Collaboration diagram for mpqc::lcao::WavefunctionWorld:

[legend]

Documentation

specialization of mpqc::WavefunctionWorld to the LCAO case

Public Member Functions
	WavefunctionWorld (KeyVal const &kv)
	The KeyVal constructor. More...

	WavefunctionWorld (KeyVal &&kv)

	~WavefunctionWorld () override=default

const std::shared_ptr< gaussian::OrbitalBasisRegistry > &	basis_registry () const
	Return a reference to the basis registry. More...

template<typename F = AOFactory<MPQC_DEFAULT_REAL_TA_TILE_CLASS, MPQC_DEFAULT_TA_POLICY_CLASS>>
std::shared_ptr< F >	ao_factory () const

template<typename F = LCAOFactory<MPQC_DEFAULT_REAL_TA_TILE_CLASS, MPQC_DEFAULT_TA_POLICY_CLASS>>
std::shared_ptr< F >	lcao_factory () const

template<typename F = pbc::gaussian::AOFactory< MPQC_DEFAULT_REAL_TA_TILE_CLASS, MPQC_DEFAULT_TA_POLICY_CLASS>>
std::shared_ptr< F >	pbc_ao_factory () const

template<typename F = pbc::GammaLCAOFactory<MPQC_DEFAULT_REAL_TA_TILE_CLASS, MPQC_DEFAULT_TA_POLICY_CLASS>>
std::shared_ptr< F >	pbc_gamma_lcao_factory () const

template<typename Tile = MPQC_DEFAULT_REAL_TA_TILE_CLASS, typename Policy = MPQC_DEFAULT_TA_POLICY_CLASS>
std::shared_ptr< OrbitalSpaceRegistry< TA::DistArray< Tile, Policy > > >	orbital_registry () const

template<typename Tile , typename Policy >
std::shared_ptr< OrbitalSpaceRegistry< DistArray< Tile, Policy > > >	orbital_registry () const

template<typename Factory >
std::shared_ptr< Factory >	ao_factory () const

template<typename Factory >
std::shared_ptr< Factory >	lcao_factory () const

template<typename Factory >
std::shared_ptr< Factory >	pbc_ao_factory () const

template<typename Factory >
std::shared_ptr< Factory >	pbc_gamma_lcao_factory () const

Public Member Functions inherited from mpqc::WavefunctionWorld
	WavefunctionWorld (KeyVal const &kv)
	The KeyVal constructor. More...

	WavefunctionWorld (KeyVal &&kv)

madness::World &	world () const
	Return a reference to the MADNESS world object. More...

const std::shared_ptr< const Molecule > &	atoms () const
	Return a reference to the molecule in the world. More...

const KeyVal &	kv () const noexcept

Public Member Functions inherited from mpqc::DescribedClass
	DescribedClass ()=default

virtual	~DescribedClass ()

std::string	class_key () const

Public Member Functions inherited from mpqc::enable_shared_from_this< DescribedClass >
virtual	~enable_shared_from_this ()=default

std::shared_ptr< DescribedClass >	shared_from_this ()
	returns the pointer to this object More...

std::shared_ptr< std::add_const_t< DescribedClass > >	shared_from_this () const
	returns the pointer to this object More...

Public Member Functions inherited from mpqc::detail::virt_base_of_enable_shared_from_this
virtual	~virt_base_of_enable_shared_from_this ()=default

bool	shared_from_this_possible () const

template<typename Target , typename = std::enable_if_t<!std::is_const_v<Target>>>
std::shared_ptr< Target >	cast_shared_from_this_to ()
	returns the pointer to this cast to a particular type More...

template<typename Target >
std::shared_ptr< std::add_const_t< Target > >	cast_shared_from_this_to () const
	returns the pointer to this cast to a particular type More...

Additional Inherited Members
Public Types inherited from mpqc::DescribedClass
typedef std::shared_ptr< DescribedClass >(*	keyval_ctor_wrapper_type) (const KeyVal &)

Static Public Member Functions inherited from mpqc::DescribedClass
static keyval_ctor_wrapper_type	type_to_keyval_ctor (const std::string &type_name)

template<typename T >
static void	register_keyval_ctor ()

template<typename T >
static bool	is_registered ()

template<typename T >
static std::string	class_key ()

static const keyval_ctor_registry_type &	keyval_ctor_registry ()
	returns const ref to the keyval ctor registry More...

Constructor & Destructor Documentation

◆ WavefunctionWorld() [1/2]

mpqc::lcao::WavefunctionWorld::WavefunctionWorld ( KeyVal const & kv )

explicit

The KeyVal constructor.

Parameters

kv	The KeyVal object; it will be queried for all keywords of OrbitalBasisRegistry, and the following keywords:

Keyword	Type	Default	Description
`atoms`	Molecule or UnitCell	none
`molecule`	Molecule	none	This will be queried only if `atoms` is

not given. This keyword is deprecated and may be removed in the future |

◆ WavefunctionWorld() [2/2]

mpqc::lcao::WavefunctionWorld::WavefunctionWorld ( KeyVal && kv )

explicit

Same as the ctor taking by lvalue ref, but useful if constructing KeyVal objects in-place, this will then need to register bare pointer to self in kv to be discoverable

◆ ~WavefunctionWorld()

mpqc::lcao::WavefunctionWorld::~WavefunctionWorld ( )

overridevirtualdefault

Reimplemented from mpqc::WavefunctionWorld.

