mpqc::lcao::pbc::AOFactory< Tile, Policy > Class Template Reference
Documentation
template<typename Tile, typename Policy>
class mpqc::lcao::pbc::AOFactory< Tile, Policy >
implementation base for AOFactory
Public Types | |
| using | OrbitalFactoryBase = Factory::OrbitalFactoryBase< DistArray< Tile, Policy > > |
Public Member Functions | |
| AOFactory (const KeyVal &kv) | |
| KeyVal constructor for AOFactory. More... | |
| AOFactory ()=default | |
| AOFactory (const AOFactory &)=delete | |
| AOFactory (AOFactory &&)=default | |
| AOFactory & | operator= (AOFactory &&)=default |
| AOFactory & | operator= (const AOFactory &)=delete |
| virtual | ~AOFactory () noexcept=default |
| std::shared_ptr< const UnitCell > | unitcell () const |
| std::shared_ptr< const UnitCell > | reciprocal_unitcell () const |
| const Vector3i & | R_max () const |
| const Vector3i & | RJ_max () const |
| const Vector3i & | RD_max () const |
| int64_t | R_size () const |
| int64_t | RJ_size () const |
| int64_t | RD_size () const |
| void | set_rjmax (const Vector3i &rjmax) |
| This sets the range of Coulomb interaction. More... | |
Protected Attributes | |
| std::shared_ptr< const UnitCell > | unitcell_ |
| std::shared_ptr< const UnitCell > | reciprocal_unitcell_ |
More... | |
| Vector3i | R_max_ |
More... | |
| Vector3i | RJ_max_ = {0, 0, 0} |
More... | |
| Vector3i | RD_max_ = {0, 0, 0} |
More... | |
| int64_t | R_size_ |
More... | |
| int64_t | RJ_size_ |
More... | |
| int64_t | RD_size_ |
More... | |
Member Typedef Documentation
◆ OrbitalFactoryBase
template<typename Tile , typename Policy >
| using mpqc::lcao::pbc::AOFactory< Tile, Policy >::OrbitalFactoryBase = Factory::OrbitalFactoryBase< DistArray<Tile, Policy> > |
Constructor & Destructor Documentation
◆ AOFactory() [1/4]
template<typename Tile , typename Policy >
| mpqc::lcao::pbc::AOFactory< Tile, Policy >::AOFactory | ( | const KeyVal & | kv | ) |
KeyVal constructor for AOFactory.
- Parameters
-
kv the KeyVal object will be queried for all keywords of lcao::Factory as well as the following additional keywords: Keyword Type Default Description rmaxarray<int, 3> none This gives range of expansion of Bloch Gaussians in AO Gaussians. rdmaxarray<int, 3> none This gives range of Coulomb operation. rjmaxarray<int, 3> none This gives range of density representation.
If any of these keywords do not exist, they will be queried in the WavefunctionWorld object's KeyVal object; only if missing there the default value will be assigned.
An example input in which the WavefunctionWorld object is specified separately:
"wfn_world": {
"atoms" : "$:water",
"basis" : "$:basis",
"df_basis" : "$:dfbs"
},
"ao_factory": {
"wfn_world" : "$:wfn_world",
"rmax": [0, 0, 10],
"rjmax": [0, 0, 10],
"rdmax": [0, 0, 10]
}
◆ AOFactory() [2/4]
template<typename Tile , typename Policy >
|
default |
◆ AOFactory() [3/4]
template<typename Tile , typename Policy >
|
delete |
◆ AOFactory() [4/4]
template<typename Tile , typename Policy >
|
default |
◆ ~AOFactory()
template<typename Tile , typename Policy >
|
virtualdefaultnoexcept |
Member Function Documentation
◆ operator=() [1/2]
template<typename Tile , typename Policy >
|
default |
◆ operator=() [2/2]
template<typename Tile , typename Policy >
|
delete |
◆ R_max()
template<typename Tile , typename Policy >
|
inline |
- Returns
- the range of expansion of Bloch Gaussians in AO Gaussians
◆ R_size()
template<typename Tile , typename Policy >
|
inline |
- Returns
- the cardinal number of lattices included in Bloch Gaussian expansion
◆ RD_max()
template<typename Tile , typename Policy >
|
inline |
- Returns
- the range of density representation
◆ RD_size()
template<typename Tile , typename Policy >
|
inline |
- Returns
- the cardinal number of lattices included in density representation
◆ reciprocal_unitcell()
template<typename Tile , typename Policy >
|
inline |
- Returns
- a shared ptr to the UnitCell object of the reciprocal lattice
◆ RJ_max()
template<typename Tile , typename Policy >
|
inline |
- Returns
- the range of Coulomb operation
◆ RJ_size()
template<typename Tile , typename Policy >
|
inline |
- Returns
- the cardinal number of lattices included in Coulomb operation
◆ set_rjmax()
template<typename Tile , typename Policy >
|
inline |
This sets the range of Coulomb interaction.
◆ unitcell()
template<typename Tile , typename Policy >
|
inline |
- Returns
- a shared ptr to the UnitCell object of the direct lattice
Member Data Documentation
◆ R_max_
template<typename Tile , typename Policy >
|
protected |
Initial value:
= {
0, 0, 0}
reciprocal UnitCell
◆ R_size_
template<typename Tile , typename Policy >
|
protected |
range of density representation
◆ RD_max_
template<typename Tile , typename Policy >
|
protected |
range of Coulomb operation
◆ RD_size_
template<typename Tile , typename Policy >
|
protected |
cardinal # of lattices included in Coulomb operation
◆ reciprocal_unitcell_
template<typename Tile , typename Policy >
|
protected |
UnitCell private member
◆ RJ_max_
template<typename Tile , typename Policy >
|
protected |
range of expansion of Bloch Gaussians in AO Gaussians
◆ RJ_size_
template<typename Tile , typename Policy >
|
protected |
cardinal # of lattices included in Bloch Gaussian expansion
◆ unitcell_
template<typename Tile , typename Policy >
|
protected |
The documentation for this class was generated from the following files:
- mpqc/chemistry/qc/lcao/factory/fwd.h
- mpqc/chemistry/qc/lcao/factory/periodic_ao_factory.h
- mpqc/chemistry/qc/lcao/factory/periodic_ao_factory.ipp
