile, Policy >::computed_precision_ = std::numeric_limits<double>::max()

protected

◆ cp3_precision_

template<typename Tile , typename Policy >

double mpqc::lcao::cc::CCSD< Tile, Policy >::cp3_precision_

protected

◆ cp3_rank_

template<typename Tile , typename Policy >

double mpqc::lcao::cc::CCSD< Tile, Policy >::cp3_rank_

protected

◆ cp4_on_

template<typename Tile , typename Policy >

bool mpqc::lcao::cc::CCSD< Tile, Policy >::cp4_on_

protected

◆ cp4_precision_

template<typename Tile , typename Policy >

double mpqc::lcao::cc::CCSD< Tile, Policy >::cp4_precision_

protected

◆ cp4_rank_

template<typename Tile , typename Policy >

double mpqc::lcao::cc::CCSD< Tile, Policy >::cp4_rank_

protected

◆ cp_ccsd_

template<typename Tile , typename Policy >

bool mpqc::lcao::cc::CCSD< Tile, Policy >::cp_ccsd_

protected

◆ cp_ccsd_t_

template<typename Tile , typename Policy >

bool mpqc::lcao::cc::CCSD< Tile, Policy >::cp_ccsd_t_

protected

◆ cp_ps_

template<typename Tile , typename Policy >

bool mpqc::lcao::cc::CCSD< Tile, Policy >::cp_ps_

protected

◆ cp_robust_

template<typename Tile , typename Policy >

bool mpqc::lcao::cc::CCSD< Tile, Policy >::cp_robust_

protected

◆ df_

template<typename Tile , typename Policy >

bool mpqc::lcao::cc::CCSD< Tile, Policy >::df_

protected

◆ direct_ao_array_

template<typename Tile , typename Policy >

AOFactory::DirectTArray mpqc::lcao::cc::CCSD< Tile, Policy >::direct_ao_array_

protected

◆ f_pq_diagonal_

template<typename Tile , typename Policy >

std::shared_ptr<const EigenVector<typename Tile::numeric_type> > mpqc::lcao::cc::CCSD< Tile, Policy >::f_pq_diagonal_

protected

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

◆ had_block_size_

template<typename Tile , typename Policy >

int mpqc::lcao::cc::CCSD< Tile, Policy >::had_block_size_

protected

◆ kv_

template<typename Tile , typename Policy >

KeyVal mpqc::lcao::cc::CCSD< Tile, Policy >::kv_

protected

◆ max_iter_

template<typename Tile , typename Policy >

std::size_t mpqc::lcao::cc::CCSD< Tile, Policy >::max_iter_

protected

◆ method_

template<typename Tile , typename Policy >

std::string mpqc::lcao::cc::CCSD< Tile, Policy >::method_

protected

◆ rank_block_factor_

template<typename Tile , typename Policy >

double mpqc::lcao::cc::CCSD< Tile, Policy >::rank_block_factor_

protected

◆ reduced_abcd_memory_

template<typename Tile , typename Policy >

bool mpqc::lcao::cc::CCSD< Tile, Policy >::reduced_abcd_memory_ = false

protected

◆ ref_wfn_

template<typename Tile , typename Policy >

std::shared_ptr<Wavefunction> mpqc::lcao::cc::CCSD< Tile, Policy >::ref_wfn_

protected

◆ RPA_with_exchange_

template<typename Tile , typename Policy >

bool mpqc::lcao::cc::CCSD< Tile, Policy >::RPA_with_exchange_

protected

◆ solver_

template<typename Tile , typename Policy >

std::shared_ptr<::mpqc::cc::Solver<TArray> > mpqc::lcao::cc::CCSD< Tile, Policy >::solver_

protected

◆ solver_str_

template<typename Tile , typename Policy >

std::string mpqc::lcao::cc::CCSD< Tile, Policy >::solver_str_

protected

◆ T1_

template<typename Tile , typename Policy >

TArray mpqc::lcao::cc::CCSD< Tile, Policy >::T1_

protected

protected members

◆ T2_

template<typename Tile , typename Policy >

TArray mpqc::lcao::cc::CCSD< Tile, Policy >::T2_

protected

◆ ta_als_

template<typename Tile , typename Policy >

bool mpqc::lcao::cc::CCSD< Tile, Policy >::ta_als_ = false

protected

◆ target_precision_

template<typename Tile , typename Policy >

double mpqc::lcao::cc::CCSD< Tile, Policy >::target_precision_

protected

◆ verbose_

template<typename Tile , typename Policy >

bool mpqc::lcao::cc::CCSD< Tile, Policy >::verbose_

protected

◆ zero_t1_

template<typename Tile , typename Policy >

bool mpqc::lcao::cc::CCSD< Tile, Policy >::zero_t1_

protected

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

mpqc/chemistry/qc/lcao/cc/ccsd.h
mpqc/chemistry/qc/lcao/cc/ccsd.ipp

Documentation

template<typename Tile, typename Policy> class mpqc::lcao::cc::CCSD< Tile, Policy >

Public Types

Public Member Functions

Protected Member Functions

Protected Attributes

Member Typedef Documentation

◆ AOFactory

◆ TArray

Constructor & Destructor Documentation

◆ CCSD() [1/2]

◆ CCSD() [2/2]

◆ ~CCSD()

Member Function Documentation

◆ can_evaluate()

◆ compute_ccsd()

◆ compute_rpa_ccsd()

◆ cp_ccsdt_precision()

◆ cp_ccsdt_rank()

◆ evaluate()

◆ get_abcd()

◆ get_direct_ao_integral()

◆ get_fock_ab()

◆ get_fock_ia()

◆ get_fock_ij()

◆ get_fock_pq()

◆ get_iabc()

◆ get_iajb()

◆ get_ijab()

◆ get_ijka()

◆ get_ijkl()

◆ get_Xab()

◆ get_Xai()

◆ get_Xij()

◆ is_cp_ccsdt()

◆ is_df()

◆ is_reduced_abcd_memory()

◆ obsolete()

◆ orbital_energy()

◆ set_orbital_energy()

◆ set_t1()

◆ set_t2()

◆ set_target_precision()

◆ t1()

◆ t2()

◆ verbose()

Member Data Documentation

◆ alpha_

◆ approximation_

◆ beta_

◆ ccsd_corr_energy_

◆ computed_precision_

◆ cp3_precision_

◆ cp3_rank_

◆ cp4_on_

◆ cp4_precision_

◆ cp4_rank_

◆ cp_ccsd_

◆ cp_ccsd_t_

◆ cp_ps_

◆ cp_robust_

◆ df_

◆ direct_ao_array_

◆ f_pq_diagonal_

◆ had_block_size_

◆ kv_

◆ max_iter_

◆ method_

◆ rank_block_factor_

◆ reduced_abcd_memory_

◆ ref_wfn_

◆ RPA_with_exchange_

◆ solver_

◆ solver_str_

◆ T1_

◆ T2_

◆ ta_als_

◆ target_precision_

◆ verbose_

◆ zero_t1_

template<typename Tile, typename Policy>
class mpqc::lcao::cc::CCSD< Tile, Policy >