GQCP::SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator > Class Template Reference

#include <SQHamiltonian.hpp>

Inheritance diagram for GQCP::SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator >:

Collaboration diagram for GQCP::SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator >:

Public Types
using	ScalarSQOneElectronOperator = _ScalarSQOneElectronOperator
using	ScalarSQTwoElectronOperator = _ScalarSQTwoElectronOperator
using	SpinorTag = typename ScalarSQOneElectronOperator::SpinorTag
using	Scalar = typename ScalarSQOneElectronOperator::Scalar
using	Self = SQHamiltonian< ScalarSQOneElectronOperator, ScalarSQTwoElectronOperator >
using	OneDM = typename OperatorTraits< ScalarSQOneElectronOperator >::OneDM
using	TwoDM = typename OperatorTraits< ScalarSQOneElectronOperator >::TwoDM
using	Transformation = typename OperatorTraits< ScalarSQOneElectronOperator >::Transformation
using	JacobiRotationType = typename JacobiRotatableTraits< ScalarSQOneElectronOperator >::JacobiRotationType
Public Types inherited from GQCP::BasisTransformable< SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator > >
using	Transformation = typename BasisTransformableTraits< SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator > >::Transformation
Public Types inherited from GQCP::JacobiRotatable< SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator > >
using	JacobiRotationType = typename JacobiRotatableTraits< SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator > >::JacobiRotationType

Public Member Functions
	SQHamiltonian (const std::vector< ScalarSQOneElectronOperator > &h_contributions, const std::vector< ScalarSQTwoElectronOperator > &g_contributions)
	SQHamiltonian (const ScalarSQOneElectronOperator &h, const ScalarSQTwoElectronOperator &g)
const ScalarSQOneElectronOperator &	core () const
ScalarSQOneElectronOperator &	core ()
const std::vector< ScalarSQOneElectronOperator > &	coreContributions () const
std::vector< ScalarSQOneElectronOperator > &	coreContributions ()
const ScalarSQTwoElectronOperator &	twoElectron () const
ScalarSQTwoElectronOperator &	twoElectron ()
const std::vector< ScalarSQTwoElectronOperator > &	twoElectronContributions () const
std::vector< ScalarSQTwoElectronOperator > &	twoElectronContributions ()
size_t	numberOfOrbitals () const
template<typename Z = SpinorTag>
enable_if_t< std::is_same< Z, RestrictedSpinOrbitalTag >::value||std::is_same< Z, GeneralSpinorTag >::value, double >	calculateEdmistonRuedenbergLocalizationIndex (const OrbitalSpace orbital_space) const
template<typename Z = SpinorTag>
enable_if_t< std::is_same< Z, RestrictedSpinOrbitalTag >::value||std::is_same< Z, GeneralSpinorTag >::value, ScalarSQOneElectronOperator >	calculateEffectiveOneElectronIntegrals () const
Scalar	calculateExpectationValue (const OneDM &D, const TwoDM &d) const
template<typename Z = SpinorTag>
enable_if_t< std::is_same< Z, RestrictedSpinOrbitalTag >::value||std::is_same< Z, GeneralSpinorTag >::value, SquareMatrix< Scalar > >	calculateFockianMatrix (const OneDM &D, const TwoDM &d) const
template<typename Z = SpinorTag>
enable_if_t< std::is_same< Z, RestrictedSpinOrbitalTag >::value||std::is_same< Z, GeneralSpinorTag >::value, SquareRankFourTensor< Scalar > >	calculateSuperFockianMatrix (const OneDM &D, const TwoDM &d) const
template<typename Z = SpinorTag>
enable_if_t< std::is_same< Z, GeneralSpinorTag >::value, ScalarSQOneElectronOperator >	calculateInactiveFockian (const OrbitalSpace orbital_space) const
template<typename Z = SpinorTag>
enable_if_t< std::is_same< Z, RestrictedSpinOrbitalTag >::value, ScalarSQOneElectronOperator >	calculateInactiveFockian (const OrbitalSpace orbital_space) const
Self	transformed (const Transformation &T) const override
Self	rotated (const JacobiRotationType &jacobi_rotation) const override
Self &	operator+= (const ScalarSQOneElectronOperator &sq_one_op)
Self &	operator-= (const ScalarSQOneElectronOperator &sq_one_op)
Self &	operator+= (const ScalarSQTwoElectronOperator &sq_two_op)
Self &	operator-= (const ScalarSQTwoElectronOperator &sq_two_op)
Public Member Functions inherited from GQCP::BasisTransformable< SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator > >
virtual SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator >	transformed (const Transformation &T) const=0
virtual void	transform (const Transformation &T)
virtual SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator >	rotated (const Transformation &U) const
void	rotate (const Transformation &U)
Public Member Functions inherited from GQCP::JacobiRotatable< SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator > >
virtual SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator >	rotated (const JacobiRotationType &jacobi_rotation) const=0
void	rotate (const JacobiRotationType &jacobi_rotation)

