mpqc::lcao::PaoPnoRMP2< T, P > Class Template Reference

Documentation

template<typename T, typename P>
class mpqc::lcao::PaoPnoRMP2< T, P >

PNO MP2 in PAO basis (with OSV as optional intermediate basis)

Public Member Functions
	PaoPnoRMP2 (KeyVal const &kv)
virtual	~PaoPnoRMP2 ()
bool	can_evaluate (Energy *energy) override
	implements Energy::Provider::can_evaluate() More...
void	evaluate (Energy *result) override
	implements Energy::Provider::evaluate() More...
void	obsolete () override
const std::shared_ptr< lcao::Wavefunction >	ref_wfn () const

Constructor & Destructor Documentation

PaoPnoRMP2()

template<typename T , typename P >

mpqc::lcao::PaoPnoRMP2< T, P >::PaoPnoRMP2

(

KeyVal const &

kv

)

KeyVal constructor

Parameters

kv	KeyVal object; it will be queried for all keywords of LCAOWavefunction::LCAOWavefunction(const KeyVal&) and the following additional keywords:

Keyword	Type	Default	Description
tpno	real	1e-9	The PNO truncation threshold. This non-negative integer specifies the screening threshold for the eigenvalues of the pair density. Setting this to zero will cause the full (untruncated) set of PNOs to be used.
"use osvs"	boolean	false	If true, will use OSV as the intermediate basis for PNO construction.
tosv	real	the value of tpno	The OSV truncation threshold. This non-negative integer specifies the screening threshold for the eigenvalues of the pair density of the diagonal pairs. Setting this to zero will cause the full (untruncated) set of OSVs to be used.
tIJ	real	1e-7	The pair truncation threshold.
localizer	class	none	will use this object to localize the occupied orbitals; if given an empty object, will use FBLocalizer with default parameters

~PaoPnoRMP2()

template<typename T , typename P >

virtual mpqc::lcao::PaoPnoRMP2< T, P >::~PaoPnoRMP2 ( )

inlinevirtual

Member Function Documentation

can_evaluate()

template<typename T , typename P >

bool mpqc::lcao::PaoPnoRMP2< T, P >::can_evaluate ( Energy *  energy )

inlineoverride

implements Energy::Provider::can_evaluate()

evaluate()

template<typename T , typename P >

void mpqc::lcao::PaoPnoRMP2< T, P >::evaluate ( Energy *  result )

override

implements Energy::Provider::evaluate()

obsolete()

template<typename T , typename P >

void mpqc::lcao::PaoPnoRMP2< T, P >::obsolete ( )

inlineoverride

ref_wfn()

template<typename T , typename P >

const std::shared_ptr<lcao::Wavefunction> mpqc::lcao::PaoPnoRMP2< T, P >::ref_wfn ( ) const

inline

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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/pao_to_pno_mp2.h
• mpqc/chemistry/qc/lcao/mbpt/pao_to_pno_mp2.ipp