mpqc::lcao::RMP2F12< Tile > Class Template Reference

Documentation

template<typename Tile>
class mpqc::lcao::RMP2F12< Tile >

MP2F12 method for closed shell.

Public Types
using	TArray = TA::DistArray< Tile, TA::SparsePolicy >

Public Member Functions
	RMP2F12 (const KeyVal &kv)
	~RMP2F12 ()
void	obsolete () override
const std::shared_ptr< Eigen::VectorXd >	orbital_energy () const
const double	mp2_corr_energy () const
const double	f12_energy () const
const double	cabs_singles_energy () const

Protected Member Functions
bool	can_evaluate (Energy *energy) override
void	evaluate (Energy *result) override
std::tuple< RowMatrix< double >, RowMatrix< double > >	compute ()

Protected Attributes
char	approximation_
TA::SparseShape< float >	ijkl_shape_
bool	cabs_singles_
std::shared_ptr< Wavefunction >	ref_wfn_
std::shared_ptr< Eigen::VectorXd >	f_pq_diagonal_

Member Typedef Documentation

TArray

template<typename Tile >

using mpqc::lcao::RMP2F12< Tile >::TArray = TA::DistArray<Tile, TA::SparsePolicy>

Constructor & Destructor Documentation

RMP2F12()

template<typename Tile >

mpqc::lcao::RMP2F12< Tile >::RMP2F12

(

const KeyVal &

kv

)

KeyVal constructor

Parameters

kv	keywords: takes all keywords from LCAOWavefunction

Keyword	Type	Default	Description
ref	Wavefunction	none	reference Wavefunction, RHF for example
approximation	char	C	approximation to use (C or D)
cabs_singles	bool	true	if do CABSSingles calculation

Member functions for RMP2F12 class

~RMP2F12()

template<typename Tile >

mpqc::lcao::RMP2F12< Tile >::~RMP2F12 ( )

inline

Member Function Documentation

cabs_singles_energy()

template<typename Tile >

const double mpqc::lcao::RMP2F12< Tile >::cabs_singles_energy ( ) const

inline

can_evaluate()

template<typename Tile >

bool mpqc::lcao::RMP2F12< Tile >::can_evaluate ( Energy *  energy )

overrideprotected

compute()

template<typename Tile >

std::tuple< RowMatrix< double >, RowMatrix< double > > mpqc::lcao::RMP2F12< Tile >::compute

protected

compute mp2f12 energy

Returns

tuple of E_MP2 matrix and E_F12 matrix

evaluate()

template<typename Tile >

void mpqc::lcao::RMP2F12< Tile >::evaluate ( Energy *  result )

overrideprotected

f12_energy()

template<typename Tile >

const double mpqc::lcao::RMP2F12< Tile >::f12_energy ( ) const

inline

mp2_corr_energy()

template<typename Tile >

const double mpqc::lcao::RMP2F12< Tile >::mp2_corr_energy ( ) const

inline

obsolete()

template<typename Tile >

void mpqc::lcao::RMP2F12< Tile >::obsolete

override

orbital_energy()

template<typename Tile >

const std::shared_ptr<Eigen::VectorXd> mpqc::lcao::RMP2F12< Tile >::orbital_energy ( ) const

inline

Member Data Documentation

approximation_

template<typename Tile >

char mpqc::lcao::RMP2F12< Tile >::approximation_

protected

cabs_singles_

template<typename Tile >

bool mpqc::lcao::RMP2F12< Tile >::cabs_singles_

protected

f_pq_diagonal_

template<typename Tile >

std::shared_ptr<Eigen::VectorXd> mpqc::lcao::RMP2F12< Tile >::f_pq_diagonal_

protected

ijkl_shape_

template<typename Tile >

TA::SparseShape<float> mpqc::lcao::RMP2F12< Tile >::ijkl_shape_

protected

ref_wfn_

template<typename Tile >

std::shared_ptr<Wavefunction> mpqc::lcao::RMP2F12< Tile >::ref_wfn_

protected

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

• mpqc/chemistry/qc/lcao/f12/fwd.h
• mpqc/chemistry/qc/lcao/f12/mp2f12.h
• mpqc/chemistry/qc/lcao/f12/mp2f12.ipp