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

[legend]

Documentation

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

CCSDT class that computes CCSDT 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
	CCSDT ()=default

	CCSDT (const KeyVal &kv)

virtual	~CCSDT ()

void	obsolete () override

TArray	t1 () const

TArray	t2 () const

TArray	t3 () const

bool	is_df () const

void	set_t1 (const TArray &t1)

void	set_t2 (const TArray &t2)

void	set_t3 (const TArray &t3)

bool	print_detail () const

void	set_target_precision (double precision)

const AOFactory::DirectTArray &	get_direct_ao_integral () const

const TArray	get_Ci () const

const TArray	get_Ca () const
	vir part More...

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...

bool	can_evaluate (Energy *energy) override

void	evaluate (Energy *energy) override

double	compute_ccsdt (TArray &t1, TArray &t2, TArray &t3)

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
std::shared_ptr< const Eigen::VectorXd >	orbital_energy ()

void	set_orbital_energy (const Eigen::VectorXd &orbital_energy)

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_

TArray	T3_

const 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	CCSDT_corr_energy_

bool	cp_ccsdt_

bool	cp_ccsd_

bool	cp4_on_

double	cp3_rank_

double	cp4_rank_

double	cp3_precision_

double	cp4_precision_

bool	cp_ps_

bool	cp_robust_

double	rank_block_factor_

int	had_block_size_

int	reblock_size_

std::string	approximation_

double	alpha_

double	beta_

double	gamma_

double	delta_

double	eta_

bool	zero_t1_

bool	ecorr_in_diagrams_

std::shared_ptr< const Eigen::VectorXd >	f_pq_diagonal_

Member Typedef Documentation

◆ AOFactory

template<typename Tile , typename Policy >

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

◆ TArray

template<typename Tile , typename Policy >

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

Constructor & Destructor Documentation

◆ CCSDT() [1/2]

template<typename Tile , typename Policy >

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

default

◆ CCSDT() [2/2]

template<typename Tile , typename Policy >

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

inline

KeyVal constructor

Parameters

kv	keywords : all keywords for LCAOWavefunciton

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	`standard` or `df`	method to compute ccsd (valid choices are: `standard` , `direct` , `df` , `direct_df` , `reduced_scaling` ; see the CCSD KeyVal ctor documentation), the default depends on whether `df_basis` is provided
`approximation`	string	`none`	approximation to the residual equations to employ (valid choices are `none` [no approximation, i.e. CCSDT], `CCSDT1`, `CCSDT1b` , `CCSDT2` , `CCSDT3` , `CCSDT4` , `CC3`, `DCSDT` )
`max_iter`	int	`30`	maximum number of solver iterations
`verbose`	bool	factory.verbose()	if print more information in CCSDT iteration
`reduced_abcd_memory`	bool	`false`	avoid store another abcd term in standard and df method
`cp_ccsd`	bool	`false`	if `method==df` OR `method==reduced_scaling` compute Xab integrals using CP decomposition and use the decomposition in r2 residual equaiton
`cp_ccsdt`	bool	`false`	if `method==df` or `method` == reduced_scaling compute Xab integrals using CP decomposition and use it in r3 residual equation
`cp3_rank`	double	`3.0`	CP rank of the Xab integral decomposition set to number of auxiliary basis functions times `cp3_rank`
`cp4_rank`	double	`1.0`	CP rank of the (Xai Xma) integral decomposition set to number of auxiliary basis functions times `cp4_rank`
`cp3_precision`	double	`1e-3`	ALS threshold for CP3 decomposition of Xab
`cp4_precision`	double	`1e-3`	ALS threshold for the CP4 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. If `had_block_size==-1` `block` size is set to `occ_block*occ_block/2`
`reblock_size_`	int	`10`	New block size for unocc dimension in the mixed contraction in the CP portion of the r3 residual equation.
`zero_t1`	bool	`false`	set T1 to zero, i.e. compute CCDT
ecorr_in_diagrams	bool	false	correlation energy decomposed into individual diagrams from t2 residual equation

◆ ~CCSDT()

template<typename Tile , typename Policy >

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

inlinevirtual

Member Function Documentation

◆ can_evaluate()

template<typename Tile , typename Policy >

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

inlineoverride

◆ compute_ccsdt()

template<typename Tile , typename Policy >

double mpqc::lcao::cc::CCSDT< Tile, Policy >::compute_ccsdt	(	TArray &	t1,
		TArray &	t2,
		TArray &	t3
	)

