GQCP::T2Amplitudes< _Scalar > Class Template Reference

#include <T2Amplitudes.hpp>

Inheritance diagram for GQCP::T2Amplitudes< _Scalar >:

Collaboration diagram for GQCP::T2Amplitudes< _Scalar >:

Public Types
using	Scalar = _Scalar
using	Self = T2Amplitudes< Scalar >
Public Types inherited from GQCP::CRTP< _Derived >
using	Derived = _Derived

Public Member Functions
	T2Amplitudes (const ImplicitRankFourTensorSlice< Scalar > &t, const OrbitalSpace &orbital_space)
	T2Amplitudes (const ImplicitRankFourTensorSlice< Scalar > &t, const size_t N, const size_t M)
Scalar	operator() (const size_t i, const size_t j, const size_t a, const size_t b) const
Scalar &	operator() (const size_t i, const size_t j, const size_t a, const size_t b)
const ImplicitRankFourTensorSlice< Scalar > &	asImplicitRankFourTensorSlice () const
const OrbitalSpace &	orbitalSpace () const
Scalar	norm () const
Self &	operator+= (const Self &rhs) override
Self &	operator*= (const Scalar &a) override
Public Member Functions inherited from GQCP::VectorSpaceArithmetic< T2Amplitudes< _Scalar >, _Scalar >
virtual T2Amplitudes< _Scalar > &	operator+= (const T2Amplitudes< _Scalar > &rhs)=0
virtual T2Amplitudes< _Scalar > &	operator*= (const _Scalar &a)=0
T2Amplitudes< _Scalar > &	operator-= (const T2Amplitudes< _Scalar > &rhs)
T2Amplitudes< _Scalar >	operator- () const
Public Member Functions inherited from GQCP::CRTP< _Derived >
Derived &	derived ()
const Derived &	derived () const

Static Public Member Functions
static T2Amplitudes< Scalar >	Perturbative (const SquareMatrix< Scalar > &f, const SquareRankFourTensor< Scalar > &V_A, const OrbitalSpace &orbital_space)

Detailed Description

template<typename _Scalar>
class GQCP::T2Amplitudes< _Scalar >

The coupled-cluster T2-amplitudes t_{ij}^{ab}.

In general, these are spinor amplitudes, but they may be used to represent spin-orbital amplitudes as well.

Parameters

_Scalar

The scalar type that represents one of the amplitudes.

Member Typedef Documentation

Scalar

template<typename _Scalar >

using GQCP::T2Amplitudes< _Scalar >::Scalar = _Scalar

Self

template<typename _Scalar >

using GQCP::T2Amplitudes< _Scalar >::Self = T2Amplitudes<Scalar>

Constructor & Destructor Documentation

T2Amplitudes() [1/2]

template<typename _Scalar >

GQCP::T2Amplitudes< _Scalar >::T2Amplitudes ( const ImplicitRankFourTensorSlice< Scalar > &  t, const OrbitalSpace &  orbital_space  )

inline

Construct T2-amplitudes given their representation as an ImplicitRankFourTensorSlice and explicit occupied-virtual orbital space.

Parameters

t	The T2-amplitudes as an implicit tensor, implementing intuitive operator(i,j,a,b) calls.
orbital_space	The orbital space which encapsulates the occupied-virtual separation.

T2Amplitudes() [2/2]

template<typename _Scalar >

GQCP::T2Amplitudes< _Scalar >::T2Amplitudes ( const ImplicitRankFourTensorSlice< Scalar > &  t, const size_t  N, const size_t  M  )

inline

Construct the T2-amplitudes given their representation as an ImplicitRankFourTensorSlice and an implicit occupied-virtual orbital space determined by the given number of occupied orbitals and total number of orbitals.

Parameters

t	The T2-amplitudes as an implicit tensor, implementing intuitive operator(i,j,a,b) calls.
N	The number of occupied orbitals.
M	The total number of orbitals.

Member Function Documentation

asImplicitRankFourTensorSlice()

template<typename _Scalar >

const ImplicitRankFourTensorSlice< Scalar > & GQCP::T2Amplitudes< _Scalar >::asImplicitRankFourTensorSlice ( ) const

inline

Returns

The T2-amplitudes as an ImplicitRankFourTensorSlice.

norm()

template<typename _Scalar >

Scalar GQCP::T2Amplitudes< _Scalar >::norm ( ) const

inline

Returns

The Frobenius norm of these T2-amplitudes.

operator()() [1/2]

template<typename _Scalar >

Scalar & GQCP::T2Amplitudes< _Scalar >::operator() ( const size_t  i, const size_t  j, const size_t  a, const size_t  b  )

inline

Access one of the T2-amplitudes.

Parameters

i	An occupied index.
j	An occupied index.
a	A virtual index.
b	A virtual index.

Returns

A writable reference to the T2-amplitude corresponding to t_{ij}^{ab}

operator()() [2/2]

template<typename _Scalar >

Scalar GQCP::T2Amplitudes< _Scalar >::operator() ( const size_t  i, const size_t  j, const size_t  a, const size_t  b  ) const

inline

Access one of the T2-amplitudes.

Parameters

i	An occupied index.
j	An occupied index.
a	A virtual index.
b	A virtual index.

Returns

A read-only reference to the T2-amplitude t_{ij}^{ab}.

operator*=()

template<typename _Scalar >

Self & GQCP::T2Amplitudes< _Scalar >::operator*= ( const Scalar &  a )

inlineoverridevirtual

Scalar multiplication-assignment.

Implements GQCP::VectorSpaceArithmetic< T2Amplitudes< _Scalar >, _Scalar >.

operator+=()

template<typename _Scalar >

Self & GQCP::T2Amplitudes< _Scalar >::operator+= ( const Self &  rhs )

inlineoverride

Addition-assignment.

orbitalSpace()

template<typename _Scalar >

const OrbitalSpace & GQCP::T2Amplitudes< _Scalar >::orbitalSpace ( ) const

inline

Returns

The orbital space for these T2-amplitudes, which encapsulates the occupied-virtual separation.

Perturbative()

template<typename _Scalar >

static T2Amplitudes< Scalar > GQCP::T2Amplitudes< _Scalar >::Perturbative ( const SquareMatrix< Scalar > &  f, const SquareRankFourTensor< Scalar > &  V_A, const OrbitalSpace &  orbital_space  )

inlinestatic

Create perturbative T2-amplitudes.

Parameters

f	The (inactive) Fock matrix.
V_A	The antisymmetrized two-electron integrals (in physicist's notation).
orbital_space	The orbital space which encapsulates the occupied-virtual separation.

Returns

T2-amplitudes calculated from an initial perturbative result.

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

• /__w/GQCP/GQCP/gqcp/include/QCModel/CC/T2Amplitudes.hpp