mpqc::lcao::CCSD_PNO< Tile, Policy > Class Template Reference
Collaboration diagram for mpqc::lcao::CCSD_PNO< Tile, Policy >:

Documentation

template<typename Tile, typename Policy>
class mpqc::lcao::CCSD_PNO< Tile, Policy >

CCSD_PNO class.

keyword to call this class CCSD-PNO

Public Member Functions

 CCSD_PNO ()=default
 
 CCSD_PNO (const KeyVal &kv)
 
 ~CCSD_PNO ()=default
 
- Public Member Functions inherited from mpqc::lcao::cc::CCSD< Tile, Policy >
 CCSD ()=default
 
 CCSD (const KeyVal &kv)
 
virtual ~CCSD ()
 
void obsolete () override
 
TArray t1 () const
 
TArray t2 () const
 
bool is_df () const
 
bool is_cp_ccsdt () const
 
double cp_ccsdt_precision () const
 
double cp_ccsdt_rank () const
 
bool is_reduced_abcd_memory () const
 
void set_t1 (const TArray &t1)
 
void set_t2 (const TArray &t2)
 
bool verbose () const
 
void set_target_precision (double precision)
 
const AOFactory::DirectTArrayget_direct_ao_integral () const
 
- Public Member Functions inherited from mpqc::lcao::LCAOWavefunction< Tile, Policy >
 LCAOWavefunction (const KeyVal &kv)
 The KeyVal constructor. More...
 
virtual ~LCAOWavefunction ()=default
 
LCAOFactoryTypelcao_factory ()
 
const LCAOFactoryTypelcao_factory () const
 
AOFactoryTypeao_factory ()
 
const AOFactoryTypeao_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
 

Protected Member Functions

void evaluate (Energy *result) override
 compute function More...
 
- Protected Member Functions inherited from mpqc::lcao::cc::CCSD< Tile, Policy >
bool can_evaluate (Energy *energy) override
 
void evaluate (Energy *energy) override
 
double compute_ccsd (TArray &t1, TArray &t2)
 
double compute_rpa_ccsd (TArray &t1, TArray &t2)
 
std::shared_ptr< const EigenVector< typename Tile::numeric_type > > orbital_energy ()
 
void set_orbital_energy (const EigenVector< typename Tile::numeric_type > &orbital_energy)
 
const TArray get_Xab ()
 get three center integral (X|ab) More...
 
const TArray get_Xij ()
 get three center integral (X|ij) More...
 
const TArray get_Xai ()
 get three center integral (X|ai) More...
 
virtual const TArray get_ijab ()
 <ij|ab> More...
 
virtual const TArray get_ijkl ()
 <ij|kl> More...
 
virtual const TArray get_abcd ()
 <ab|cd> More...
 
virtual const TArray get_iabc ()
 <ia|bc> More...
 
virtual const TArray get_iajb ()
 <ia|jb> More...
 
virtual const TArray get_ijka ()
 <ij|ka> More...
 
virtual const TArray get_fock_ia ()
 <i|f|a> More...
 
virtual const TArray get_fock_ij ()
 <i|f|j> More...
 
virtual const TArray get_fock_ab ()
 <a|f|b> More...
 
virtual const TArray get_fock_pq ()
 <p|f|q> More...
 
- 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)
 

Additional Inherited Members

- Public Types inherited from mpqc::lcao::cc::CCSD< Tile, Policy >
using TArray = TA::DistArray< Tile, Policy >
 
using AOFactory = gaussian::AOFactory< Tile, Policy >
 
- 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 >
 
- Protected Attributes inherited from mpqc::lcao::cc::CCSD< Tile, Policy >
TArray T1_
 protected members More...
 
TArray T2_
 
KeyVal kv_
 
std::string solver_str_
 
std::shared_ptr<::mpqc::cc::Solver< TArray > > solver_
 
std::shared_ptr< Wavefunctionref_wfn_
 
AOFactory::DirectTArray direct_ao_array_
 
bool df_
 
bool reduced_abcd_memory_ = false
 
std::string method_
 
std::size_t max_iter_
 
double target_precision_
 
double computed_precision_ = std::numeric_limits<double>::max()
 
bool verbose_
 
double ccsd_corr_energy_
 
bool cp_ccsd_
 
bool cp_ccsd_t_
 
double cp3_precision_
 
double cp4_precision_
 
double cp3_rank_
 
double cp4_rank_
 
bool cp4_on_
 
bool cp_ps_
 
bool cp_robust_
 
double rank_block_factor_
 
int had_block_size_
 
bool ta_als_ = false
 
bool zero_t1_
 
std::string approximation_
 
double alpha_
 
double beta_
 
bool RPA_with_exchange_
 
std::shared_ptr< const EigenVector< typename Tile::numeric_type > > f_pq_diagonal_
 diagonal elements of the Fock matrix (not necessarily the eigenvalues) More...
 

Constructor & Destructor Documentation

◆ CCSD_PNO() [1/2]

template<typename Tile , typename Policy >
mpqc::lcao::CCSD_PNO< Tile, Policy >::CCSD_PNO ( )
default

◆ CCSD_PNO() [2/2]

template<typename Tile , typename Policy >
mpqc::lcao::CCSD_PNO< Tile, Policy >::CCSD_PNO ( const KeyVal kv)

KeyVal constructor

Parameters
kvkeywords : all keywords for LCAOWavefunciton
KeyWord Type Default Description
ref wfn none reference wavefunction, RHF for example
df bool false choice of using density fitting

◆ ~CCSD_PNO()

template<typename Tile , typename Policy >
mpqc::lcao::CCSD_PNO< Tile, Policy >::~CCSD_PNO ( )
default

Member Function Documentation

◆ evaluate()

template<typename Tile , typename Policy >
void mpqc::lcao::CCSD_PNO< Tile, Policy >::evaluate ( Energy result)
overrideprotected

compute function


The documentation for this class was generated from the following files: