MADNESS
0.10.1
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#include <CCStructures.h>
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 More... | |
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 |
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 |
using madness::MacroTaskIteratePair::resultT = std::vector<real_function_6d> |
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inline |
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inline |
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
[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, and madness::World::size().