mpqc::lcao::cc::CCSD_T_ReduceSymm< Tile, Policy > Struct Template Reference

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

Documentation

template<typename Tile, typename Policy>
struct mpqc::lcao::cc::CCSD_T_ReduceSymm< Tile, Policy >

CCSD_T_Reduce class: Reduce the symmetric CCSD(T) perturbation expressions only computes the lower triangle of the expression.

Public Types
typedef ReduceBase< Tile, Policy >::result_type	result_type
typedef ReduceBase< Tile, Policy >::argument_type	argument_type
Public Types inherited from mpqc::lcao::cc::ReduceBase< Tile, Policy >
typedef double	result_type
typedef Tile	argument_type

Public Member Functions
	CCSD_T_ReduceSymm (std::shared_ptr< const Eigen::VectorXd > vec, std::size_t n_occ, std::size_t n_frozen, std::array< std::size_t, 6 > offset)
	CCSD_T_ReduceSymm (CCSD_T_ReduceSymm const &)=default
void	operator() (result_type &me, argument_type const &tile) const
Public Member Functions inherited from mpqc::lcao::cc::ReduceBase< Tile, Policy >
	ReduceBase (std::shared_ptr< const Eigen::VectorXd > vec, std::size_t n_occ, std::size_t n_frozen, std::array< std::size_t, 6 > offset)
	ReduceBase (ReduceBase const &)=default
	Shallow copy operator. More...
result_type	operator() () const
result_type	operator() (result_type const &t) const
void	operator() (result_type &me, result_type const &other) const

Additional Inherited Members
Public Attributes inherited from mpqc::lcao::cc::ReduceBase< Tile, Policy >
std::shared_ptr< const Eigen::VectorXd >	vec_
std::size_t	n_occ_
std::size_t	n_frozen_
std::array< std::size_t, 6 >	offset_

Member Typedef Documentation

argument_type

template<typename Tile , typename Policy >

typedef ReduceBase<Tile, Policy>::argument_type mpqc::lcao::cc::CCSD_T_ReduceSymm< Tile, Policy >::argument_type

result_type

template<typename Tile , typename Policy >

typedef ReduceBase<Tile, Policy>::result_type mpqc::lcao::cc::CCSD_T_ReduceSymm< Tile, Policy >::result_type

Constructor & Destructor Documentation

CCSD_T_ReduceSymm() [1/2]

template<typename Tile , typename Policy >

mpqc::lcao::cc::CCSD_T_ReduceSymm< Tile, Policy >::CCSD_T_ReduceSymm ( std::shared_ptr< const Eigen::VectorXd >  vec, std::size_t  n_occ, std::size_t  n_frozen, std::array< std::size_t, 6 >  offset  )

inline

Reduce symmetric CCSD(T) builder function

Parameters

[in]	vec	eigen vectorXd contains the diagonal elements of the fock matrix (i.e. values for D)
[in]	n_occ	number of active occupied orbital elemnts
[in]	n_frozen	number of frozen occupied orbitals
[in]	offset	6 dimensional array which provides the blocking offsets for each index

CCSD_T_ReduceSymm() [2/2]

template<typename Tile , typename Policy >

mpqc::lcao::cc::CCSD_T_ReduceSymm< Tile, Policy >::CCSD_T_ReduceSymm ( CCSD_T_ReduceSymm< Tile, Policy > const &  )

default

Member Function Documentation

operator()()

template<typename Tile , typename Policy >

void mpqc::lcao::cc::CCSD_T_ReduceSymm< Tile, Policy >::operator() ( result_type &  me, argument_type const &  tile  ) const

inline

Operator to compute the reduction of the peturbation expression using the lower triangle of the expression me +=

Parameters

[in,out]

me

the value of the CCSD(T) expression provided tiles tile@param other the right hand side tile

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

• mpqc/chemistry/qc/lcao/cc/pt/expression_reducer.h