GQCP::Simple2DM< _Scalar, _DerivedDM > Class Template Reference

#include <Simple2DM.hpp>

Inheritance diagram for GQCP::Simple2DM< _Scalar, _DerivedDM >:

Collaboration diagram for GQCP::Simple2DM< _Scalar, _DerivedDM >:

Public Types
using	Scalar = _Scalar
using	DerivedDM = _DerivedDM
using	Self = Simple2DM< Scalar, DerivedDM >
using	OneDM = typename DensityMatrixTraits< DerivedDM >::OneDM
using	Transformation = typename DensityMatrixTraits< DerivedDM >::Transformation
Public Types inherited from GQCP::BasisTransformable< _DerivedDM >
using	Transformation = typename BasisTransformableTraits< _DerivedDM >::Transformation
Public Types inherited from GQCP::JacobiRotatable< _DerivedDM >
using	JacobiRotationType = typename JacobiRotatableTraits< _DerivedDM >::JacobiRotationType
Public Types inherited from GQCP::CRTP< _Derived >
using	Derived = _Derived

Public Member Functions
	Simple2DM (const SquareRankFourTensor< Scalar > &d)
	Simple2DM ()
const SquareRankFourTensor< Scalar > &	tensor () const
SquareRankFourTensor< Scalar > &	tensor ()
size_t	numberOfOrbitals () const
OneDM	reduce () const
Scalar	trace () const
DerivedDM &	operator+= (const DerivedDM &rhs) override
DerivedDM &	operator*= (const Scalar &a) override
DerivedDM	transformed (const Transformation &T) const override
DerivedDM	rotated (const JacobiRotation &jacobi_rotation) const override
Public Member Functions inherited from GQCP::BasisTransformable< _DerivedDM >
virtual _DerivedDM	transformed (const Transformation &T) const=0
virtual void	transform (const Transformation &T)
virtual _DerivedDM	rotated (const Transformation &U) const
void	rotate (const Transformation &U)
Public Member Functions inherited from GQCP::JacobiRotatable< _DerivedDM >
virtual _DerivedDM	rotated (const JacobiRotationType &jacobi_rotation) const=0
void	rotate (const JacobiRotationType &jacobi_rotation)
Public Member Functions inherited from GQCP::VectorSpaceArithmetic< _DerivedDM, _Scalar >
virtual _DerivedDM &	operator+= (const _DerivedDM &rhs)=0
virtual _DerivedDM &	operator*= (const _Scalar &a)=0
_DerivedDM &	operator-= (const _DerivedDM &rhs)
_DerivedDM	operator- () const
Public Member Functions inherited from GQCP::CRTP< _Derived >
Derived &	derived ()
const Derived &	derived () const

Detailed Description

template<typename _Scalar, typename _DerivedDM>
class GQCP::Simple2DM< _Scalar, _DerivedDM >

A two-electron density matrix that is described by a single tensor.

This class is used as a base class for Orbital2DM and G2DM, since they are both expressed using a single tensor, as opposed to SpinResolved2DM, which uses separate alpha- and beta- tensor. The word 'simple' is used here as an antonym for 'compound'.

Template Parameters

_Scalar	The scalar type used for a density matrix element: real or complex.
_DerivedDM	The type of the density matrix that derives from this class, enabling CRTP and compile-time polymorphism.

Member Typedef Documentation

DerivedDM

template<typename _Scalar , typename _DerivedDM >

using GQCP::Simple2DM< _Scalar, _DerivedDM >::DerivedDM = _DerivedDM

OneDM

template<typename _Scalar , typename _DerivedDM >

using GQCP::Simple2DM< _Scalar, _DerivedDM >::OneDM = typename DensityMatrixTraits<DerivedDM>::OneDM

Scalar

template<typename _Scalar , typename _DerivedDM >

using GQCP::Simple2DM< _Scalar, _DerivedDM >::Scalar = _Scalar

Self

template<typename _Scalar , typename _DerivedDM >

using GQCP::Simple2DM< _Scalar, _DerivedDM >::Self = Simple2DM<Scalar, DerivedDM>

