mpqc::lcao::cc::CCSD_T< Tile, Policy > Class Template Reference

Documentation

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

CCSD_T class that compute CCSD(T) triple calculation.

keyword to call this class CCSD(T)

Public Types
using	TArray = TA::DistArray< Tile, Policy >
using	block = TA::container::svector< std::size_t >

Public Member Functions
	CCSD_T (const KeyVal &kv)
virtual	~CCSD_T ()
void	obsolete () override
double	triples_energy () const

Protected Member Functions
void	compute_ccsd_t ()
void	evaluate (Energy *result) override

Member Typedef Documentation

block

template<typename Tile , typename Policy >

using mpqc::lcao::cc::CCSD_T< Tile, Policy >::block = TA::container::svector<std::size_t>

TArray

template<typename Tile , typename Policy >

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

Constructor & Destructor Documentation

CCSD_T()

template<typename Tile , typename Policy >

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

inline

KeyVal constructor

Parameters

kv	keywords : all keywords for CCSD

Keyword	Type	Default	Description
approach	string	coarse	the (T) algorithm; valid choices are coarse (parallelized over {a,b,c}, each assigned round-robin to single node) straight (for reference purposes only) laplace (Laplace MO-based implementation)
reblock_occ	int	8	the block size used for the occupied orbitals
reblock_unocc	int	8	the block size used for the unoccupied orbitals
reblock_inner	int	number of orbitals	the block size for the inner (contraction) dimension; set to 0 to disable reblock inner; only used if approach!=laplace
replicate_ijka	bool	false	whether to replicate integral <ij|ka>, the smallest 2-body integral in (T); valid only with approach=coarse
ccsd_t_gpu	string	none	single or double use GPU to accelerate (T) using single precision or double precision
ccsd_t_profile	int64_t	0	if greater than 0, limit the range of unoccupied orbitals in the coarse algorithm to this value, this is useful for profiling; e.g. setting this to 2 will result in 4 abc triples to be evaluated
quadrature_points	int	4	number of quadrature points for the Laplace transform; valid only if approach=laplace

~CCSD_T()

template<typename Tile , typename Policy >

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

inlinevirtual

Member Function Documentation

compute_ccsd_t()

template<typename Tile , typename Policy >

void mpqc::lcao::cc::CCSD_T< Tile, Policy >::compute_ccsd_t

protected

evaluate()

template<typename Tile , typename Policy >

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

overrideprotected

obsolete()

template<typename Tile , typename Policy >

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

inlineoverride

triples_energy()

template<typename Tile , typename Policy >

double mpqc::lcao::cc::CCSD_T< Tile, Policy >::triples_energy ( ) const

inline

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

• mpqc/chemistry/qc/lcao/cc/fwd.h
• mpqc/chemistry/qc/lcao/cc/pt/ccsd_t.h
• mpqc/chemistry/qc/lcao/cc/pt/ccsd_t.ipp
• mpqc/chemistry/qc/lcao/cc/pt/ccsd_t_solver_lt.h
• mpqc/chemistry/qc/lcao/cc/pt/ccsd_t_solvers.h