GQCP::DysonOrbital< _Scalar > Class Template Reference

#include <DysonOrbital.hpp>

Collaboration diagram for GQCP::DysonOrbital< _Scalar >:

Public Types
using	Scalar = _Scalar

Public Member Functions
	DysonOrbital ()=default
	DysonOrbital (const size_t K)
	DysonOrbital (const VectorX< Scalar > &amplitudes)
const VectorX< Scalar > &	amplitudes () const

Static Public Member Functions
template<typename Z = Scalar>
static enable_if_t< std::is_same< Z, double >::value, DysonOrbital< double > >	TransitionAmplitudes (const LinearExpansion< double, SpinResolvedONVBasis > &linear_expansion_J, const LinearExpansion< double, SpinResolvedONVBasis > &linear_expansion_I)
template<typename Z = Scalar>
static enable_if_t< std::is_same< Z, double >::value, DysonOrbital< double > >	TransitionAmplitudes (const LinearExpansion< double, SpinUnresolvedONVBasis > &linear_expansion_J, const LinearExpansion< double, SpinUnresolvedONVBasis > &linear_expansion_I)

Detailed Description

template<typename _Scalar>
class GQCP::DysonOrbital< _Scalar >

A Dyson orbital. It encapsulates a set of Dyson amplitudes that are its expansion coefficients in a spinor basis.

Template Parameters

Scalar

The scalar type of the Dyson amplitudes.

Member Typedef Documentation

Scalar

template<typename _Scalar >

using GQCP::DysonOrbital< _Scalar >::Scalar = _Scalar

Constructor & Destructor Documentation

DysonOrbital() [1/3]

template<typename _Scalar >

GQCP::DysonOrbital< _Scalar >::DysonOrbital ( )

default

The default constructor.

DysonOrbital() [2/3]

template<typename _Scalar >

GQCP::DysonOrbital< _Scalar >::DysonOrbital ( const size_t  K )

inline

Construct a Dyson orbital with all Dyson amplitudes set to zero.

Parameters

K	The dimension of the amplitude vector, i.e. the dimension of a related orbital basis.

DysonOrbital() [3/3]

template<typename _Scalar >

GQCP::DysonOrbital< _Scalar >::DysonOrbital ( const VectorX< Scalar > &  amplitudes )

inline

Construct a Dyson orbital with corresponding Dyson amplitudes.

Parameters

amplitudes

The Dyson amplitudes for the Dyson orbital. They are indicated as <N-1|a_p|N>, where 'p' is the index of spinor p.

Member Function Documentation

amplitudes()

template<typename _Scalar >

const VectorX< Scalar > & GQCP::DysonOrbital< _Scalar >::amplitudes ( ) const

inline

Returns

The Dyson amplitudes for the Dyson orbital. They are indicated as <N-1|a_p|N>, where 'p' is the index of spinor p.

TransitionAmplitudes() [1/2]

template<typename _Scalar >

template<typename Z = Scalar>

static enable_if_t< std::is_same< Z, double >::value, DysonOrbital< double > > GQCP::DysonOrbital< _Scalar >::TransitionAmplitudes ( const LinearExpansion< double, SpinResolvedONVBasis > &  linear_expansion_J, const LinearExpansion< double, SpinResolvedONVBasis > &  linear_expansion_I  )

inlinestatic

Create a Dyson orbital from the formula for its amplitudes <N_1|a_p|N>.

Parameters

linear_expansion_J	The N-electron wave function in a spin-resolved ONV basis.
linear_expansion_I	The (N-1)-electron wave function in a spin-resolved ONV basis. It should be expressed in the same orbital basis as the N-electron wave function.

Returns

A Dyson orbital incorporating Dyson amplitudes.

TransitionAmplitudes() [2/2]

template<typename _Scalar >

template<typename Z = Scalar>

static enable_if_t< std::is_same< Z, double >::value, DysonOrbital< double > > GQCP::DysonOrbital< _Scalar >::TransitionAmplitudes ( const LinearExpansion< double, SpinUnresolvedONVBasis > &  linear_expansion_J, const LinearExpansion< double, SpinUnresolvedONVBasis > &  linear_expansion_I  )

inlinestatic

Create a Dyson orbital from the formula for its amplitudes <N_1|a_p|N>.

Parameters

linear_expansion_J	The N-electron wave function in a spin-unresolved ONV basis.
linear_expansion_I	The (N-1)-electron wave function in a spin-unresolved ONV basis. It should be expressed in the same orbital basis as the N-electron wave function.

Returns

A Dyson orbital incorporating Dyson amplitudes.

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

• /__w/GQCP/GQCP/gqcp/include/Processing/Properties/DysonOrbital.hpp