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 > &registry) 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 >

DFFockBuilder< Tile, Policy, Integral >::result_type mpqc::lcao::DFFockBuilder< Tile, Policy, Integral >::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.

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 >

const array_type& mpqc::lcao::DFFockBuilder< Tile, Policy, Integral >::inv ( ) const

inline

log_iter()

template<typename Tile , typename Policy , typename Integral >

void mpqc::lcao::DFFockBuilder< Tile, Policy, Integral >::log_iter ( std::ostream &  os ) const

inlineoverride

register_fock()

template<typename Tile , typename Policy , typename Integral >

void mpqc::lcao::DFFockBuilder< Tile, Policy, Integral >::register_fock ( const arrayvec_type &  fock, FormulaRegistry< array_type > &  registry  ) const

inlineoverride

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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