helper class for calculating the MP3 energy contributions More...
Inheritance diagram for madness::MP3::MacroTaskMP3:
Collaboration diagram for madness::MP3::MacroTaskMP3:
Classes | |
| class | Partitioner |
Public Types | |
| typedef std::tuple< const std::string &, const std::vector< int > &, const std::vector< int > &, const std::vector< std::vector< CCPairFunction< double, 6 > > > &, const std::vector< Function< double, 3 > > &, const std::vector< Function< double, 3 > > &, const CCParameters &, const Molecule &, const Function< double, 3 > &, const std::vector< std::string > & > | argtupleT |
| using | resultT = std::shared_ptr< ScalarResult< double > > |
Public Member Functions | |
| MacroTaskMP3 (const std::string shape) | |
| resultT | allocator (World &world, const argtupleT &argtuple) const |
| resultT | operator() (const std::string &diagram, const std::vector< int > &ij_vec, const std::vector< int > &j_vec, const std::vector< std::vector< CCPairFunction< double, 6 > > > &pair_square, const std::vector< Function< double, 3 > > &mo_ket, const std::vector< Function< double, 3 > > &mo_bra, const CCParameters ¶meters, const Molecule &molecule, const Function< double, 3 > &Rsquare, const std::vector< std::string > &argument) const |
 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 |
Detailed Description
helper class for calculating the MP3 energy contributions
Member Typedef Documentation
◆ argtupleT
| typedef std::tuple< const std::string&, const std::vector<int>&, const std::vector<int>&, const std::vector<std::vector<CCPairFunction<double,6> > >& , const std::vector<Function<double,3> >&, const std::vector<Function<double,3> >&, const CCParameters&, const Molecule&, const Function<double,3>&, const std::vector<std::string>& > madness::MP3::MacroTaskMP3::argtupleT |
◆ resultT
| using madness::MP3::MacroTaskMP3::resultT = std::shared_ptr<ScalarResult<double> > |
Constructor & Destructor Documentation
◆ MacroTaskMP3()
|
inline |
References madness::MacroTaskOperationBase::partitioner.
Member Function Documentation
◆ allocator()
|
inline |
◆ operator()()
|
inline |
References madness::MacroTaskOperationBase::batch, madness::Batch_1D::begin, madness::MP3::compute_mp3_cd(), madness::MP3::compute_mp3_ef(), madness::MP3::compute_mp3_ghij(), madness::MP3::compute_mp3_klmn(), madness::CCParameters::freeze(), ij(), madness::Batch::input, MADNESS_CHECK, MADNESS_EXCEPTION, madness::PairVectorMap::map, molecule, madness::MacroTaskOperationBase::partitioner, madness::PairVectorMap::quadratic_map(), madness::Batch::result, madness::Batch_1D::size(), madness::PairVectorMap::triangular_map(), and madness::Function< T, NDIM >::world().
The documentation for this class was generated from the following file:
