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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
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
