NatOrbsMod Module

Uses

Variables

Type	Visibility	Attributes		Name		Initial
integer(kind=TagIntType),	public		::	NoSpinCyc
integer(kind=TagIntType),	public		::	SymOrbs_rotTempTag
real(kind=dp),	public,	allocatable	::	NatOrbMat(:,:)
real(kind=dp),	public,	allocatable	::	Evalues(:)
integer,	public,	allocatable	::	SymOrbs_rotTemp(:)
integer(kind=TagIntType),	public		::	NatOrbMatTag
integer(kind=TagIntType),	public		::	EvaluesTag

Subroutines

public subroutine FindNatOrbs()

Arguments

None

public subroutine SetupNatOrbLabels()

Arguments

None

public subroutine FillOneRDM()

Arguments

None

public subroutine FillMP2VDM()

Arguments

None

public subroutine DiagNatOrbMat()

Arguments

None

public subroutine OrderCoeffT1()

Arguments

None

public subroutine FillCoeffT1()

Arguments

None

public subroutine HistNatOrbEvalues()

Arguments

None

public subroutine CalcOccEnergies(OccEnergies)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp)				::	OccEnergies(1:NoRotOrbs)

public subroutine PrintOccTable()

Arguments

None

public subroutine PrintOrbOccs(OrbOccs)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp)				::	OrbOccs(nBasis)

public subroutine DeallocateNatOrbs()

Arguments

None