mpqc::lcao::ci::CIS< Tile, Policy > Class Template Reference
Collaboration diagram for mpqc::lcao::ci::CIS< Tile, Policy >:
Documentation
template<typename Tile, typename Policy>
class mpqc::lcao::ci::CIS< Tile, Policy >
CIS for closed shell system
- Warning
- This is not a efficient integral direct implementation of CIS, only used to generate guess eigen vectors for EOM-CCSD
Public Types | |
| using | TArray = TA::DistArray< Tile, Policy > |
| using | numeric_type = typename Tile::numeric_type |
 Public Types inherited from mpqc::lcao::LCAOWavefunction< Tile, Policy > | |
| using | AOFactoryType = gaussian::AOFactory< Tile, Policy > |
| using | ArrayType = typename AOFactoryType::TArray |
| using | DirectTArray = typename AOFactoryType::DirectTArray |
| using | LCAOFactoryType = LCAOFactory< Tile, Policy > |
Public Member Functions | |
| CIS (const KeyVal &kv) | |
| ~CIS ()=default | |
| const std::vector< TArray > & | eigen_vector () const |
| const std::vector< numeric_type > | eigen_value () const |
| Public Member Functions inherited from mpqc::lcao::LCAOWavefunction< Tile, Policy > | |
| LCAOWavefunction (const KeyVal &kv) | |
| The KeyVal constructor. More... | |
| virtual | ~LCAOWavefunction ()=default |
| LCAOFactoryType & | lcao_factory () |
| const LCAOFactoryType & | lcao_factory () const |
| AOFactoryType & | ao_factory () |
| const AOFactoryType & | ao_factory () const |
| void | obsolete () override |
| virtual void | init_sdref (std::shared_ptr< lcao::Wavefunction > ref_wfn, double target_ref_precision) |
| initializes the orbital spaces associated with a (closed-shell, for now) single-determinant reference state More... | |
| const std::shared_ptr< const ::mpqc::utility::TRange1Engine > & | trange1_engine () const |
| bool | is_frozen_core () const |
| int | charge () const |
| size_t | occ_block () const |
| size_t | unocc_block () const |
| auto | localizer () const |
| auto | cluster_occupied_orbitals () const |
Additional Inherited Members | |
| Protected Member Functions inherited from mpqc::lcao::LCAOWavefunction< Tile, Policy > | |
| std::tuple< Eigen::VectorXd, TA::DistArray< Tile, Policy > > | compute_canonical_occupied_orbitals (bool use_df=true) const |
| std::unique_ptr< Eigen::VectorXd > | compute_diagonal_fpq (bool df) |
| computes the MO-basis Fock matrix and extracts the diagonal elements More... | |
| void | init_closed_shell_cabs_svd () |
| void | init_closed_shell_dualbasis_cabs_svd (std::string ri_method) |
Member Typedef Documentation
◆ numeric_type
template<typename Tile , typename Policy >
| using mpqc::lcao::ci::CIS< Tile, Policy >::numeric_type = typename Tile::numeric_type |
◆ TArray
template<typename Tile , typename Policy >
| using mpqc::lcao::ci::CIS< Tile, Policy >::TArray = TA::DistArray<Tile, Policy> |
Constructor & Destructor Documentation
◆ CIS()
template<typename Tile , typename Policy >
|
inlineexplicit |
KeyVal constructor
- Parameters
-
kv Keyword Type Default Description ref Wavefunction none reference Wavefunction, RHF for example method df standard or df method to compute CIS, standard, df max_iter int 30 max number of iteration in davidson diagonalization
◆ ~CIS()
template<typename Tile , typename Policy >
|
default |
Member Function Documentation
◆ eigen_value()
template<typename Tile , typename Policy >
|
inline |
◆ eigen_vector()
template<typename Tile , typename Policy >
|
inline |
The documentation for this class was generated from the following file:
- mpqc/chemistry/qc/lcao/ci/cis.h
