Collaboration diagram for mpqc::Energy:

Documentation

Taylor expansion of the molecular energy computed by a Wavefunction.

Public Member Functions
Energy (const KeyVal &kv)
The KeyVal constructor. More...

Energy (std::shared_ptr< Wavefunction > wfn, double prec)

Energy (const Energy &)=delete

double energy ()

const std::vector< double > & gradient ()

const std::vector< double > & hessian ()

Public Member Functions inherited from mpqc::WavefunctionProperty< double >
WavefunctionProperty (const KeyVal &kv)
The KeyVal constructor. More...

void evaluate () override

void compute () override

Additional Inherited Members
Public Types inherited from mpqc::WavefunctionProperty< double >
using base_type = math::TaylorExpansionFunction< double, MolecularCoordinates >

Protected Member Functions inherited from mpqc::WavefunctionProperty< double >
WavefunctionProperty (const KeyVal &kv, double default_precision)
The auxiliary KeyVal constructor. More...

const std::shared_ptr< Wavefunction > & wfn () const

void write (KeyVal &kv) const override

Constructor & Destructor Documentation

mpqc::Energy::Energy ( const KeyVal & kv )

inlineexplicit

The KeyVal constructor.

Parameters

kv	the KeyVal object, it will be queried for all keywords of the WavefunctionProperty class. \|

inline

This constructor is provided for convenient programmatic construction Request to compute energy value using Wavefunction.wfn to precision prec.

Parameters

wfn	the Wavefunction object that will compute the energy value
prec	the targer precision of the energy

mpqc::Energy::Energy ( const Energy & )

delete

double mpqc::Energy::energy ( )

inline

const std::vector<double>& mpqc::Energy::gradient ( )

inline

const std::vector<double>& mpqc::Energy::hessian ( )

inline

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