Member Function Documentation

◆ ao_factory() [1/2]

template<typename F = AOFactory<MPQC_DEFAULT_REAL_TA_TILE_CLASS, MPQC_DEFAULT_TA_POLICY_CLASS>>

std::shared_ptr<F> mpqc::lcao::WavefunctionWorld::ao_factory ( ) const

Create (if needed) and return an AO factory. For now, each world object can be associated with one AO factory associated with particular type F . The first call to ao_factory will create a particular AO factory, hence all subsequent calls must be invoked with exactly the same F type.

Template Parameters

F	an instance of Factory class template

Exceptions

ProgrammingError if stored AOFactory uses different F type

◆ ao_factory() [2/2]

template<typename Factory >

std::shared_ptr<Factory> mpqc::lcao::WavefunctionWorld::ao_factory ( ) const

◆ basis_registry()

const std::shared_ptr<gaussian::OrbitalBasisRegistry>& mpqc::lcao::WavefunctionWorld::basis_registry ( ) const

inline

Return a reference to the basis registry.

◆ lcao_factory() [1/2]

template<typename F = LCAOFactory<MPQC_DEFAULT_REAL_TA_TILE_CLASS, MPQC_DEFAULT_TA_POLICY_CLASS>>

std::shared_ptr<F> mpqc::lcao::WavefunctionWorld::lcao_factory ( ) const

Create (if needed) and return LCAOFactory. For now, each world object can be associated with one LCAO factory associated with particular type F . The first call to lcao_factory() will create a particular LCAO factory, hence all subsequent calls must be invoked with exactly the same F type.

Template Parameters

F	an instance of Factory class template

Exceptions

ProgrammingError if stored LCAOFactory uses different F type

Note: upon first invocation will also invoke orbital_registry()

◆ lcao_factory() [2/2]

template<typename Factory >

std::shared_ptr<Factory> mpqc::lcao::WavefunctionWorld::lcao_factory ( ) const

◆ orbital_registry() [1/2]

template<typename Tile = MPQC_DEFAULT_REAL_TA_TILE_CLASS, typename Policy = MPQC_DEFAULT_TA_POLICY_CLASS>

std::shared_ptr<OrbitalSpaceRegistry<TA::DistArray<Tile, Policy> > > mpqc::lcao::WavefunctionWorld::orbital_registry ( ) const

Create (if needed) and return OrbitalSpaceRegistry. For now, each world object can be associated with one OrbitalSpaceRegistry associated with particular {Tile,Policy}. The first call to orbital_registry or lcao_factory will create a particular OrbitalSpaceRegistry, hence all subsequent calls must be invoked with exactly the same {Tile,Policy} types.

Exceptions

ProgrammingError if stored OrbitalSpaceRegistry uses different {Tile,Policy} types

◆ orbital_registry() [2/2]

template<typename Tile , typename Policy >

std::shared_ptr<OrbitalSpaceRegistry<DistArray<Tile, Policy> > > mpqc::lcao::WavefunctionWorld::orbital_registry ( ) const

◆ pbc_ao_factory() [1/2]

template<typename F = pbc::gaussian::AOFactory< MPQC_DEFAULT_REAL_TA_TILE_CLASS, MPQC_DEFAULT_TA_POLICY_CLASS>>

std::shared_ptr<F> mpqc::lcao::WavefunctionWorld::pbc_ao_factory ( ) const

Create (if needed) and return pbc::AOFactory. For now, each world object can be associated with one AO factory associated with particular type F . The first call to ao_factory will create a particular AO factory, hence all subsequent calls must be invoked with exactly the same F type.

Template Parameters

F	an instance of Factory class template

Exceptions

ProgrammingError if stored AOFactory uses different F type

◆ pbc_ao_factory() [2/2]

template<typename Factory >

std::shared_ptr<Factory> mpqc::lcao::WavefunctionWorld::pbc_ao_factory ( ) const

◆ pbc_gamma_lcao_factory() [1/2]

template<typename F = pbc::GammaLCAOFactory<MPQC_DEFAULT_REAL_TA_TILE_CLASS, MPQC_DEFAULT_TA_POLICY_CLASS>>

std::shared_ptr<F> mpqc::lcao::WavefunctionWorld::pbc_gamma_lcao_factory ( ) const

Create (if needed) and return pbc::GammaLCAOFactory. For now, each world object can be associated with one LCAO factory associated with particular type F . The first call to lcao_factory() will create a particular LCAO factory, hence all subsequent calls must be invoked with exactly the same F type.

Template Parameters

F	an instance of Factory class template

Exceptions

ProgrammingError if stored LCAOFactory uses different F type

Note: upon first invocation will also invoke orbital_registry()

◆ pbc_gamma_lcao_factory() [2/2]

template<typename Factory >

std::shared_ptr<Factory> mpqc::lcao::WavefunctionWorld::pbc_gamma_lcao_factory ( ) const

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

mpqc/chemistry/qc/lcao/wfn/wfn_world.h
mpqc/chemistry/qc/lcao/wfn/wfn_world.cpp

Documentation

Public Member Functions

Additional Inherited Members

Constructor & Destructor Documentation

◆ WavefunctionWorld() [1/2]

◆ WavefunctionWorld() [2/2]

◆ ~WavefunctionWorld()

Member Function Documentation

◆ ao_factory() [1/2]

◆ ao_factory() [2/2]

◆ basis_registry()

◆ lcao_factory() [1/2]

◆ lcao_factory() [2/2]

◆ orbital_registry() [1/2]

◆ orbital_registry() [2/2]

◆ pbc_ao_factory() [1/2]

◆ pbc_ao_factory() [2/2]

◆ pbc_gamma_lcao_factory() [1/2]

◆ pbc_gamma_lcao_factory() [2/2]