mpqc::lcao::PeriodicWavefunction Class Reference
Collaboration diagram for mpqc::lcao::PeriodicWavefunction:
Documentation
PeriodicAOWavefunction is a Wavefunction with a pbc::gaussian::AOFactory.
- Todo:
- factor out the dependence on Gaussian basis into a WavefunctionPolicy This models wave function methods expressed in Gaussian AO basis.
- Todo:
- elaborate PeriodicAOWavefunction documentation
Public Types | |
| using | MatrixzVec = std::vector< MatrixZ > |
| using | VectordVec = std::vector< VectorD > |
 Public Types inherited from mpqc::DescribedClass | |
| typedef std::shared_ptr< DescribedClass >(* | keyval_ctor_wrapper_type) (const KeyVal &) |
Public Member Functions | |
| virtual | ~PeriodicWavefunction () |
| MatrixzVec | co_coeff () const |
| VectordVec | co_energy () const |
| Vector3i | nk () 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 |
| 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 | |
| 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
◆ MatrixzVec
| using mpqc::lcao::PeriodicWavefunction::MatrixzVec = std::vector<MatrixZ> |
◆ VectordVec
| using mpqc::lcao::PeriodicWavefunction::VectordVec = std::vector<VectorD> |
Constructor & Destructor Documentation
◆ ~PeriodicWavefunction()
|
inlinevirtual |
Member Function Documentation
◆ co_coeff()
|
inline |
- Returns
- crystal orbital coefficients in terms of Bloch-AOs
◆ co_energy()
|
inline |
- Returns
- crystal orbital energies
◆ nk()
|
inline |
- Returns
- # of k points in each direction
The documentation for this class was generated from the following file:
- mpqc/chemistry/qc/lcao/wfn/periodic_wfn.h