Static Public Member Functions
template<typename Z1 = Scalar, typename Z2 = SpinorTag>
static enable_if_t< std::is_same< Z1, double >::value &&std::is_same< Z2, RestrictedSpinorTag >::value, SQHamiltonian< ScalarSQOneElectronOperator, ScalarSQTwoElectronOperator > >	FromHubbard (const HubbardHamiltonian< double > &hubbard_hamiltonian)
template<typename Z = SpinorTag>
static enable_if_t< std::is_same< Z, UnrestrictedSpinorTag >::value, SQHamiltonian< ScalarSQOneElectronOperator, ScalarSQTwoElectronOperator > >	FromRestricted (const SQHamiltonian< ScalarRSQOneElectronOperator< Scalar >, ScalarRSQTwoElectronOperator< Scalar > > &r_hamiltonian)
template<typename Z = Scalar>
static enable_if_t< std::is_same< Z, double >::value, Self >	Random (const size_t dim)
template<typename Z1 = Scalar, typename Z2 = SpinorTag>
static enable_if_t< std::is_same< Z1, double >::value &&std::is_same< Z2, RestrictedSpinOrbitalTag >::value, SQHamiltonian< ScalarSQOneElectronOperator, ScalarSQTwoElectronOperator > >	FromFCIDUMP (const std::string &fcidump_filename)

Friends
Self	operator+ (Self lhs, const ScalarSQOneElectronOperator &rhs)
Self	operator+ (const ScalarSQOneElectronOperator &lhs, Self rhs)
Self	operator- (Self lhs, const ScalarSQOneElectronOperator &rhs)
Self	operator+ (Self lhs, const ScalarSQTwoElectronOperator &rhs)
Self	operator+ (const ScalarSQTwoElectronOperator &lhs, Self rhs)
Self	operator- (Self lhs, const ScalarSQTwoElectronOperator &rhs)

Detailed Description

template<typename _ScalarSQOneElectronOperator, typename _ScalarSQTwoElectronOperator>
class GQCP::SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator >

A second-quantized electronic Hamiltonian. It consists of one-electron (core) and two-electron contributions.

Template Parameters

_ScalarSQOneElectronOperator	The type of second-quantized one-electron operator underlying this Hamiltonian.
_ScalarSQTwoElectronOperator	The type of second-quantized two-electron operator underlying this Hamiltonian.

Member Typedef Documentation

JacobiRotationType

template<typename _ScalarSQOneElectronOperator , typename _ScalarSQTwoElectronOperator >

using GQCP::SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator >::JacobiRotationType = typename JacobiRotatableTraits<ScalarSQOneElectronOperator>::JacobiRotationType

OneDM

template<typename _ScalarSQOneElectronOperator , typename _ScalarSQTwoElectronOperator >

using GQCP::SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator >::OneDM = typename OperatorTraits<ScalarSQOneElectronOperator>::OneDM

Scalar

template<typename _ScalarSQOneElectronOperator , typename _ScalarSQTwoElectronOperator >

using GQCP::SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator >::Scalar = typename ScalarSQOneElectronOperator::Scalar

ScalarSQOneElectronOperator

template<typename _ScalarSQOneElectronOperator , typename _ScalarSQTwoElectronOperator >

using GQCP::SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator >::ScalarSQOneElectronOperator = _ScalarSQOneElectronOperator

