madness::MacroTaskIteratePair Class Reference

#include <CCStructures.h>

Inheritance diagram for madness::MacroTaskIteratePair:

Collaboration diagram for madness::MacroTaskIteratePair:

Public Types
typedef std::tuple< const std::vector< CCPair > &, const std::vector< real_function_6d > &, const CC_vecfunction &, const CC_vecfunction &, const Info &, const std::size_t & >	argtupleT
using	resultT = std::vector<real_function_6d>

Public Member Functions
	MacroTaskIteratePair ()
resultT	allocator (World &world, const argtupleT &argtuple) const
double	compute_priority (const Batch &batch, const argtupleT &argtuple) const
	compute priority based on the size of the pair function
resultT	operator() (const std::vector< CCPair > &pair, const std::vector< real_function_6d > &local_coupling, const CC_vecfunction &gs_singles, const CC_vecfunction &ex_singles, const Info &info, const std::size_t &maxiter) const
	iterate a given pair of the MP2, CC2 or LRCC2 calculation
Public Member Functions inherited from madness::MacroTaskOperationBase
	MacroTaskOperationBase ()
	MacroTaskOperationBase (const std::string name)
virtual	~MacroTaskOperationBase ()
virtual bool	accumulates_own_output () const
virtual void	cleanup ()
	release whatever the task kept across its batches, called once the queue has run
virtual bool	handles_own_data_movement () const
	true if the task moves its operand coefficients into the subworld itself
virtual long	owner_hint (const Batch &, const long) const
	which subworld should run this batch; -1 leaves the choice to the queue

Additional Inherited Members
Public Attributes inherited from madness::MacroTaskOperationBase
Batch	batch
Cloud *	cloud_ptr =0
std::string	name ="unknown_task"
std::shared_ptr< MacroTaskPartitioner >	partitioner =0
World *	subworld_ptr =0

Member Typedef Documentation

argtupleT

typedef std::tuple< const std::vector<CCPair>&, const std::vector<real_function_6d>&, const CC_vecfunction&, const CC_vecfunction&, const Info&, const std::size_t& > madness::MacroTaskIteratePair::argtupleT

resultT

using madness::MacroTaskIteratePair::resultT = std::vector<real_function_6d>

Constructor & Destructor Documentation

MacroTaskIteratePair()

madness::MacroTaskIteratePair::MacroTaskIteratePair ( )

inline

References madness::MacroTaskOperationBase::name, and madness::MacroTaskOperationBase::partitioner.

Member Function Documentation

allocator()

resultT madness::MacroTaskIteratePair::allocator ( World & world, const argtupleT & argtuple ) const

inline

References madness::zero_functions_auto_tree_state().

compute_priority()

double madness::MacroTaskIteratePair::compute_priority ( const Batch & batch, const argtupleT & argtuple ) const

inline

compute priority based on the size of the pair function

References madness::MacroTaskOperationBase::batch.

operator()()

std::vector< real_function_6d > madness::MacroTaskIteratePair::operator()	(	const std::vector< CCPair > &	pair,
		const std::vector< real_function_6d > &	local_coupling,
		const CC_vecfunction &	gs_singles,
		const CC_vecfunction &	ex_singles,
		const Info &	info,
		const std::size_t &	maxiter ) const

iterate a given pair of the MP2, CC2 or LRCC2 calculation

will NOT compute the local coupling, will apply the Fock operators (J-K+V)|pair> and use the (excited) singles vectors to update the pair

Parameters

[in]	pair	the pair which will be updated
[in]	gs_singles	the ground state singles, may be dummy for MP2
[in]	ex_singles	the excited state singles, may be dummy for MP2, CC2
[in]	all_coords_vec	the coordinates of the atoms
[in]	info	the info structure
[in]	maxiter	the maximal number of iterations

References madness::MacroTaskOperationBase::batch, madness::CCPair::function(), madness::CCPotentials::iterate_pair_macrotask(), MADNESS_CHECK_THROW, maxiter, offset, madness::World::size(), and madness::zero_functions_compressed().

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

• CCStructures.h
• CCStructures.cc