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mpqc::lcao::FockBuilder< Tile, Policy > Class Template Referenceabstract
Collaboration diagram for mpqc::lcao::FockBuilder< Tile, Policy >:
Documentation
template<typename Tile, typename Policy>
class mpqc::lcao::FockBuilder< Tile, Policy >
FockBuilder computes the (2-e part) of the Fock matrix using either the (1-particle) density matrix or the occupied orbital AO coefficients.
Public Types | |
| using array_type = TA::DistArray< Tile, Policy > | |
| using arrayvec_type = TA::DistArrayVector< Tile, Policy > | |
| using result_type = std::tuple< arrayvec_type, std::optional< double > > | |
 Public Types inherited from mpqc::DescribedClass | |
| typedef std::shared_ptr< DescribedClass >(* keyval_ctor_wrapper_type) (const KeyVal &) | |
Public Member Functions | |
| virtual ~FockBuilder () | |
| virtual result_type operator() (arrayvec_type const &D, arrayvec_type const &C, double target_precision=std::numeric_limits< double >::epsilon())=0 | |
| computes the 2-e part of the Fock matrix More... | |
| virtual void log_iter (std::ostream &os=ExEnv::out0()) const | |
| virtual void register_fock (const arrayvec_type &, FormulaRegistry< array_type > &) const =0 | |
| Public Member Functions inherited from mpqc::DescribedClass | |
| DescribedClass ()=default | |
| virtual ~DescribedClass () | |
| std::string class_key () const | |
| Public Member Functions inherited from mpqc::enable_shared_from_this< DescribedClass > | |
| virtual ~enable_shared_from_this ()=default | |
| std::shared_ptr< DescribedClass > shared_from_this () | |
| returns the pointer to this object More... | |
| std::shared_ptr< std::add_const_t< DescribedClass > > shared_from_this () const | |
| returns the pointer to this object More... | |
| Public Member Functions inherited from mpqc::detail::virt_base_of_enable_shared_from_this | |
| virtual ~virt_base_of_enable_shared_from_this ()=default | |
| bool shared_from_this_possible () const | |
| template<typename Target , typename = std::enable_if_t<!std::is_const_v<Target>>> | |
| std::shared_ptr< Target > cast_shared_from_this_to () | |
| returns the pointer to this cast to a particular type More... | |
| template<typename Target > | |
| std::shared_ptr< std::add_const_t< Target > > cast_shared_from_this_to () const | |
| returns the pointer to this cast to a particular type More... | |
Additional Inherited Members | |
| Static Public Member Functions inherited from mpqc::DescribedClass | |
| static keyval_ctor_wrapper_type type_to_keyval_ctor (const std::string &type_name) | |
| template<typename T > | |
| static void register_keyval_ctor () | |
| template<typename T > | |
| static bool is_registered () | |
| template<typename T > | |
| static std::string class_key () | |
| static const keyval_ctor_registry_type & keyval_ctor_registry () | |
| returns const ref to the keyval ctor registry More... | |
Member Typedef Documentation
◆ array_type
template<typename Tile , typename Policy >
| using mpqc::lcao::FockBuilder< Tile, Policy >::array_type = TA::DistArray<Tile, Policy> |
◆ arrayvec_type
template<typename Tile , typename Policy >
| using mpqc::lcao::FockBuilder< Tile, Policy >::arrayvec_type = TA::DistArrayVector<Tile, Policy> |
◆ result_type
template<typename Tile , typename Policy >
| using mpqc::lcao::FockBuilder< Tile, Policy >::result_type = std::tuple<arrayvec_type, std::optional<double> > |
Constructor & Destructor Documentation
◆ ~FockBuilder()
template<typename Tile , typename Policy >
|
inlinevirtual |
Member Function Documentation
◆ log_iter()
template<typename Tile , typename Policy >
|
inlinevirtual |
Logs the iteration info (timings, etc.)
- Parameters
-
os the ostream for writing the iteration log
Reimplemented in mpqc::lcao::DFJ4cKBuilder< Tile, Policy >, mpqc::lcao::ClrDfJCadfKFockBuilder< Tile, Policy, DirectArray >, and mpqc::lcao::CadfFockBuilder< Tile, Policy, DirectArray >.
◆ operator()()
template<typename Tile , typename Policy >
|
pure virtual |
computes the 2-e part of the Fock matrix
- Parameters
-
D the (1-particle) density matrix C the occupied orbital AO coefficient matrix target_precision the (absolute) target precision of the Fock matrix; this precision is not in general guaranteed, but the actual precision of the Fock matrix is usually proportional to this value.
- Returns
- the 2-electron contribution to the Fock matrix and optional correction to the energy, e.g. due to nonlinear dependence of (components) of the Fock matrix on the density (for example, the exchange-correlation contribution)
- Note
- the energy correction for Fock matrix
Fwhen added toF.Dshould produce the correct energy
Implemented in mpqc::lcao::JKFockBuilder< Tile, Policy >.
◆ register_fock()
template<typename Tile , typename Policy >
|
pure virtual |
The documentation for this class was generated from the following file:
- mpqc/chemistry/qc/lcao/scf/fock_builder.h