ScalarSQTwoElectronOperator

template<typename _ScalarSQOneElectronOperator , typename _ScalarSQTwoElectronOperator >

using GQCP::SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator >::ScalarSQTwoElectronOperator = _ScalarSQTwoElectronOperator

Self

template<typename _ScalarSQOneElectronOperator , typename _ScalarSQTwoElectronOperator >

using GQCP::SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator >::Self = SQHamiltonian<ScalarSQOneElectronOperator, ScalarSQTwoElectronOperator>

SpinorTag

template<typename _ScalarSQOneElectronOperator , typename _ScalarSQTwoElectronOperator >

using GQCP::SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator >::SpinorTag = typename ScalarSQOneElectronOperator::SpinorTag

Transformation

template<typename _ScalarSQOneElectronOperator , typename _ScalarSQTwoElectronOperator >

using GQCP::SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator >::Transformation = typename OperatorTraits<ScalarSQOneElectronOperator>::Transformation

TwoDM

template<typename _ScalarSQOneElectronOperator , typename _ScalarSQTwoElectronOperator >

using GQCP::SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator >::TwoDM = typename OperatorTraits<ScalarSQOneElectronOperator>::TwoDM

Constructor & Destructor Documentation

SQHamiltonian() [1/2]

template<typename _ScalarSQOneElectronOperator , typename _ScalarSQTwoElectronOperator >

GQCP::SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator >::SQHamiltonian ( const std::vector< ScalarSQOneElectronOperator > &  h_contributions, const std::vector< ScalarSQTwoElectronOperator > &  g_contributions  )

inline

Initialize a SQHamiltonian for one- and two-electron contributions.

Parameters

h_contributions	The contributions to the total one-electron interaction operator.
g_contributions	The contributions to the total two-electron interaction operator.

SQHamiltonian() [2/2]

template<typename _ScalarSQOneElectronOperator , typename _ScalarSQTwoElectronOperator >

GQCP::SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator >::SQHamiltonian ( const ScalarSQOneElectronOperator &  h, const ScalarSQTwoElectronOperator &  g  )

inline

Create an SQHamiltonian from total one- and two-electron contributions.

Parameters

h	The total one-electron interaction operator, i.e. the core Hamiltonian.
g	The total two-electron interaction operator.

Member Function Documentation

calculateEdmistonRuedenbergLocalizationIndex()

template<typename _ScalarSQOneElectronOperator , typename _ScalarSQTwoElectronOperator >

template<typename Z = SpinorTag>

enable_if_t< std::is_same< Z, RestrictedSpinOrbitalTag >::value||std::is_same< Z, GeneralSpinorTag >::value, double > GQCP::SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator >::calculateEdmistonRuedenbergLocalizationIndex ( const OrbitalSpace  orbital_space ) const

inline

Calculate the Edmiston-Ruedenberg localization index, which is the trace of the two-electron integrals over only the occupied orbitals.

Parameters

orbital_space

An orbital space which denotes the occupied-active-virtual separation.

Returns

The Edmiston-Ruedenberg localization index.

Note

This method is not enabled for unrestricted Hamiltonians.

calculateEffectiveOneElectronIntegrals()

template<typename _ScalarSQOneElectronOperator , typename _ScalarSQTwoElectronOperator >

template<typename Z = SpinorTag>

enable_if_t< std::is_same< Z, RestrictedSpinOrbitalTag >::value||std::is_same< Z, GeneralSpinorTag >::value, ScalarSQOneElectronOperator > GQCP::SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator >::calculateEffectiveOneElectronIntegrals ( ) const

inline

Calculate the effective one-electron integrals. These are the core integrals, with the contributions form a Kronecker delta-term in the two-electron integrals.

Returns

The effective one-electron integrals.

Note

This method is not enabled for unrestricted Hamiltonians.

calculateExpectationValue()

template<typename _ScalarSQOneElectronOperator , typename _ScalarSQTwoElectronOperator >

Scalar GQCP::SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator >::calculateExpectationValue ( const OneDM &  D, const TwoDM &  d  ) const

inline

Calculate the electronic energy, i.e. the expectation value of this Hamiltonian.

Parameters

D	The 1-DM.
d	The 2-DM.

