mpqc::lcao::RoothaanEffectiveFockBuilder< Tile, Policy > Class Template Reference

Collaboration diagram for mpqc::lcao::RoothaanEffectiveFockBuilder< Tile, Policy >:

Documentation

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

RoothaanEffectiveFockBuilder modifies a DistArrayVector of Fock matrices to a DistArrayVector of size 1 containing an effective Fock matrix (e.g. used for ROHF) (see C. C. J. Roothaan Rev Mod Phys 32, 179 (1960), DOI:10.1103/RevModPhys.32.179).

Public Types
using	base_type = EffectiveFockBuilder< Tile, Policy >
using	array_type = typename base_type::array_type
using	arrayvec_type = typename base_type::arrayvec_type
Public Types inherited from mpqc::lcao::EffectiveFockBuilder< Tile, Policy >
using	array_type = TA::DistArray< Tile, Policy >
using	arrayvec_type = TA::DistArrayVector< Tile, Policy >

Public Member Functions
	RoothaanEffectiveFockBuilder (array_type const &S)
	RoothaanEffectiveFockBuilder (RoothaanEffectiveFockBuilder const &)=default
	RoothaanEffectiveFockBuilder (RoothaanEffectiveFockBuilder &&)=default
RoothaanEffectiveFockBuilder &	operator= (RoothaanEffectiveFockBuilder const &)=default
RoothaanEffectiveFockBuilder &	operator= (RoothaanEffectiveFockBuilder &&)=default
	~RoothaanEffectiveFockBuilder ()
arrayvec_type	operator() (arrayvec_type const &F, arrayvec_type const &D) const override
	produces an effective Fock matrix for restricted orbitals More...
Public Member Functions inherited from mpqc::lcao::EffectiveFockBuilder< Tile, Policy >
	EffectiveFockBuilder ()=default
	EffectiveFockBuilder (EffectiveFockBuilder const &)=default
	EffectiveFockBuilder (EffectiveFockBuilder &&)=default
EffectiveFockBuilder &	operator= (EffectiveFockBuilder const &)=default
EffectiveFockBuilder &	operator= (EffectiveFockBuilder &&)=default
virtual	~EffectiveFockBuilder ()

Member Typedef Documentation

array_type

template<typename Tile , typename Policy >

using mpqc::lcao::RoothaanEffectiveFockBuilder< Tile, Policy >::array_type = typename base_type::array_type

arrayvec_type

template<typename Tile , typename Policy >

using mpqc::lcao::RoothaanEffectiveFockBuilder< Tile, Policy >::arrayvec_type = typename base_type::arrayvec_type

base_type

template<typename Tile , typename Policy >

using mpqc::lcao::RoothaanEffectiveFockBuilder< Tile, Policy >::base_type = EffectiveFockBuilder<Tile, Policy>

Constructor & Destructor Documentation

RoothaanEffectiveFockBuilder() [1/3]

template<typename Tile , typename Policy >

mpqc::lcao::RoothaanEffectiveFockBuilder< Tile, Policy >::RoothaanEffectiveFockBuilder ( array_type const &  S )

inline

RoothaanEffectiveFockBuilder() [2/3]

template<typename Tile , typename Policy >

mpqc::lcao::RoothaanEffectiveFockBuilder< Tile, Policy >::RoothaanEffectiveFockBuilder ( RoothaanEffectiveFockBuilder< Tile, Policy > const &  )

default

RoothaanEffectiveFockBuilder() [3/3]

template<typename Tile , typename Policy >

mpqc::lcao::RoothaanEffectiveFockBuilder< Tile, Policy >::RoothaanEffectiveFockBuilder ( RoothaanEffectiveFockBuilder< Tile, Policy > &&  )

default

~RoothaanEffectiveFockBuilder()

template<typename Tile , typename Policy >

mpqc::lcao::RoothaanEffectiveFockBuilder< Tile, Policy >::~RoothaanEffectiveFockBuilder ( )

inline

Member Function Documentation

operator()()

template<typename Tile , typename Policy >

RoothaanEffectiveFockBuilder< Tile, Policy >::arrayvec_type mpqc::lcao::RoothaanEffectiveFockBuilder< Tile, Policy >::operator() ( arrayvec_type const &  F, arrayvec_type const &  D  ) const

overridevirtual

produces an effective Fock matrix for restricted orbitals

Parameters

F	the unmodified DistArrayVector of Fock matrices
D	the DistArrayVector of (1-particle) density matrices

Returns

The modified DistArrayVector of Fock matrices

Note

must have overlap matrix stored in member S_

Implements mpqc::lcao::EffectiveFockBuilder< Tile, Policy >.

operator=() [1/2]

template<typename Tile , typename Policy >

RoothaanEffectiveFockBuilder& mpqc::lcao::RoothaanEffectiveFockBuilder< Tile, Policy >::operator= ( RoothaanEffectiveFockBuilder< Tile, Policy > &&  )

default

operator=() [2/2]

template<typename Tile , typename Policy >

RoothaanEffectiveFockBuilder& mpqc::lcao::RoothaanEffectiveFockBuilder< Tile, Policy >::operator= ( RoothaanEffectiveFockBuilder< Tile, Policy > const &  )

default

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

• mpqc/chemistry/qc/lcao/scf/effective_fock_builder.h
• mpqc/chemistry/qc/lcao/scf/effective_fock_builder.ipp