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

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

Search Results

Documentation

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

Public Types

Public Member Functions

Protected Member Functions

Protected Attributes

Member Typedef Documentation

◆ TArray

Constructor & Destructor Documentation

◆ RMP2F12()

◆ ~RMP2F12()

Member Function Documentation

◆ cabs_singles_energy()

◆ can_evaluate()

◆ compute()

◆ evaluate()

◆ f12_energy()

◆ mp2_corr_energy()

◆ obsolete()

◆ orbital_energy()

Member Data Documentation

◆ approximation_

◆ cabs_singles_

◆ f_pq_diagonal_

◆ ijkl_shape_

◆ ref_wfn_

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