Returns

The expectation value of this Hamiltonian.

calculateFockianMatrix()

template<typename _ScalarSQOneElectronOperator , typename _ScalarSQTwoElectronOperator >

template<typename Z = SpinorTag>

enable_if_t< std::is_same< Z, RestrictedSpinOrbitalTag >::value||std::is_same< Z, GeneralSpinorTag >::value, SquareMatrix< Scalar > > GQCP::SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator >::calculateFockianMatrix ( const OneDM &  D, const TwoDM &  d  ) const

inline

Calculate the Fockian matrix of this Hamiltonian.

Parameters

D	The 1-DM (or the response 1-DM for made-variational wave function models).
d	The 2-DM (or the response 2-DM for made-variational wave function models).

Returns

The Fockian matrix.

Note

This method is not enabled for unrestricted Hamiltonians.

calculateInactiveFockian() [1/2]

template<typename _ScalarSQOneElectronOperator , typename _ScalarSQTwoElectronOperator >

template<typename Z = SpinorTag>

enable_if_t< std::is_same< Z, GeneralSpinorTag >::value, ScalarSQOneElectronOperator > GQCP::SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator >::calculateInactiveFockian ( const OrbitalSpace  orbital_space ) const

inline

Calculate the inactive Fockian operator for a general Hamiltonian.

Parameters

orbital_space

An orbital space which denotes the occupied-virtual separation.

Returns

The inactive Fockian operator.

calculateInactiveFockian() [2/2]

template<typename _ScalarSQOneElectronOperator , typename _ScalarSQTwoElectronOperator >

template<typename Z = SpinorTag>

enable_if_t< std::is_same< Z, RestrictedSpinOrbitalTag >::value, ScalarSQOneElectronOperator > GQCP::SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator >::calculateInactiveFockian ( const OrbitalSpace  orbital_space ) const

inline

Calculate the inactive Fockian operator for a restricted Hamiltonian.

Parameters

orbital_space

An orbital space which denotes the occupied-virtual separation.

Returns

The inactive Fockian operator.

calculateSuperFockianMatrix()

template<typename _ScalarSQOneElectronOperator , typename _ScalarSQTwoElectronOperator >

template<typename Z = SpinorTag>

enable_if_t< std::is_same< Z, RestrictedSpinOrbitalTag >::value||std::is_same< Z, GeneralSpinorTag >::value, SquareRankFourTensor< Scalar > > GQCP::SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator >::calculateSuperFockianMatrix ( const OneDM &  D, const TwoDM &  d  ) const

inline

Calculate the super-Fockian matrix of this Hamiltonian.

Parameters

D	The 1-DM (or the response 1-DM for made-variational wave function models).
d	The 2-DM (or the response 2-DM for made-variational wave function models).

Returns

The super-Fockian matrix.

core() [1/2]

template<typename _ScalarSQOneElectronOperator , typename _ScalarSQTwoElectronOperator >

ScalarSQOneElectronOperator & GQCP::SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator >::core ( )

inline

Returns

A writable reference to the total one-electron interaction operator, i.e. the core Hamiltonian.

core() [2/2]

template<typename _ScalarSQOneElectronOperator , typename _ScalarSQTwoElectronOperator >

const ScalarSQOneElectronOperator & GQCP::SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator >::core ( ) const

inline

Returns

A read-only reference to the total one-electron interaction operator, i.e. the core Hamiltonian.

coreContributions() [1/2]

template<typename _ScalarSQOneElectronOperator , typename _ScalarSQTwoElectronOperator >

std::vector< ScalarSQOneElectronOperator > & GQCP::SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator >::coreContributions ( )

inline

Returns

A writable reference to the contributions to the total one-electron interaction operator.

coreContributions() [2/2]

template<typename _ScalarSQOneElectronOperator , typename _ScalarSQTwoElectronOperator >

const std::vector< ScalarSQOneElectronOperator > & GQCP::SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator >::coreContributions ( ) const

inline

Returns

A read-only reference to the contributions to the total one-electron interaction operator.

