mpqc::lcao::RMP2< Tile, Policy > Class Template Reference

Documentation

template<typename Tile, typename Policy>
class mpqc::lcao::RMP2< Tile, Policy >

MP2 class for closed-shell system.

KeyVal type of this class RMP2

Public Member Functions
	RMP2 (const KeyVal &kv)
virtual	~RMP2 ()
void	obsolete () override
const std::shared_ptr< lcao::Wavefunction >	refwfn () const

Protected Member Functions
bool	can_evaluate (Energy *energy) override
void	evaluate (Energy *result) override
virtual double	compute ()
	function to compute mp2 correlation energy More...

Protected Attributes
std::shared_ptr< lcao::Wavefunction >	ref_wfn_
	initialize orbitals More...

Constructor & Destructor Documentation

RMP2()

template<typename Tile , typename Policy >

mpqc::lcao::RMP2< Tile, Policy >::RMP2

(

const KeyVal &

kv

)

KeyVal constructor

Parameters

kv	a KeyVal object; it will be queried for all keywords of LCAOWavefunction as well as the following additional keywords: Keyword Type Default Description ref Wavefunction none reference Wavefunction, RHF for example

~RMP2()

template<typename Tile , typename Policy >

virtual mpqc::lcao::RMP2< Tile, Policy >::~RMP2 ( )

inlinevirtual

Member Function Documentation

can_evaluate()

template<typename Tile , typename Policy >

bool mpqc::lcao::RMP2< Tile, Policy >::can_evaluate ( Energy *  energy )

overrideprotected

compute()

template<typename Tile , typename Policy >

double mpqc::lcao::RMP2< Tile, Policy >::compute

protectedvirtual

function to compute mp2 correlation energy

evaluate()

template<typename Tile , typename Policy >

void mpqc::lcao::RMP2< Tile, Policy >::evaluate ( Energy *  result )

overrideprotected

obsolete()

template<typename Tile , typename Policy >

void mpqc::lcao::RMP2< Tile, Policy >::obsolete

override

refwfn()

template<typename Tile , typename Policy >

const std::shared_ptr< Wavefunction > mpqc::lcao::RMP2< Tile, Policy >::refwfn

Member Data Documentation

ref_wfn_

template<typename Tile , typename Policy >

std::shared_ptr<lcao::Wavefunction> mpqc::lcao::RMP2< Tile, Policy >::ref_wfn_

protected

initialize orbitals

---

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