MADNESS  0.10.1
Classes | Public Types | Public Member Functions | List of all members
madness::MP3::MacroTaskMP3 Class Reference

helper class for calculating the MP3 energy contributions More...

Inheritance diagram for madness::MP3::MacroTaskMP3:
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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 &parameters, 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< MacroTaskPartitionerpartitioner =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()

madness::MP3::MacroTaskMP3::MacroTaskMP3 ( const std::string  shape)
inline

Member Function Documentation

◆ allocator()

resultT madness::MP3::MacroTaskMP3::allocator ( World world,
const argtupleT argtuple 
) const
inline

◆ operator()()

resultT madness::MP3::MacroTaskMP3::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 parameters,
const Molecule molecule,
const Function< double, 3 > &  Rsquare,
const std::vector< std::string > &  argument 
) const
inline

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