MADNESS 0.10.1
Public Member Functions | Protected Types | Protected Attributes | List of all members
madness::TwoElectronFactory< T, NDIM > Class Template Reference

factory for generating TwoElectronInterfaces More...

#include <function_factory.h>

Inheritance diagram for madness::TwoElectronFactory< T, NDIM >:
Inheritance graph
[legend]
Collaboration diagram for madness::TwoElectronFactory< T, NDIM >:
Collaboration graph
[legend]

Public Member Functions

 TwoElectronFactory (World &world)
 
TwoElectronFactory & BSH ()
 return the BSH operator
 
TwoElectronFactory & dcut (double dcut)
 the smallest length scale to be represented (aka lo)
 
TwoElectronFactory & f12 ()
 return the operator (1 - exp(-gamma x) / (2 gamma)
 
TwoElectronFactory & gamma (double g)
 the exponent of a slater function
 
InterfacePtr get_functor () const
 return the functor; override this if the functor needs deferred construction
 
TwoElectronFactory & self ()
 
TwoElectronFactory & set_info (const OperatorInfo info1)
 return the BSH operator
 
TwoElectronFactory & slater ()
 return the operator (1 - exp(-gamma x) / (2 gamma)
 
TwoElectronFactory & thresh (double thresh)
 the requested precision
 
- Public Member Functions inherited from madness::FunctionFactory< T, NDIM >
 FunctionFactory (World &world)
 
virtual ~FunctionFactory ()
 
FunctionFactory & autorefine ()
 
FunctionFactory & compressed (bool value=true)
 
FunctionFactory & empty ()
 
FunctionFactory & f (T(*f)(const coordT &))
 
FunctionFactory & fence (bool fence=true)
 
template<typename opT >
std::enable_if< std::is_base_of< FunctionFunctorInterface< T, NDIM >, opT >::value, FunctionFactory & >::type functor (const opT &op)
 pass in a functor that is derived from FunctionFunctorInterface
 
template<typename opT >
std::enable_if< notstd::is_base_of< FunctionFunctorInterface< T, NDIM >, opT >::value, FunctionFactory & >::type functor (const opT &op)
 pass in a functor that is not derived from FunctionFunctorInterface
 
FunctionFactory & functor (const std::shared_ptr< FunctionFunctorInterface< T, NDIM > > &f)
 
int get_k () const
 
double get_thresh () const
 
World & get_world () const
 
FunctionFactory & initial_level (int initial_level)
 
virtual FunctionFactory & is_on_demand ()
 
virtual FunctionFactory & k (int k)
 
FunctionFactory & max_refine_level (int max_refine_level)
 
FunctionFactory & no_functor ()
 
FunctionFactory & noautorefine ()
 
FunctionFactory & nofence ()
 
FunctionFactory & norefine (bool norefine=true)
 
FunctionFactory & notruncate_on_project ()
 
FunctionFactory & pmap (const std::shared_ptr< WorldDCPmapInterface< Key< NDIM > > > &pmap)
 
FunctionFactory & refine (bool refine=true)
 
FunctionFactory & self ()
 implement this in all derived classes for correct chaining
 
FunctionFactory & special_level (int special_level)
 
FunctionFactory & special_points (std::vector< Vector< double, NDIM > > &special_points)
 
FunctionFactory & truncate_mode (int truncate_mode)
 
FunctionFactory & truncate_on_project ()
 

Protected Types

typedef std::shared_ptr< FunctionFunctorInterface< T, NDIM > > InterfacePtr
 

Protected Attributes

BoundaryConditions< NDIM > bc_
 
OperatorInfo info
 
InterfacePtr interface_
 the interface providing the actual coefficients
 
- Protected Attributes inherited from madness::FunctionFactory< T, NDIM >
bool _autorefine
 
bool _empty
 
bool _fence
 
int _initial_level = FunctionDefaults<NDIM>::get_initial_level()
 
int _k
 
int _max_refine_level
 
std::shared_ptr< WorldDCPmapInterface< Key< NDIM > > > _pmap
 
bool _refine
 
int _special_level = FunctionDefaults<NDIM>::get_special_level()
 
std::vector< Vector< double, NDIM > > _special_points
 
double _thresh
 
TreeState _tree_state
 
int _truncate_mode
 
bool _truncate_on_project
 
World & _world
 

Detailed Description

template<typename T = double, std::size_t NDIM = 6>
class madness::TwoElectronFactory< T, NDIM >

factory for generating TwoElectronInterfaces

Member Typedef Documentation

◆ InterfacePtr

template<typename T = double, std::size_t NDIM = 6>
typedef std::shared_ptr<FunctionFunctorInterface<T, NDIM> > madness::TwoElectronFactory< T, NDIM >::InterfacePtr
protected

Constructor & Destructor Documentation

◆ TwoElectronFactory()

template<typename T = double, std::size_t NDIM = 6>
madness::TwoElectronFactory< T, NDIM >::TwoElectronFactory ( World &  world)
inline

References madness::FunctionDefaults< NDIM >::get_k(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::TwoElectronFactory< T, NDIM >::info, madness::OperatorInfo::mu, NDIM, madness::on_demand, madness::OT_G12, madness::OperatorInfo::thresh, and madness::OperatorInfo::type.

