#include <CCStructures.h>
Inheritance diagram for madness::MacroTaskIteratePair:
Collaboration diagram for madness::MacroTaskIteratePair:
Classes | |
| class | IteratePairPartitioner |
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 |
| 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 () | |
Additional Inherited Members | |
| Public Attributes inherited from madness::MacroTaskOperationBase | |
| Batch | batch |
| 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()
|
inline |
Member Function Documentation
◆ allocator()
|
inline |
References madness::nonlinear_vector_solver().
◆ 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 maxiter, madness::Info::mo_ket, madness::nonlinear_vector_solver(), and madness::World::size().
The documentation for this class was generated from the following files:
