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mpqc::WavefunctionWorld Class Reference
Collaboration diagram for mpqc::WavefunctionWorld:
Documentation
It provides an execution context (madness::World) and a set of atoms.
WavefunctionWorld is an environment for one or more collaborating Wavefunction objects.
Public Member Functions | |
| WavefunctionWorld (KeyVal const &kv) | |
| The KeyVal constructor. More... | |
| WavefunctionWorld (KeyVal &&kv) | |
| virtual ~WavefunctionWorld () override | |
| madness::World & world () const | |
| Return a reference to the MADNESS world object. More... | |
| const std::shared_ptr< const Molecule > & atoms () const | |
| Return a reference to the molecule in the world. More... | |
| const KeyVal & kv () const noexcept | |
 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... | |
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... | |
Constructor & Destructor Documentation
◆ WavefunctionWorld() [1/2]
|
explicit |
The KeyVal constructor.
- Parameters
-
kv The KeyVal object; it will be queried for the following keywords:
| Keyword | Type | Default | Description |
|---|---|---|---|
atoms | Molecule or UnitCell | none | |
molecule | Molecule | none | This will be queried only if atoms is not given. This keyword is deprecated and may be removed in the future |
"$:world" | pointer | the value returned by mpqc::get_default_world() | the default madness::World object to use |
◆ WavefunctionWorld() [2/2]
|
explicit |
Same as the ctor taking by lvalue ref, but useful if constructing KeyVal objects in-place, this will then need to register bare pointer to self in kv to be discoverable
◆ ~WavefunctionWorld()
|
overridevirtual |
Reimplemented in mpqc::lcao::WavefunctionWorld.
Member Function Documentation
◆ atoms()
|
inline |
Return a reference to the molecule in the world.
◆ kv()
|
inlinenoexcept |
◆ world()
|
inline |
Return a reference to the MADNESS world object.
The documentation for this class was generated from the following files:
