Documentation

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

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

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