FromFCIDUMP()

template<typename _ScalarSQOneElectronOperator , typename _ScalarSQTwoElectronOperator >

template<typename Z1 = Scalar, typename Z2 = SpinorTag>

static enable_if_t< std::is_same< Z1, double >::value &&std::is_same< Z2, RestrictedSpinOrbitalTag >::value, SQHamiltonian< ScalarSQOneElectronOperator, ScalarSQTwoElectronOperator > > GQCP::SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator >::FromFCIDUMP ( const std::string &  fcidump_filename )

inlinestatic

Parse an FCIDUMP file and read in its Hamiltonian.

Parameters

fcidump_filename

The name of the FCIDUMP file.

Returns

The Hamiltonian corresponding to the contents of an FCIDUMP file.

Note

This named constructor is only available in the real case.

FromHubbard()

template<typename _ScalarSQOneElectronOperator , typename _ScalarSQTwoElectronOperator >

template<typename Z1 = Scalar, typename Z2 = SpinorTag>

static enable_if_t< std::is_same< Z1, double >::value &&std::is_same< Z2, RestrictedSpinorTag >::value, SQHamiltonian< ScalarSQOneElectronOperator, ScalarSQTwoElectronOperator > > GQCP::SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator >::FromHubbard ( const HubbardHamiltonian< double > &  hubbard_hamiltonian )

inlinestatic

MARK: Named constructors Create an RSQHamiltonian from a HubbardHamiltonian.

Parameters

hubbard_hamiltonian

The Hubbard model Hamiltonian.

Returns

An RSQHamiltonian generated from the given Hubbard model Hamiltonian.

Note

This named constructor is only available for real matrix representations.

FromRestricted()

template<typename _ScalarSQOneElectronOperator , typename _ScalarSQTwoElectronOperator >

template<typename Z = SpinorTag>

static enable_if_t< std::is_same< Z, UnrestrictedSpinorTag >::value, SQHamiltonian< ScalarSQOneElectronOperator, ScalarSQTwoElectronOperator > > GQCP::SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator >::FromRestricted ( const SQHamiltonian< ScalarRSQOneElectronOperator< Scalar >, ScalarRSQTwoElectronOperator< Scalar > > &  r_hamiltonian )

inlinestatic

Create a USQHamiltonian from an RSQHamiltonian.

Parameters

r_hamiltonian

The Hamiltonian expressed in a restricted spin-orbital basis.

Returns

An USQHamiltonian generated from the given RSQHamiltonian.

numberOfOrbitals()

template<typename _ScalarSQOneElectronOperator , typename _ScalarSQTwoElectronOperator >

size_t GQCP::SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator >::numberOfOrbitals ( ) const

inline

Returns

The number of orbitals (spinors or spin-orbitals, depending on the context) this second-quantized Hamiltonian is related to.

operator+=() [1/2]

template<typename _ScalarSQOneElectronOperator , typename _ScalarSQTwoElectronOperator >

Self & GQCP::SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator >::operator+= ( const ScalarSQOneElectronOperator &  sq_one_op )

inline

Addition-assignment with a (scalar) one-electron operator.

operator+=() [2/2]

template<typename _ScalarSQOneElectronOperator , typename _ScalarSQTwoElectronOperator >

Self & GQCP::SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator >::operator+= ( const ScalarSQTwoElectronOperator &  sq_two_op )

inline

Addition-assignment with a (scalar) two-electron operator.

operator-=() [1/2]

template<typename _ScalarSQOneElectronOperator , typename _ScalarSQTwoElectronOperator >

Self & GQCP::SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator >::operator-= ( const ScalarSQOneElectronOperator &  sq_one_op )

inline

Subtraction-assignment with a (scalar) one-electron operator.

operator-=() [2/2]

template<typename _ScalarSQOneElectronOperator , typename _ScalarSQTwoElectronOperator >

Self & GQCP::SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator >::operator-= ( const ScalarSQTwoElectronOperator &  sq_two_op )

inline

Subtraction-assignment with a (scalar) one-electron operator.

Random()

template<typename _ScalarSQOneElectronOperator , typename _ScalarSQTwoElectronOperator >

template<typename Z = Scalar>

static enable_if_t< std::is_same< Z, double >::value, Self > GQCP::SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator >::Random ( const size_t  dim )

inlinestatic

Create a random SQHamiltonian with values uniformly distributed between [-1,1].

