#include <Simple1DM.hpp>

Inheritance diagram for GQCP::Simple1DM< _Scalar, _DerivedDM >:

Collaboration diagram for GQCP::Simple1DM< _Scalar, _DerivedDM >:

Public Types
using	Scalar = _Scalar

using	DerivedDM = _DerivedDM

using	Self = Simple1DM< Scalar, DerivedDM >

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
	Simple1DM (const SquareMatrix< Scalar > &D)

	Simple1DM ()

const SquareMatrix< Scalar > &	matrix () const

SquareMatrix< Scalar > &	matrix ()

size_t	numberOfOrbitals () const

double	norm () 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::Simple1DM< _Scalar, _DerivedDM >

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

This class is used as a base class for Orbital1DM and G1DM, since they are both expressed using a single matrix, as opposed to SpinResolved1DM, which uses separate alpha- and beta- matrices. 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::Simple1DM< _Scalar, _DerivedDM >::DerivedDM = _DerivedDM

◆ Scalar

template<typename _Scalar , typename _DerivedDM >

using GQCP::Simple1DM< _Scalar, _DerivedDM >::Scalar = _Scalar

◆ Self

template<typename _Scalar , typename _DerivedDM >

using GQCP::Simple1DM< _Scalar, _DerivedDM >::Self = Simple1DM<Scalar, DerivedDM>

◆ Transformation

template<typename _Scalar , typename _DerivedDM >

using GQCP::Simple1DM< _Scalar, _DerivedDM >::Transformation = typename DensityMatrixTraits<DerivedDM>::Transformation

Constructor & Destructor Documentation

◆ Simple1DM() [1/2]

template<typename _Scalar , typename _DerivedDM >

GQCP::Simple1DM< _Scalar, _DerivedDM >::Simple1DM ( const SquareMatrix< Scalar > & D )

inline

Create a Simple1DM from its matrix representation.

Parameters

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

◆ Simple1DM() [2/2]

template<typename _Scalar , typename _DerivedDM >

GQCP::Simple1DM< _Scalar, _DerivedDM >::Simple1DM ( )

inline

The default constructor.

Member Function Documentation

◆ matrix() [1/2]

template<typename _Scalar , typename _DerivedDM >

SquareMatrix< Scalar > & GQCP::Simple1DM< _Scalar, _DerivedDM >::matrix ( )

inline

Returns: A writable reference to the matrix representation of this one-electron density matrix.

◆ matrix() [2/2]

template<typename _Scalar , typename _DerivedDM >

const SquareMatrix< Scalar > & GQCP::Simple1DM< _Scalar, _DerivedDM >::matrix ( ) const

inline

Returns: A read-only reference to the matrix representation of this one-electron density matrix.

◆ norm()

template<typename _Scalar , typename _DerivedDM >

double GQCP::Simple1DM< _Scalar, _DerivedDM >::norm ( ) const

inline

Returns: The norm of this 1-DM.

Note: This linear algebraic API is required for conformance in ConsecutiveIteratesNormConvergence.

◆ numberOfOrbitals()

template<typename _Scalar , typename _DerivedDM >

size_t GQCP::Simple1DM< _Scalar, _DerivedDM >::numberOfOrbitals ( ) const

inline

Returns: The number of orbitals that this one-electron density matrix is related to.

◆ operator*=()

template<typename _Scalar , typename _DerivedDM >

DerivedDM & GQCP::Simple1DM< _Scalar, _DerivedDM >::operator*= ( const Scalar & a )

inlineoverridevirtual

Scalar multiplication-assignment.

Implements GQCP::VectorSpaceArithmetic< _DerivedDM, _Scalar >.

◆ operator+=()

template<typename _Scalar , typename _DerivedDM >

DerivedDM & GQCP::Simple1DM< _Scalar, _DerivedDM >::operator+= ( const DerivedDM & rhs )

inlineoverridevirtual

Addition-assignment.

Implements GQCP::VectorSpaceArithmetic< _DerivedDM, _Scalar >.

◆ rotated()

template<typename _Scalar , typename _DerivedDM >

DerivedDM GQCP::Simple1DM< _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.

◆ transformed()

template<typename _Scalar , typename _DerivedDM >

DerivedDM GQCP::Simple1DM< _Scalar, _DerivedDM >::transformed ( const Transformation & T ) const

inlineoverride

Apply the basis transformation and return the resulting 1-DM.

Parameters

T	The basis transformation.

Returns: The basis-transformed 1-DM.

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

/__w/GQCP/GQCP/gqcp/include/DensityMatrix/Simple1DM.hpp

Public Types

Public Member Functions

Detailed Description

Member Typedef Documentation

◆ DerivedDM

◆ Scalar

◆ Self

◆ Transformation

Constructor & Destructor Documentation

◆ Simple1DM() [1/2]

◆ Simple1DM() [2/2]

Member Function Documentation

◆ matrix() [1/2]

◆ matrix() [2/2]

◆ norm()

◆ numberOfOrbitals()

◆ operator*=()

◆ operator+=()

◆ rotated()

◆ transformed()