mpqc::lcao::DFRMP2< Tile, Policy > Class Template Reference

Documentation

template<typename Tile, typename Policy>
class mpqc::lcao::DFRMP2< Tile, Policy >

MP2 class for closed-shell system with density fitting.

KeyVal type of this class DF-RMP2

Public Member Functions
	DFRMP2 (const KeyVal &kv)
	~DFRMP2 ()

Protected Member Functions
double	compute () override
	override the compute function from RMP2 More...

Constructor & Destructor Documentation

DFRMP2()

template<typename Tile , typename Policy >

mpqc::lcao::DFRMP2< Tile, Policy >::DFRMP2

(

const KeyVal &

kv

)

KeyVal constructor

Parameters

kv

a KeyVal object; it will be queried for all keywords of RMP2 as well as the following additional keywords: Keyword Type Default Description "coarse grain" boolean true if true, construct 4-index MO integrals one subblock at a time; this greatly reduces the memory requirements and takes advantage of the permutational symmetry, thus reducing the operation count by a factor of 2.

~DFRMP2()

template<typename Tile , typename Policy >

mpqc::lcao::DFRMP2< Tile, Policy >::~DFRMP2 ( )

inline

Member Function Documentation

compute()

template<typename Tile , typename Policy >

double mpqc::lcao::DFRMP2< Tile, Policy >::compute

overrideprotected

override the compute function from RMP2

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

• mpqc/chemistry/qc/lcao/mbpt/fwd.h
• mpqc/chemistry/qc/lcao/mbpt/mp2.h
• mpqc/chemistry/qc/lcao/mbpt/mp2.ipp