mpqc::lcao::CCSD_PNO< Tile, Policy > Class Template Reference

Collaboration diagram for mpqc::lcao::CCSD_PNO< Tile, Policy >:

Documentation

template<typename Tile, typename Policy>
class mpqc::lcao::CCSD_PNO< Tile, Policy >

CCSD_PNO class.

keyword to call this class CCSD-PNO

Public Member Functions
	CCSD_PNO ()=default
	CCSD_PNO (const KeyVal &kv)
	~CCSD_PNO ()=default
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
	compute function More...
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< 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::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_PNO() [1/2]

template<typename Tile , typename Policy >

mpqc::lcao::CCSD_PNO< Tile, Policy >::CCSD_PNO ( )

default

CCSD_PNO() [2/2]

template<typename Tile , typename Policy >

mpqc::lcao::CCSD_PNO< Tile, Policy >::CCSD_PNO

(

const KeyVal &

kv

)

KeyVal constructor

Parameters

kv	keywords : all keywords for LCAOWavefunciton

KeyWord	Type	Default	Description
ref	wfn	none	reference wavefunction, RHF for example
df	bool	false	choice of using density fitting

~CCSD_PNO()

template<typename Tile , typename Policy >

mpqc::lcao::CCSD_PNO< Tile, Policy >::~CCSD_PNO ( )

default

Member Function Documentation

evaluate()

template<typename Tile , typename Policy >

void mpqc::lcao::CCSD_PNO< Tile, Policy >::evaluate ( Energy *  result )

overrideprotected

compute function

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

• mpqc/chemistry/qc/lcao/pno/ccsd_pno.h
• mpqc/chemistry/qc/lcao/pno/ccsd_pno_impl.h