mpqc::lcao::pno::MP2Solver Class Reference

Collaboration diagram for mpqc::lcao::pno::MP2Solver:

Documentation

The PNO MP2 energy solver.

Public Member Functions
template<typename Tile , typename Policy >
	MP2Solver (TA::DistArray< Tile, Policy > const &Focc, double precision, bool time_iters)
	Performs 1st-phase construction. More...
IdxMap< 2, PNODataTile > const &	pairs () const
	Constant accessor for the hashtable holding local pairs data. More...
IdxMap< 2, PNODataTile > &	pairs ()
	Accessor for the hashtable holding local pairs data. More...
IdxMap< 3, RowMatrixXd > const &	overlaps () const
	Constant accessor for the hashtable holding local PNO overlaps. More...
IdxMap< 3, RowMatrixXd > &	overlaps ()
	Accessor for the hashtable holding local PNO overlaps. More...
void	write_pair (std::array< int, 2 > IJ, PNODataTile &&p)
	inserts pair data into pair data hashtable More...
double	energy ()
	evaluates the PNO MP2 correlation energy by solving PNO MP1 equations iteratively More...

Constructor & Destructor Documentation

MP2Solver()

template<typename Tile , typename Policy >

mpqc::lcao::pno::MP2Solver::MP2Solver ( TA::DistArray< Tile, Policy > const &  Focc, double  precision, bool  time_iters  )

inline

Performs 1st-phase construction.

Note

MP2Solver has 2-phase construction: first metadata is initialized, then PNOs and overlaps are in initialized in the second phase.

Template Parameters

Tile	a TA Tile type
Policy	a TA Policy type

Parameters

Focc	active occupied Fock matrix
precision	a positive real number; the MP1 amplitude solver will iterate until energy changes by less than precision as well as the (vector) 1-norm of the residual (per pair) is less than precision
time_iters	if true, will print out verbose timing information

Member Function Documentation

energy()

double mpqc::lcao::pno::MP2Solver::energy ( )

inline

evaluates the PNO MP2 correlation energy by solving PNO MP1 equations iteratively

Returns

the PNO MP2 correlation energy

overlaps() [1/2]

IdxMap<3, RowMatrixXd>& mpqc::lcao::pno::MP2Solver::overlaps ( )

inline

Accessor for the hashtable holding local PNO overlaps.

Returns

a reference to the hashtable holding local PNO overlaps

overlaps() [2/2]

IdxMap<3, RowMatrixXd> const& mpqc::lcao::pno::MP2Solver::overlaps ( ) const

inline

Constant accessor for the hashtable holding local PNO overlaps.

Returns

a const reference to the hashtable holding local PNO overlaps

pairs() [1/2]

IdxMap<2, PNODataTile>& mpqc::lcao::pno::MP2Solver::pairs ( )

inline

Accessor for the hashtable holding local pairs data.

Returns

a reference to the hashtable holding local pairs data

pairs() [2/2]

IdxMap<2, PNODataTile> const& mpqc::lcao::pno::MP2Solver::pairs ( ) const

inline

Constant accessor for the hashtable holding local pairs data.

Returns

a const reference to the hashtable holding local pairs data

write_pair()

void mpqc::lcao::pno::MP2Solver::write_pair ( std::array< int, 2 >  IJ, PNODataTile &&  p  )

inline

inserts pair data into pair data hashtable

Note

this function is reentrant

Parameters

[in]	IJ	pair index
[in]	p	a PnoPair object that contains pair data

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

• mpqc/chemistry/qc/lcao/mbpt/pno/pno_solver.h