mpqc::lcao::LCAOFactory< Tile, Policy > Class Template Reference
Documentation
template<typename Tile, typename Policy>
class mpqc::lcao::LCAOFactory< Tile, Policy >
Molecule Integral computation class This class computes molecular integrals using a Formula object.
compute(formula) return TArray object (formula) return TArray expression
Public Types | |
| using | OrbitalFactoryBase = Factory::OrbitalFactoryBase< DistArray< Tile, Policy >, DirectArray< Tile, Policy > > |
| using | TArray = typename OrbitalFactoryBase::TArray |
| using | DirectTArray = typename OrbitalFactoryBase::DirectTArray |
| using | AOFactory = mpqc::lcao::AOFactory< Tile, Policy > |
Public Member Functions | |
| LCAOFactory (const KeyVal &kv) | |
| The KeyVal constructor. More... | |
| void | obsolete () override |
| AOFactory & | ao_factory () const |
| return reference to AOFactory object More... | |
| bool | keep_partial_transforms () const |
| void | keep_partial_transforms (bool flag) |
| TArray | compute (const Formula &) override |
| DirectTArray | compute_direct (const Formula &formula) override |
| void | purge_operator (const std::wstring &str) override |
| void | purge_index (const std::wstring &idx_str) override |
Member Typedef Documentation
◆ AOFactory
template<typename Tile , typename Policy >
| using mpqc::lcao::LCAOFactory< Tile, Policy >::AOFactory = mpqc::lcao::AOFactory<Tile, Policy> |
◆ DirectTArray
template<typename Tile , typename Policy >
| using mpqc::lcao::LCAOFactory< Tile, Policy >::DirectTArray = typename OrbitalFactoryBase::DirectTArray |
◆ OrbitalFactoryBase
template<typename Tile , typename Policy >
| using mpqc::lcao::LCAOFactory< Tile, Policy >::OrbitalFactoryBase = Factory::OrbitalFactoryBase<DistArray<Tile, Policy>, DirectArray<Tile, Policy> > |
◆ TArray
template<typename Tile , typename Policy >
| using mpqc::lcao::LCAOFactory< Tile, Policy >::TArray = typename OrbitalFactoryBase::TArray |
Constructor & Destructor Documentation
◆ LCAOFactory()
template<typename Tile , typename Policy >
| mpqc::lcao::LCAOFactory< Tile, Policy >::LCAOFactory | ( | const KeyVal & | kv | ) |
The KeyVal constructor.
- Parameters
-
kv the KeyVal object, it will be queried for all keywords of the Factory ctor and AOFactory ctor as well as the following additional keywords:
| Keyword | Type | Default | Description |
|---|---|---|---|
keep_partial_transform | bool | false | if true, will keep partially-transformed integrals |
- Warning
- These keywords should be prefixed by
"wfn_world:"(not recommended) or defined directly in this KeyVal object
Member Function Documentation
◆ ao_factory()
template<typename Tile , typename Policy >
|
inline |
return reference to AOFactory object
◆ compute()
template<typename Tile , typename Policy >
|
override |
◆ compute_direct()
template<typename Tile , typename Policy >
|
override |
◆ keep_partial_transforms() [1/2]
template<typename Tile , typename Policy >
|
inline |
reports the partial tform flag; if true, partially-transformed integrals are stored
- Note
- at this time only supported for 3-index integrals
◆ keep_partial_transforms() [2/2]
template<typename Tile , typename Policy >
|
inline |
sets the partial tform flag; if true, partially-transformed integrals are stored
- Note
- at this time only supported for 3-index integrals
◆ obsolete()
template<typename Tile , typename Policy >
|
override |
◆ purge_index()
template<typename Tile , typename Policy >
|
override |
purge formulae that contain index described by string idx_str from mo_registry and ao_registry
◆ purge_operator()
template<typename Tile , typename Policy >
|
override |
purge formula that contain Operator described by string str from mo_registry and ao_registry
The documentation for this class was generated from the following files:
- mpqc/chemistry/qc/lcao/factory/fwd.h
- mpqc/chemistry/qc/lcao/factory/lcao_factory.h
- mpqc/chemistry/qc/lcao/factory/lcao_factory.ipp
