mpqc::lcao::AOWavefunction< Tile, Policy > Class Template Reference

Collaboration diagram for mpqc::lcao::AOWavefunction< Tile, Policy >:

Documentation

template<typename Tile, typename Policy>
class mpqc::lcao::AOWavefunction< Tile, Policy >

AOWavefunction is a Wavefunction with an gaussian::AOFactory.

This models wave function methods expressed in Gaussian AO basis.

Todo:

factor out the dependence on Gaussian basis into a WavefunctionPolicy

Todo:

elaborate AOWavefunction documentation

Public Types
using	AOFactory = mpqc::lcao::AOFactory< Tile, Policy >
using	ArrayType = typename AOFactory::TArray
using	DirectArrayType = typename AOFactory::DirectTArray
Public Types inherited from mpqc::DescribedClass
typedef std::shared_ptr< DescribedClass >(*	keyval_ctor_wrapper_type) (const KeyVal &)

Public Member Functions
	AOWavefunction (const KeyVal &kv)
	The KeyVal constructor. More...
virtual	~AOWavefunction ()=default
void	obsolete () override
	obsolete, purge the registry in AOIntegral and DirectAOIntegral More...
AOFactory &	ao_factory ()
const AOFactory &	ao_factory () const
Public Member Functions inherited from mpqc::lcao::Wavefunction
	Wavefunction (const KeyVal &kv)
	The KeyVal constructor. More...
virtual	~Wavefunction ()=default
std::shared_ptr< WavefunctionWorld >	wfn_world () const
Public Member Functions inherited from mpqc::Wavefunction
	Wavefunction (const KeyVal &kv)
	The KeyVal constructor. More...
const std::shared_ptr< WavefunctionWorld > &	wfn_world () const
bool	computed () const
const std::shared_ptr< const Molecule > &	atoms () const
virtual void	print (std::ostream &os=ExEnv::out0()) const
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...
Public Member Functions inherited from mpqc::utility::Observer
	Observer ()=default
template<typename Observee >
	Observer (Observee *observee, std::function< void()> message)
	Observer (const Observer &other)=delete
Observer &	operator= (const Observer &other)=delete
	Observer (Observer &&other)=default
Observer &	operator= (Observer &&other)=default
virtual	~Observer ()

Additional Inherited Members
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...
Protected Member Functions inherited from mpqc::Wavefunction
template<typename WfnWorldType >
std::enable_if_t< std::is_base_of< WavefunctionWorld, WfnWorldType >::value, void >	rebuild_wfn_world (const KeyVal &kv)
const std::string	wfn_world_path () const
Protected Member Functions inherited from mpqc::utility::Observer
template<typename Observee >
void	register_message (Observee *observee, std::function< void()> message)
void	clear_messages ()
Protected Attributes inherited from mpqc::Wavefunction
bool	computed_ = false

Member Typedef Documentation

AOFactory

template<typename Tile , typename Policy >

using mpqc::lcao::AOWavefunction< Tile, Policy >::AOFactory = mpqc::lcao::AOFactory<Tile, Policy>

ArrayType

template<typename Tile , typename Policy >

using mpqc::lcao::AOWavefunction< Tile, Policy >::ArrayType = typename AOFactory::TArray

DirectArrayType

template<typename Tile , typename Policy >

using mpqc::lcao::AOWavefunction< Tile, Policy >::DirectArrayType = typename AOFactory::DirectTArray

Constructor & Destructor Documentation

AOWavefunction()

template<typename Tile , typename Policy >

mpqc::lcao::AOWavefunction< Tile, Policy >::AOWavefunction ( const KeyVal &  kv )

inline

The KeyVal constructor.

Parameters

kv	the KeyVal object. It will be queried for all keywords of the Wavefunction class, as well as the following keywords: Keyword Type Default Description "wfn_world:ao_factory" integrals::AOFactory default-constructed integrals::AOFactory

~AOWavefunction()

template<typename Tile , typename Policy >

virtual mpqc::lcao::AOWavefunction< Tile, Policy >::~AOWavefunction ( )

virtualdefault

Member Function Documentation

ao_factory() [1/2]

template<typename Tile , typename Policy >

AOFactory& mpqc::lcao::AOWavefunction< Tile, Policy >::ao_factory ( )

inline

Return a reference to the AOFactory Library

ao_factory() [2/2]

template<typename Tile , typename Policy >

const AOFactory& mpqc::lcao::AOWavefunction< Tile, Policy >::ao_factory ( ) const

inline

Return a const reference to the AOFactory Library

obsolete()

template<typename Tile , typename Policy >

void mpqc::lcao::AOWavefunction< Tile, Policy >::obsolete ( )

inlineoverridevirtual

obsolete, purge the registry in AOIntegral and DirectAOIntegral

Reimplemented from mpqc::Wavefunction.

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

• mpqc/chemistry/qc/lcao/wfn/ao_wfn.h