Inheritance diagram for GQCP::UMullikenDomain< _Scalar >:

Collaboration diagram for GQCP::UMullikenDomain< _Scalar >:

Public Types
using	Scalar = _Scalar

using	ComponentType = typename SpinResolvedBase< UMullikenDomainComponent< Scalar >, UMullikenDomain< Scalar > >::Of

Public Types inherited from GQCP::SpinResolvedBase< UMullikenDomainComponent< _Scalar >, UMullikenDomain< _Scalar > >
using	Of = UMullikenDomainComponent< _Scalar >

using	Derived = UMullikenDomain< _Scalar >

using	Self = SpinResolvedBase< Of, Derived >

Public Member Functions
SpinResolved< SquareMatrix< Scalar > >	partitionMatrix (const UTransformation< Scalar > &C) const

UTransformation< Scalar >	projectionMatrix (const UTransformation< Scalar > &C) const

Public Member Functions inherited from GQCP::SpinResolvedBase< UMullikenDomainComponent< _Scalar >, UMullikenDomain< _Scalar > >
	SpinResolvedBase (const Of &alpha, const Of &beta)

	SpinResolvedBase (const std::vector< Of > &both)

	SpinResolvedBase (const std::array< Of, 2 > &both)

	SpinResolvedBase (const std::initializer_list< Of > &both)

const Of &	alpha () const

Of &	alpha ()

const Of &	beta () const

Of &	beta ()

const Of &	component (const Spin sigma) const

Of &	component (const Spin sigma)

Additional Inherited Members
Static Public Member Functions inherited from GQCP::SpinResolvedBase< UMullikenDomainComponent< _Scalar >, UMullikenDomain< _Scalar > >
static Derived	FromEqual (const Of &equal)

Detailed Description

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

An unrestricted Mulliken-based domain in an AO basis.

Parameters

_Scalar The scalar type used to represent an element of the Mulliken projection matrix: real or complex.

Member Typedef Documentation

template<typename _Scalar >

template<typename _Scalar >

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

template<typename _Scalar >

SpinResolved< SquareMatrix< Scalar > > GQCP::UMullikenDomain< _Scalar >::partitionMatrix ( const UTransformation< Scalar > & C ) const

inline

MARK: Domain and projecting

Returns: The partition matrices 'P_A' (alpha and beta) related to this unrestricted Mulliken domain.

template<typename _Scalar >

UTransformation< Scalar > GQCP::UMullikenDomain< _Scalar >::projectionMatrix ( const UTransformation< Scalar > & C ) const

inline

Returns: The Mulliken projection matrix (as an unrestricted transformation) defined as C^{-1} P_A C, where C is the transformation matrix and P_A is the partition matrix, for both spin components.

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