Transformation

template<typename _Scalar , typename _DerivedDM >

using GQCP::Simple2DM< _Scalar, _DerivedDM >::Transformation = typename DensityMatrixTraits<DerivedDM>::Transformation

Constructor & Destructor Documentation

Simple2DM() [1/2]

template<typename _Scalar , typename _DerivedDM >

GQCP::Simple2DM< _Scalar, _DerivedDM >::Simple2DM ( const SquareRankFourTensor< Scalar > &  d )

inline

Create a Simple2DM from its matrix representation.

Parameters

D	The matrix representation of the two-electron density matrix.

Simple2DM() [2/2]

template<typename _Scalar , typename _DerivedDM >

GQCP::Simple2DM< _Scalar, _DerivedDM >::Simple2DM ( )

inline

The default constructor.

Member Function Documentation

numberOfOrbitals()

template<typename _Scalar , typename _DerivedDM >

size_t GQCP::Simple2DM< _Scalar, _DerivedDM >::numberOfOrbitals ( ) const

inline

Returns

The number of orbitals that are related to this 2-DM.

operator*=()

template<typename _Scalar , typename _DerivedDM >

DerivedDM & GQCP::Simple2DM< _Scalar, _DerivedDM >::operator*= ( const Scalar &  a )

inlineoverridevirtual

Scalar multiplication-assignment.

Implements GQCP::VectorSpaceArithmetic< _DerivedDM, _Scalar >.

operator+=()

template<typename _Scalar , typename _DerivedDM >

DerivedDM & GQCP::Simple2DM< _Scalar, _DerivedDM >::operator+= ( const DerivedDM &  rhs )

inlineoverridevirtual

Addition-assignment.

Implements GQCP::VectorSpaceArithmetic< _DerivedDM, _Scalar >.

reduce()

template<typename _Scalar , typename _DerivedDM >

OneDM GQCP::Simple2DM< _Scalar, _DerivedDM >::reduce ( ) const

inline

Returns

A partial contraction D(p,q) of the 2-DM, where D(p,q) = d(p,q,r,r).

rotated()

template<typename _Scalar , typename _DerivedDM >

DerivedDM GQCP::Simple2DM< _Scalar, _DerivedDM >::rotated ( const JacobiRotation &  jacobi_rotation ) const

inlineoverride

Apply the Jacobi rotation and return the result.

Parameters

jacobi_rotation

The Jacobi rotation.

Returns

The Jacobi-transformed object.

tensor() [1/2]

template<typename _Scalar , typename _DerivedDM >

SquareRankFourTensor< Scalar > & GQCP::Simple2DM< _Scalar, _DerivedDM >::tensor ( )

inline

Returns

A writable reference to the matrix representation of this two-electron density matrix.

tensor() [2/2]

template<typename _Scalar , typename _DerivedDM >

const SquareRankFourTensor< Scalar > & GQCP::Simple2DM< _Scalar, _DerivedDM >::tensor ( ) const

inline

Returns

A read-only reference to the matrix representation of this two-electron density matrix.

trace()

template<typename _Scalar , typename _DerivedDM >

Scalar GQCP::Simple2DM< _Scalar, _DerivedDM >::trace ( ) const

inline

Returns

The trace of the 2-DM, i.e. d(p,p,q,q).

transformed()

template<typename _Scalar , typename _DerivedDM >

DerivedDM GQCP::Simple2DM< _Scalar, _DerivedDM >::transformed ( const Transformation &  T ) const

inlineoverride

Apply the basis transformation and return the resulting two-electron integrals.

Parameters

T	The basis transformation

Returns

The basis-transformed one-electron integrals.

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

• /__w/GQCP/GQCP/gqcp/include/DensityMatrix/Simple2DM.hpp