Member Function Documentation

◆ BSH()

template<typename T = double, std::size_t NDIM = 6>
TwoElectronFactory & madness::TwoElectronFactory< T, NDIM >::BSH ( )
inline

return the BSH operator

References madness::TwoElectronFactory< T, NDIM >::info, madness::OT_BSH, madness::TwoElectronFactory< T, NDIM >::self(), and madness::OperatorInfo::type.

◆ dcut()

template<typename T = double, std::size_t NDIM = 6>
TwoElectronFactory & madness::TwoElectronFactory< T, NDIM >::dcut ( double  dcut)
inline

the smallest length scale to be represented (aka lo)

References dcut, madness::TwoElectronFactory< T, NDIM >::info, madness::OperatorInfo::lo, and madness::TwoElectronFactory< T, NDIM >::self().

Referenced by madness::MP2::compute_energy(), compute_energy(), test_Kcommutator(), and test_U_el().

◆ f12()

template<typename T = double, std::size_t NDIM = 6>
TwoElectronFactory & madness::TwoElectronFactory< T, NDIM >::f12 ( )
inline

return the operator (1 - exp(-gamma x) / (2 gamma)

References madness::TwoElectronFactory< T, NDIM >::info, madness::OT_F12, madness::TwoElectronFactory< T, NDIM >::self(), and madness::OperatorInfo::type.

Referenced by test_Kcommutator(), and test_multiply().

◆ gamma()

template<typename T = double, std::size_t NDIM = 6>
TwoElectronFactory & madness::TwoElectronFactory< T, NDIM >::gamma ( double  g)
inline

the exponent of a slater function

References madness::g, madness::TwoElectronFactory< T, NDIM >::info, madness::OperatorInfo::mu, and madness::TwoElectronFactory< T, NDIM >::self().

Referenced by test_Kcommutator(), and test_multiply().

◆ get_functor()

template<typename T = double, std::size_t NDIM = 6>
InterfacePtr madness::TwoElectronFactory< T, NDIM >::get_functor ( ) const
inlinevirtual

return the functor; override this if the functor needs deferred construction

Reimplemented from madness::FunctionFactory< T, NDIM >.

References madness::TwoElectronFactory< T, NDIM >::info, and madness::TwoElectronFactory< T, NDIM >::interface_.

◆ self()

template<typename T = double, std::size_t NDIM = 6>
TwoElectronFactory & madness::TwoElectronFactory< T, NDIM >::self ( )
inline

Referenced by madness::TwoElectronFactory< T, NDIM >::BSH(), madness::TwoElectronFactory< T, NDIM >::dcut(), madness::TwoElectronFactory< T, NDIM >::f12(), madness::TwoElectronFactory< T, NDIM >::gamma(), madness::TwoElectronFactory< T, NDIM >::set_info(), madness::TwoElectronFactory< T, NDIM >::slater(), and madness::TwoElectronFactory< T, NDIM >::thresh().

◆ set_info()

template<typename T = double, std::size_t NDIM = 6>
TwoElectronFactory & madness::TwoElectronFactory< T, NDIM >::set_info ( const OperatorInfo  info1)
inline

return the BSH operator

References madness::TwoElectronFactory< T, NDIM >::info, and madness::TwoElectronFactory< T, NDIM >::self().

◆ slater()

template<typename T = double, std::size_t NDIM = 6>
TwoElectronFactory & madness::TwoElectronFactory< T, NDIM >::slater ( )
inline

return the operator (1 - exp(-gamma x) / (2 gamma)

References madness::TwoElectronFactory< T, NDIM >::info, madness::OT_SLATER, madness::TwoElectronFactory< T, NDIM >::self(), and madness::OperatorInfo::type.

◆ thresh()

template<typename T = double, std::size_t NDIM = 6>
TwoElectronFactory & madness::TwoElectronFactory< T, NDIM >::thresh ( double  thresh)
inlinevirtual

the requested precision

Reimplemented from madness::FunctionFactory< T, NDIM >.

References madness::TwoElectronFactory< T, NDIM >::info, madness::TwoElectronFactory< T, NDIM >::self(), thresh, and madness::OperatorInfo::thresh.

Referenced by test_Kcommutator(), and test_multiply().

Member Data Documentation

◆ bc_

template<typename T = double, std::size_t NDIM = 6>
BoundaryConditions<NDIM> madness::TwoElectronFactory< T, NDIM >::bc_
protected

◆ info

template<typename T = double, std::size_t NDIM = 6>
OperatorInfo madness::TwoElectronFactory< T, NDIM >::info
protected

Referenced by madness::TwoElectronFactory< T, NDIM >::TwoElectronFactory(), madness::TwoElectronFactory< T, NDIM >::BSH(), madness::TwoElectronFactory< T, NDIM >::dcut(), madness::TwoElectronFactory< T, NDIM >::f12(), madness::TwoElectronFactory< T, NDIM >::gamma(), madness::TwoElectronFactory< T, NDIM >::get_functor(), madness::TwoElectronFactory< T, NDIM >::set_info(), madness::TwoElectronFactory< T, NDIM >::slater(), and madness::TwoElectronFactory< T, NDIM >::thresh().

◆ interface_

template<typename T = double, std::size_t NDIM = 6>
InterfacePtr madness::TwoElectronFactory< T, NDIM >::interface_
protected

the interface providing the actual coefficients

Referenced by madness::TwoElectronFactory< T, NDIM >::get_functor().

The documentation for this class was generated from the following file:
Generated on Thu Dec 19 2024 21:22:55 for MADNESS by doxygen 1.9.8