Documentation

Wavefunction computes a wave function (or a wave function-like quantity, like Green's function or reduced density matrix) in a Gaussian basis.

Todo:: elaborate Wavefunction documentation

Public Member Functions
	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

virtual void	obsolete ()

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
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...

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

Constructor & Destructor Documentation

◆ Wavefunction()

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

The KeyVal constructor.

Parameters

[in] kv the KeyVal object will be queried for all keywords of mpqc::Wavefunction

◆ ~Wavefunction()

virtual mpqc::lcao::Wavefunction::~Wavefunction ( )

virtualdefault

Reimplemented from mpqc::Wavefunction.

Member Function Documentation

◆ wfn_world()

std::shared_ptr<WavefunctionWorld> mpqc::lcao::Wavefunction::wfn_world ( ) const

inline

Returns: shared_ptr to the WavefunctionWorld object that this Wavefunction belongs to

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

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