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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.
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 >
|
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 >
|
virtualdefault |
Member Function Documentation
◆ ao_factory() [1/2]
template<typename Tile , typename Policy >
|
inline |
Return a reference to the AOFactory Library
◆ ao_factory() [2/2]
template<typename Tile , typename Policy >
|
inline |
Return a const reference to the AOFactory Library
◆ obsolete()
template<typename Tile , typename Policy >
|
inlineoverridevirtual |
obsolete, purge the registry in AOIntegral and DirectAOIntegral
Reimplemented from mpqc::Wavefunction.
The documentation for this class was generated from the following file:
- mpqc/chemistry/qc/lcao/wfn/ao_wfn.h
