mpqc::lcao::DBRMP2< Tile, Policy > Class Template Reference

Collaboration diagram for mpqc::lcao::DBRMP2< Tile, Policy >:

Documentation

template<typename Tile, typename Policy>
class mpqc::lcao::DBRMP2< Tile, Policy >

Dual basis MP2 method for closed shell system.

KeyVal type keyword: DBRMP2

Public Types
using	TArray = TA::DistArray< Tile, Policy >
using	LCAOFactoryType = lcao::LCAOFactory< Tile, Policy >

Public Member Functions
	DBRMP2 ()=default
virtual	~DBRMP2 ()=default
	DBRMP2 (const KeyVal &kv)
void	obsolete () override
virtual double	compute_scf_correction ()
	function More...
Public Member Functions inherited from mpqc::lcao::RMP2< Tile, Policy >
	RMP2 (const KeyVal &kv)
virtual	~RMP2 ()
void	obsolete () override
const std::shared_ptr< lcao::Wavefunction >	refwfn () const

Protected Member Functions
void	init ()
Protected Member Functions inherited from mpqc::lcao::RMP2< Tile, Policy >
bool	can_evaluate (Energy *energy) override
void	evaluate (Energy *result) override
virtual double	compute ()
	function to compute mp2 correlation energy More...

Additional Inherited Members
Protected Attributes inherited from mpqc::lcao::RMP2< Tile, Policy >
std::shared_ptr< lcao::Wavefunction >	ref_wfn_
	initialize orbitals More...

Member Typedef Documentation

LCAOFactoryType

template<typename Tile , typename Policy >

using mpqc::lcao::DBRMP2< Tile, Policy >::LCAOFactoryType = lcao::LCAOFactory<Tile, Policy>

TArray

template<typename Tile , typename Policy >

using mpqc::lcao::DBRMP2< Tile, Policy >::TArray = TA::DistArray<Tile, Policy>

Constructor & Destructor Documentation

DBRMP2() [1/2]

template<typename Tile , typename Policy >

mpqc::lcao::DBRMP2< Tile, Policy >::DBRMP2 ( )

default

~DBRMP2()

template<typename Tile , typename Policy >

virtual mpqc::lcao::DBRMP2< Tile, Policy >::~DBRMP2 ( )

virtualdefault

DBRMP2() [2/2]

template<typename Tile , typename Policy >

mpqc::lcao::DBRMP2< Tile, Policy >::DBRMP2

(

const KeyVal &

kv

)

member function of DBRMP2

Member Function Documentation

compute_scf_correction()

template<typename Tile , typename Policy >

double mpqc::lcao::DBRMP2< Tile, Policy >::compute_scf_correction

virtual

function

Reimplemented in mpqc::lcao::DFDBRMP2< Tile, Policy >.

init()

template<typename Tile , typename Policy >

void mpqc::lcao::DBRMP2< Tile, Policy >::init

protected

obsolete()

template<typename Tile , typename Policy >

void mpqc::lcao::DBRMP2< Tile, Policy >::obsolete

override

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

• mpqc/chemistry/qc/lcao/mbpt/dbmp2.h
• mpqc/chemistry/qc/lcao/mbpt/dbmp2.ipp