Parameters

dim	The dimension of the matrix representations of the one- and two-electron integrals, i.e. the number of orbitals.

Returns

A random SQHamiltonian.

Note

This named constructor is only available in the real case.

rotated()

template<typename _ScalarSQOneElectronOperator , typename _ScalarSQTwoElectronOperator >

Self GQCP::SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator >::rotated ( const JacobiRotationType &  jacobi_rotation ) const

inlineoverridevirtual

Apply the Jacobi rotation and return the result.

Parameters

jacobi_rotation

The Jacobi rotation.

Returns

The Jacobi-rotated object.

Implements GQCP::JacobiRotatable< SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator > >.

transformed()

template<typename _ScalarSQOneElectronOperator , typename _ScalarSQTwoElectronOperator >

Self GQCP::SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator >::transformed ( const Transformation &  T ) const

inlineoverride

Apply the basis transformation and return the resulting Hamiltonian.

Parameters

T	The basis transformation.

Returns

The basis-transformed Hamiltonian.

twoElectron() [1/2]

template<typename _ScalarSQOneElectronOperator , typename _ScalarSQTwoElectronOperator >

ScalarSQTwoElectronOperator & GQCP::SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator >::twoElectron ( )

inline

Returns

A writable reference to the total two-electron interaction operator.

twoElectron() [2/2]

template<typename _ScalarSQOneElectronOperator , typename _ScalarSQTwoElectronOperator >

const ScalarSQTwoElectronOperator & GQCP::SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator >::twoElectron ( ) const

inline

Returns

A read-only reference to the total two-electron interaction operator.

twoElectronContributions() [1/2]

template<typename _ScalarSQOneElectronOperator , typename _ScalarSQTwoElectronOperator >

std::vector< ScalarSQTwoElectronOperator > & GQCP::SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator >::twoElectronContributions ( )

inline

Returns

A writable reference to the contributions to the total two-electron interaction operator.

twoElectronContributions() [2/2]

template<typename _ScalarSQOneElectronOperator , typename _ScalarSQTwoElectronOperator >

const std::vector< ScalarSQTwoElectronOperator > & GQCP::SQHamiltonian< _ScalarSQOneElectronOperator, _ScalarSQTwoElectronOperator >::twoElectronContributions ( ) const

inline

Returns

A read-only reference to the contributions to the total two-electron interaction operator.

Friends And Related Function Documentation

operator+ [1/4]

template<typename _ScalarSQOneElectronOperator , typename _ScalarSQTwoElectronOperator >

Self operator+ ( const ScalarSQOneElectronOperator &  lhs, Self  rhs  )

friend

A commutative version of the previous addition.

operator+ [2/4]

template<typename _ScalarSQOneElectronOperator , typename _ScalarSQTwoElectronOperator >

Self operator+ ( const ScalarSQTwoElectronOperator &  lhs, Self  rhs  )

friend

A commutative version of the previous addition.

operator+ [3/4]

template<typename _ScalarSQOneElectronOperator , typename _ScalarSQTwoElectronOperator >

Self operator+ ( Self  lhs, const ScalarSQOneElectronOperator &  rhs  )

friend

Addition, canonically implemented using addition-assignment.

operator+ [4/4]

template<typename _ScalarSQOneElectronOperator , typename _ScalarSQTwoElectronOperator >

Self operator+ ( Self  lhs, const ScalarSQTwoElectronOperator &  rhs  )

friend

Addition, canonically implemented using addition-assignment.

operator- [1/2]

template<typename _ScalarSQOneElectronOperator , typename _ScalarSQTwoElectronOperator >

Self operator- ( Self  lhs, const ScalarSQOneElectronOperator &  rhs  )

friend

Subtraction, canonically implemented using addition-assignment.

operator- [2/2]

template<typename _ScalarSQOneElectronOperator , typename _ScalarSQTwoElectronOperator >

Self operator- ( Self  lhs, const ScalarSQTwoElectronOperator &  rhs  )

friend

Subtraction, canonically implemented using addition-assignment.

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

• /__w/GQCP/GQCP/gqcp/include/Operator/SecondQuantized/SQHamiltonian.hpp