◆ evaluate()

template<typename Tile , typename Policy >

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

override

◆ get_abcd()

template<typename Tile , typename Policy >

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

inlinevirtual

<ab|cd>

◆ get_Ca()

template<typename Tile , typename Policy >

const TArray mpqc::lcao::cc::CCSDT< Tile, Policy >::get_Ca ( ) const

inline

vir part

◆ get_Ci()

template<typename Tile , typename Policy >

const TArray mpqc::lcao::cc::CCSDT< Tile, Policy >::get_Ci ( ) const

inline

get mo coefficient occ part

◆ get_direct_ao_integral()

template<typename Tile , typename Policy >

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

inline

◆ get_fock_ab()

template<typename Tile , typename Policy >

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

inlinevirtual

<a|f|b>

◆ get_fock_ia()

template<typename Tile , typename Policy >

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

inlinevirtual

<i|f|a>

◆ get_fock_ij()

template<typename Tile , typename Policy >

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

inlinevirtual

<i|f|j>

◆ get_fock_pq()

template<typename Tile , typename Policy >

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

inlinevirtual

<p|f|q>

◆ get_iabc()

template<typename Tile , typename Policy >

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

inlinevirtual

<ia|bc>

◆ get_iajb()

template<typename Tile , typename Policy >

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

inlinevirtual

<ia|jb>

◆ get_ijab()

template<typename Tile , typename Policy >

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

inlinevirtual

<ij|ab>

◆ get_ijka()

template<typename Tile , typename Policy >

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

inlinevirtual

<ij|ka>

◆ get_ijkl()

template<typename Tile , typename Policy >

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

inlinevirtual

<ij|kl>

◆ get_Xab()

template<typename Tile , typename Policy >

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

inline

get three center integral (X|ab)

◆ get_Xai()

template<typename Tile , typename Policy >

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

inline

get three center integral (X|ai)

◆ get_Xij()

template<typename Tile , typename Policy >

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

inline

get three center integral (X|ij)

◆ is_df()

template<typename Tile , typename Policy >

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

inline

◆ obsolete()

template<typename Tile , typename Policy >

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

inlineoverride

◆ orbital_energy()

template<typename Tile , typename Policy >

std::shared_ptr<const Eigen::VectorXd> mpqc::lcao::cc::CCSDT< Tile, Policy >::orbital_energy ( )

inlineprotected

◆ print_detail()

template<typename Tile , typename Policy >

bool mpqc::lcao::cc::CCSDT< Tile, Policy >::print_detail ( ) const

inline

◆ set_orbital_energy()

template<typename Tile , typename Policy >

void mpqc::lcao::cc::CCSDT< Tile, Policy >::set_orbital_energy ( const Eigen::VectorXd & orbital_energy )

inlineprotected

◆ set_t1()

template<typename Tile , typename Policy >

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

inline

◆ set_t2()

template<typename Tile , typename Policy >

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

inline

◆ set_t3()

template<typename Tile , typename Policy >

void mpqc::lcao::cc::CCSDT< Tile, Policy >::set_t3 ( const TArray & t3 )

inline

◆ set_target_precision()

template<typename Tile , typename Policy >

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

inline

◆ t1()

template<typename Tile , typename Policy >

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

inline

◆ t2()

template<typename Tile , typename Policy >

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

inline

◆ t3()

