mpqc::lcao::f12::F12PairEnergyReductor< Tile > Struct Template Reference

Documentation

template<typename Tile>
struct mpqc::lcao::f12::F12PairEnergyReductor< Tile >

tile reductor that computes pair contributions to the F12 energy

Given (a tile of) an F12 theory intermediate (V, B, X, and C) computes its contribution to the pair energies in the diagonal F12 approximation. The energy contribution from intermediate element is proportional to , (NB for both terms contribute). The coefficients will depend on the definition of the geminal, will differ between intermediates linear and quadratic in the geminal; they will also vary with the reference case, e.g. closed-shell spin-restricted case, open-shell, or spin-unrestricted cases.

1. if pairspin == none (closed-shell reference) will compute pair energies for i<=j
2. if pairspin == aa/bb will compute pair energies for i<j
3. if pairspin == ab will compute pair energies for all ij
4. if pairspin == s0 will compute pair energies for all i<=j
5. if pairspin == s1 will compute pair energies for all i<j

Public Types
enum	PairSpin {   PairSpin::none, PairSpin::aa, PairSpin::bb, PairSpin::ab,   PairSpin::s0, PairSpin::s1 }
using	result_type = RowMatrix< typename Tile::scalar_type >
using	argument_type = Tile

Public Member Functions
	F12PairEnergyReductor ()=default
	F12PairEnergyReductor (F12PairEnergyReductor const &)=default
	F12PairEnergyReductor (double cijij, double cijji, int _n1, int _n2=-1, PairSpin sc=PairSpin::none)
result_type	operator() () const
result_type	operator() (result_type const &t) const
void	operator() (result_type &me, result_type const &other) const
void	operator() (result_type &me, argument_type const &tile) const

Public Attributes
double	c_ijij
double	c_ijji
int	n1
int	n2
PairSpin	spincase
	spin case More...

Member Typedef Documentation

argument_type

template<typename Tile >

using mpqc::lcao::f12::F12PairEnergyReductor< Tile >::argument_type = Tile

result_type

template<typename Tile >

using mpqc::lcao::f12::F12PairEnergyReductor< Tile >::result_type = RowMatrix<typename Tile::scalar_type>

Member Enumeration Documentation

PairSpin

template<typename Tile >

enum mpqc::lcao::f12::F12PairEnergyReductor::PairSpin

strong

Enumerator
none
aa
bb
ab
s0
s1

Constructor & Destructor Documentation

F12PairEnergyReductor() [1/3]

template<typename Tile >

mpqc::lcao::f12::F12PairEnergyReductor< Tile >::F12PairEnergyReductor ( )

default

F12PairEnergyReductor() [2/3]

template<typename Tile >

mpqc::lcao::f12::F12PairEnergyReductor< Tile >::F12PairEnergyReductor ( F12PairEnergyReductor< Tile > const &  )

default

F12PairEnergyReductor() [3/3]

template<typename Tile >

mpqc::lcao::f12::F12PairEnergyReductor< Tile >::F12PairEnergyReductor ( double  cijij, double  cijji, int  _n1, int  _n2 = -1, PairSpin  sc = PairSpin::none  )

inline

Member Function Documentation

operator()() [1/4]

template<typename Tile >

result_type mpqc::lcao::f12::F12PairEnergyReductor< Tile >::operator() ( ) const

inline

operator()() [2/4]

template<typename Tile >

void mpqc::lcao::f12::F12PairEnergyReductor< Tile >::operator() ( result_type &  me, argument_type const &  tile  ) const

inline

operator()() [3/4]

template<typename Tile >

void mpqc::lcao::f12::F12PairEnergyReductor< Tile >::operator() ( result_type &  me, result_type const &  other  ) const

inline

operator()() [4/4]

template<typename Tile >

result_type mpqc::lcao::f12::F12PairEnergyReductor< Tile >::operator() ( result_type const &  t ) const

inline

Member Data Documentation

c_ijij

template<typename Tile >

double mpqc::lcao::f12::F12PairEnergyReductor< Tile >::c_ijij

c_ijji

template<typename Tile >

double mpqc::lcao::f12::F12PairEnergyReductor< Tile >::c_ijji

n1

template<typename Tile >

int mpqc::lcao::f12::F12PairEnergyReductor< Tile >::n1

of geminal orbitals for electron 1

n2

template<typename Tile >

int mpqc::lcao::f12::F12PairEnergyReductor< Tile >::n2

of geminal orbitals for electron 2

spincase

template<typename Tile >

PairSpin mpqc::lcao::f12::F12PairEnergyReductor< Tile >::spincase

spin case

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The documentation for this struct was generated from the following file:

• mpqc/chemistry/qc/lcao/integrals/f12_utility.h