madness::TwoElectronFactory< T, NDIM > Class Template Reference

factory for generating TwoElectronInterfaces More...

#include <function_factory.h>

Inheritance diagram for madness::TwoElectronFactory< T, NDIM >:

Collaboration diagram for madness::TwoElectronFactory< T, NDIM >:

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 (const std::vector< Vector< double, NDIM > > &special_points)
FunctionFactory &	treestate (const TreeState state)
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().

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().

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, madness::nonlinear_vector_solver(), 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().

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().

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

• function_factory.h