mpqc::lcao::Wavefunction Class Reference
Collaboration diagram for mpqc::lcao::Wavefunction:

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< WavefunctionWorldwfn_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< DescribedClassshared_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
 
Observeroperator= (const Observer &other)=delete
 
 Observer (Observer &&other)=default
 
Observeroperator= (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]kvthe 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