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mpqc::lcao::DFFockBuilder< Tile, Policy, Integral > Class Template Reference
Public Types | |
| using base_type = JKFockBuilder< Tile, Policy > | |
| using array_type = typename base_type::array_type | |
| using arrayvec_type = typename base_type::arrayvec_type | |
| using result_type = typename base_type::result_type | |
Public Member Functions | |
| DFFockBuilder (array_type const &M, Integral const &eri3) | |
| DFFockBuilder constructor takes a metric matrix. More... | |
| DFFockBuilder (const KeyVal &kv) | |
| const array_type & inv () const | |
| void register_fock (const arrayvec_type &fock, FormulaRegistry< array_type > ®istry) const override | |
| result_type compute (arrayvec_type const &D, arrayvec_type const &C, double scale_J_by=1, double scale_K_by=1, double target_precision=std::numeric_limits< double >::epsilon()) override | |
| This builder requires the user to compute coefficients. More... | |
| void log_iter (std::ostream &os) const override | |
Member Typedef Documentation
◆ array_type
template<typename Tile , typename Policy , typename Integral >
| using mpqc::lcao::DFFockBuilder< Tile, Policy, Integral >::array_type = typename base_type::array_type |
◆ arrayvec_type
template<typename Tile , typename Policy , typename Integral >
| using mpqc::lcao::DFFockBuilder< Tile, Policy, Integral >::arrayvec_type = typename base_type::arrayvec_type |
◆ base_type
template<typename Tile , typename Policy , typename Integral >
| using mpqc::lcao::DFFockBuilder< Tile, Policy, Integral >::base_type = JKFockBuilder<Tile, Policy> |
◆ result_type
template<typename Tile , typename Policy , typename Integral >
| using mpqc::lcao::DFFockBuilder< Tile, Policy, Integral >::result_type = typename base_type::result_type |
Constructor & Destructor Documentation
◆ DFFockBuilder() [1/2]
template<typename Tile , typename Policy , typename Integral >
| mpqc::lcao::DFFockBuilder< Tile, Policy, Integral >::DFFockBuilder | ( | array_type const & | M, |
| Integral const & | eri3 | ||
| ) |
DFFockBuilder constructor takes a metric matrix.
This is to avoid forcing the user to construct the inverse sqrt or cholesky decomposition of the metric and to allow the behavior of the FockBuilder to change without requiring user code to change.
◆ DFFockBuilder() [2/2]
template<typename Tile , typename Policy , typename Integral >
| mpqc::lcao::DFFockBuilder< Tile, Policy, Integral >::DFFockBuilder | ( | const KeyVal & | kv | ) |
Member Function Documentation
◆ compute()
template<typename Tile , typename Policy , typename Integral >
|
override |
This builder requires the user to compute coefficients.
Integral is a type that can be used in a TiledArray expression, the template is to allow for Direct Integral wrappers or other options.
◆ inv()
template<typename Tile , typename Policy , typename Integral >
|
inline |
◆ log_iter()
template<typename Tile , typename Policy , typename Integral >
|
inlineoverride |
◆ register_fock()
template<typename Tile , typename Policy , typename Integral >
|
inlineoverride |
The documentation for this class was generated from the following files:
- mpqc/chemistry/qc/lcao/scf/fwd.h
- mpqc/chemistry/qc/lcao/scf/traditional_df_fock_builder.h
- mpqc/chemistry/qc/lcao/scf/traditional_df_fock_builder.ipp
