mpqc::Energy Class Reference

Collaboration diagram for mpqc::Energy:

Documentation

Taylor expansion of the molecular energy computed by a Wavefunction.

Classes
class	Provider

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

Energy() [1/3]

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. |

Note

This constructor overrides the default target precision to 1e-9 .

Energy() [2/3]

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

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

Energy() [3/3]

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

delete

Member Function Documentation

energy()

double mpqc::Energy::energy ( )

inline

gradient()

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

inline

hessian()

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

inline

---

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

• mpqc/chemistry/qc/properties/energy.h
• mpqc/chemistry/qc/properties/energy.cpp