template<typename Tile , typename Policy >

TArray mpqc::lcao::cc::CCSDT< Tile, Policy >::t3 ( ) const

inline

Member Data Documentation

◆ alpha_

template<typename Tile , typename Policy >

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

protected

◆ approximation_

template<typename Tile , typename Policy >

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

protected

◆ beta_

template<typename Tile , typename Policy >

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

protected

◆ CCSDT_corr_energy_

template<typename Tile , typename Policy >

double mpqc::lcao::cc::CCSDT< Tile, Policy >::CCSDT_corr_energy_

protected

◆ computed_precision_

template<typename Tile , typename Policy >

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

protected

◆ cp3_precision_

template<typename Tile , typename Policy >

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

protected

◆ cp3_rank_

template<typename Tile , typename Policy >

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

protected

◆ cp4_on_

template<typename Tile , typename Policy >

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

protected

◆ cp4_precision_

template<typename Tile , typename Policy >

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

protected

◆ cp4_rank_

template<typename Tile , typename Policy >

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

protected

◆ cp_ccsd_

template<typename Tile , typename Policy >

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

protected

◆ cp_ccsdt_

template<typename Tile , typename Policy >

bool mpqc::lcao::cc::CCSDT< Tile, Policy >::cp_ccsdt_

protected

◆ cp_ps_

template<typename Tile , typename Policy >

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

protected

◆ cp_robust_

template<typename Tile , typename Policy >

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

protected

◆ delta_

template<typename Tile , typename Policy >

double mpqc::lcao::cc::CCSDT< Tile, Policy >::delta_

protected

◆ df_

template<typename Tile , typename Policy >

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

protected

◆ direct_ao_array_

template<typename Tile , typename Policy >

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

protected

◆ ecorr_in_diagrams_

template<typename Tile , typename Policy >

bool mpqc::lcao::cc::CCSDT< Tile, Policy >::ecorr_in_diagrams_

protected

◆ eta_

template<typename Tile , typename Policy >

double mpqc::lcao::cc::CCSDT< Tile, Policy >::eta_

protected

◆ f_pq_diagonal_

template<typename Tile , typename Policy >

std::shared_ptr<const Eigen::VectorXd> mpqc::lcao::cc::CCSDT< Tile, Policy >::f_pq_diagonal_

protected

◆ gamma_

template<typename Tile , typename Policy >

double mpqc::lcao::cc::CCSDT< Tile, Policy >::gamma_

protected

◆ had_block_size_

template<typename Tile , typename Policy >

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

protected

◆ kv_

template<typename Tile , typename Policy >

const KeyVal mpqc::lcao::cc::CCSDT< Tile, Policy >::kv_

protected

◆ max_iter_

template<typename Tile , typename Policy >

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

protected

◆ method_

template<typename Tile , typename Policy >

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

protected

◆ rank_block_factor_

template<typename Tile , typename Policy >

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

protected

◆ reblock_size_

template<typename Tile , typename Policy >

int mpqc::lcao::cc::CCSDT< Tile, Policy >::reblock_size_

protected

◆ reduced_abcd_memory_

template<typename Tile , typename Policy >

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

protected

◆ ref_wfn_

template<typename Tile , typename Policy >

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

protected

◆ solver_

template<typename Tile , typename Policy >

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

protected

◆ solver_str_

template<typename Tile , typename Policy >

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

protected

◆ T1_

template<typename Tile , typename Policy >

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

protected

protected members

◆ T2_

template<typename Tile , typename Policy >

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

protected

◆ T3_

template<typename Tile , typename Policy >

TArray mpqc::lcao::cc::CCSDT< Tile, Policy >::T3_

protected

◆ target_precision_

template<typename Tile , typename Policy >

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

protected

◆ verbose_

template<typename Tile , typename Policy >

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

protected

◆ zero_t1_

template<typename Tile , typename Policy >

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

protected

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

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

Documentation

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

Public Types

Public Member Functions

Protected Member Functions

Protected Attributes

Member Typedef Documentation

◆ AOFactory

◆ TArray

Constructor & Destructor Documentation

◆ CCSDT() [1/2]

◆ CCSDT() [2/2]

◆ ~CCSDT()

Member Function Documentation

◆ can_evaluate()

◆ compute_ccsdt()

◆ evaluate()

◆ get_abcd()

◆ get_Ca()

◆ get_Ci()

◆ 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_df()

◆ obsolete()

◆ orbital_energy()

◆ print_detail()

◆ set_orbital_energy()

◆ set_t1()

◆ set_t2()

◆ set_t3()

◆ set_target_precision()

◆ t1()

◆ t2()

◆ t3()

Member Data Documentation

◆ alpha_

◆ approximation_

◆ beta_

◆ CCSDT_corr_energy_

◆ computed_precision_

◆ cp3_precision_

◆ cp3_rank_

◆ cp4_on_

◆ cp4_precision_

◆ cp4_rank_

◆ cp_ccsd_

◆ cp_ccsdt_

◆ cp_ps_

◆ cp_robust_

◆ delta_

◆ df_

◆ direct_ao_array_

◆ ecorr_in_diagrams_

◆ eta_

◆ f_pq_diagonal_

◆ gamma_

◆ had_block_size_

◆ kv_

◆ max_iter_

◆ method_

◆ rank_block_factor_

◆ reblock_size_

◆ reduced_abcd_memory_

◆ ref_wfn_

◆ solver_

◆ solver_str_

◆ T1_

◆ T2_

◆ T3_

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