mpqc::WavefunctionProperty< Value > Class Template Reference

Documentation

template<typename Value>
class mpqc::WavefunctionProperty< Value >

WavefunctionProperty computes a Taylor expansion of a molecular property using a visiting Wavefunction .

This is to be used as a base class for ALL properties of Wavefunction classes. To create a new wavefunction property class P:

• derive class P from WavefunctionProperty<Value> and implement WavefunctionProperty<Value>::do_evaluate() as P::do_evaluate()
• define class P::Provider to be used as a public base of any Wavefunction that can compute it

Public Types
using	base_type = math::TaylorExpansionFunction< Value, MolecularCoordinates >

Public Member Functions
	WavefunctionProperty (const KeyVal &kv)
	The KeyVal constructor. More...
void	evaluate () override
void	compute () override

Protected Member Functions
const std::shared_ptr< Wavefunction > &	wfn () const
virtual void	do_evaluate ()=0
	WavefunctionProperty (const KeyVal &kv, double default_precision)
	The auxiliary KeyVal constructor. More...
void	write (KeyVal &kv) const override

Member Typedef Documentation

base_type

template<typename Value >

using mpqc::WavefunctionProperty< Value >::base_type = math::TaylorExpansionFunction<Value, MolecularCoordinates>

Constructor & Destructor Documentation

WavefunctionProperty() [1/2]

template<typename Value >

mpqc::WavefunctionProperty< Value >::WavefunctionProperty ( const KeyVal &  kv )

inline

The KeyVal constructor.

Parameters

kv	the KeyVal object to be queried

The KeyVal object will be queried for all keywords of the auxiliary KeyVal ctor of the MolecularTaylorExpansion class, as well as the following keywords:

Keyword	Type	Default	Description
wfn	Wavefunction	none	the Wavefunction that will compute this
coords	MolecularCoordinates	CartMolecularCoordinates from the Molecule object of the Wavefunction object	the molecular coordinates

WavefunctionProperty() [2/2]

template<typename Value >

mpqc::WavefunctionProperty< Value >::WavefunctionProperty ( const KeyVal &  kv, double  default_precision  )

inlineprotected

The auxiliary KeyVal constructor.

Like standard KeyVal ctor, except accepts extra defaults from derived classes. Queries same keywords.

Parameters

kv	the KeyVal object to be queried
default_precision	the default precision to be used by MolecularTaylorExpansion

Member Function Documentation

compute()

template<typename Value >

void mpqc::WavefunctionProperty< Value >::compute ( )

inlineoverride

do_evaluate()

template<typename Value >

virtual void mpqc::WavefunctionProperty< Value >::do_evaluate ( )

protectedpure virtual

evaluate()

template<typename Value >

void mpqc::WavefunctionProperty< Value >::evaluate ( )

inlineoverride

wfn()

template<typename Value >

const std::shared_ptr<Wavefunction>& mpqc::WavefunctionProperty< Value >::wfn ( ) const

inlineprotected

write()

template<typename Value >

void mpqc::WavefunctionProperty< Value >::write ( KeyVal &  kv ) const

inlineoverrideprotected

---

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

• mpqc/chemistry/qc/properties/fwd.h
• mpqc/chemistry/qc/properties/property.h