GQCP::QCStructure< _QCModel, _Scalar > Class Template Reference

#include <QCStructure.hpp>

Collaboration diagram for GQCP::QCStructure< _QCModel, _Scalar >:

Public Types
using	QCModel = _QCModel
using	Scalar = _Scalar

Public Member Functions
	QCStructure (const std::vector< Scalar > &energies, const std::vector< QCModel > &model_parameters)
Scalar	energy (const size_t i=0) const
Scalar	groundStateEnergy () const
const QCModel &	parameters (const size_t i=0) const
const QCModel &	groundStateParameters () const

Detailed Description

template<typename _QCModel, typename _Scalar = double>
class GQCP::QCStructure< _QCModel, _Scalar >

A quantum chemical structure. It encapsulates (energy, optimal parameter)-pairs for the ground state, and possibly excited states.

Template Parameters

_QCModel	The type of the optimal model parameters.
_Scalar	The scalar type of the energy: real or complex.

Member Typedef Documentation

QCModel

template<typename _QCModel , typename _Scalar = double>

using GQCP::QCStructure< _QCModel, _Scalar >::QCModel = _QCModel

Scalar

template<typename _QCModel , typename _Scalar = double>

using GQCP::QCStructure< _QCModel, _Scalar >::Scalar = _Scalar

Constructor & Destructor Documentation

QCStructure()

template<typename _QCModel , typename _Scalar = double>

GQCP::QCStructure< _QCModel, _Scalar >::QCStructure ( const std::vector< Scalar > &  energies, const std::vector< QCModel > &  model_parameters  )

inline

Parameters

energies	The electronic energies for the ground state and possibly for the excited states.
model_parameters	The optimal model parameters for the ground state and possibly for the excited states.

Member Function Documentation

energy()

template<typename _QCModel , typename _Scalar = double>

Scalar GQCP::QCStructure< _QCModel, _Scalar >::energy ( const size_t  i = 0 ) const

inline

Parameters

i	The index of an excited state.

Returns

The electronic energy corresponding to the i-th excited state.

groundStateEnergy()

template<typename _QCModel , typename _Scalar = double>

Scalar GQCP::QCStructure< _QCModel, _Scalar >::groundStateEnergy ( ) const

inline

Returns

The ground state electronic energy for this quantum chemical structure.

groundStateParameters()

template<typename _QCModel , typename _Scalar = double>

const QCModel & GQCP::QCStructure< _QCModel, _Scalar >::groundStateParameters ( ) const

inline

Returns

The ground state model parameters for this quantum chemical structure.

parameters()

template<typename _QCModel , typename _Scalar = double>

const QCModel & GQCP::QCStructure< _QCModel, _Scalar >::parameters ( const size_t  i = 0 ) const

inline

Parameters

i	The index of an excited state.

Returns

The optimal model parameters corresponding to the i-th excited state.

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

• /__w/GQCP/GQCP/gqcp/include/QCMethod/QCStructure.hpp