Documentation

It provides an execution context (madness::World) and a set of atoms.

WavefunctionWorld is an environment for one or more collaborating Wavefunction objects.

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

	WavefunctionWorld (KeyVal &&kv)

virtual	~WavefunctionWorld () override

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

explicit

The KeyVal constructor.

Parameters

kv	The KeyVal object; it will be queried for 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
`"$:world"`	pointer	the value returned by mpqc::get_default_world()	the default madness::World object to use

◆ WavefunctionWorld() [2/2]

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

overridevirtual

Reimplemented in mpqc::lcao::WavefunctionWorld.

Member Function Documentation

◆ atoms()

const std::shared_ptr<const Molecule>& mpqc::WavefunctionWorld::atoms ( ) const

inline

Return a reference to the molecule in the world.

◆ kv()

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

inlinenoexcept

the KeyVal object accessor

Returns: the KeyVal object used to initialize this object

◆ world()

madness::World& mpqc::WavefunctionWorld::world ( ) const