SymExcit2 Module

Uses

Contents

Variables

ExcitWeightSize

Derived Types

ExcitWeight

Subroutines

EnumExcitFromWeights EnumExcitWeights AddExcitWeight AddExcitFromWeight ExcitFromWeighting EXCITWEIGHTING GenExcitProbInternal IsConnectedDetInternal symsetupexcits3_worker gensymexcitit2par_worker

Variables

Type	Visibility	Attributes		Name		Initial
integer,	public,	parameter	::	ExcitWeightSize	=	3

Derived Types

type, public, sequence :: ExcitWeight

Components

Type	Visibility	Attributes		Name		Initial
integer,	public		::	I
integer,	public		::	J
integer,	public		::	A
integer,	public		::	B
real(kind=dp),	public		::	WEIGHT

Subroutines

public subroutine EnumExcitFromWeights(ExcitType, ews, OrbPairs, SymProdInd, Norm, iCount, Arr, nBasis)

Arguments

Type	Intent	Optional	Attributes		Name
integer				::	ExcitType(5)
type(ExcitWeight)				::	ews(*)
integer				::	OrbPairs(2,*)
integer				::	SymProdInd(2,3,1:*)
real(kind=dp)				::	Norm
integer				::	iCount
real(kind=dp)				::	Arr(nBasis,2)
integer				::	nBasis

public subroutine EnumExcitWeights(ExcitType, iFromIndex, iLUT, ews, OrbPairs, SymProdInd, Norm, iCount, nBasisMax, Arr, NBASIS)

Arguments

Type	Intent	Optional	Attributes		Name
integer				::	ExcitType(5)
integer				::	iFromIndex
integer				::	iLUT(0:*)
type(ExcitWeight)				::	ews(*)
integer				::	OrbPairs(2,*)
integer				::	SymProdInd(2,3,1:*)
real(kind=dp)				::	Norm
integer				::	iCount
integer				::	nBasisMax(5,*)
real(kind=dp)				::	Arr(nBasis,2)
integer				::	NBASIS

public subroutine AddExcitWeight(I, J, A, B, ExWeights, Norm, iCount, nBasisMax, Arr, NBASIS)

Arguments

Type	Intent	Optional	Attributes		Name
integer				::	I
integer				::	J
integer				::	A
integer				::	B
type(ExcitWeight)				::	ExWeights(iCount+1)
real(kind=dp)				::	Norm
integer				::	iCount
integer				::	nBasisMax(5,*)
real(kind=dp)				::	Arr(nBasis,2)
integer				::	NBASIS

public subroutine AddExcitFromWeight(I, J, ExWeights, Norm, iCount, Arr, nBasis)

Arguments

Type	Intent	Optional	Attributes		Name
integer				::	I
integer				::	J
type(ExcitWeight)				::	ExWeights(iCount+1)
real(kind=dp)				::	Norm
integer				::	iCount
real(kind=dp)				::	Arr(nBasis,2)
integer				::	nBasis

public subroutine ExcitFromWeighting(I, J, WEIGHT, Arr, nBasis)

Arguments

Type	Intent	Optional	Attributes		Name
integer				::	I
integer				::	J
real(kind=dp)				::	WEIGHT
real(kind=dp)				::	Arr(nBasis,2)
integer				::	nBasis

public subroutine EXCITWEIGHTING(I, J, K, L, WEIGHT, nBasisMax, Arr, NBASIS)

Arguments

Type	Intent	Optional	Attributes		Name
integer				::	I
integer				::	J
integer				::	K
integer				::	L
real(kind=dp)				::	WEIGHT
integer				::	nBasisMax(5,*)
real(kind=dp)				::	Arr(nBasis,2)
integer				::	NBASIS

public subroutine GenExcitProbInternal(nI, nJ, nEl, G1, nBasisMax, Arr, nBasis, OrbPairs, SymProdInd, iLUT, SymProds, ExcitTypes, iTotal, pGen)

Arguments

Type	Intent	Optional	Attributes		Name
integer				::	nI(nEl)
integer				::	nJ(nEl)
integer				::	nEl
type(BasisFN)				::	G1(nBasis)
integer				::	nBasisMax(5,*)
real(kind=dp)				::	Arr(nBasis,2)
integer				::	nBasis
integer				::	OrbPairs(2,*)
integer				::	SymProdInd(2,3,1:*)
integer				::	iLUT(*)
type(Symmetry)				::	SymProds(0:*)
integer				::	ExcitTypes(5,*)
integer				::	iTotal
real(kind=dp)				::	pGen

public subroutine IsConnectedDetInternal(nI, nJ, tIsConnectedDet)

Arguments

Type	Intent	Optional	Attributes		Name
integer				::	nI(nEl)
integer				::	nJ(nEl)
logical				::	tIsConnectedDet

public subroutine symsetupexcits3_worker(NI, NEL, G1, NBASIS, STORE, SPIin, ETin, NAPin, OPin, TCOUNT, ICOUNT, CLASSES, ILUT, SYMPRODS, ILEVEL, iMinElec1, iMaxElec1)

Arguments

Type	Intent	Optional	Attributes		Name
integer				::	NI(NEL)
integer				::	NEL
type(BasisFN)				::	G1(nBasis)
integer				::	NBASIS
integer				::	STORE(6)
integer,			target	::	SPIin(1:2,1:3,1:*)
integer,			target	::	ETin(1:5,*)
integer,			target	::	NAPin(1:3,*)
integer,			target	::	OPin(1:2,*)
logical				::	TCOUNT
integer				::	ICOUNT
type(SymClass)				::	CLASSES(*)
integer				::	ILUT(0:nBasis/32)
type(Symmetry)				::	SYMPRODS(0:NEL*NEL)
integer				::	ILEVEL
integer				::	iMinElec1
integer				::	iMaxElec1

public subroutine gensymexcitit2par_worker(NI, NEL, G1, NBASIS, TSETUP, NMEM, NJ, IC, STORE, ILEVEL, iMinElec1, iMaxElec1)

SUBROUTINE SYMSETUPEXCITS2(NI,NEL,G1,NBASIS,NBASISMAX,STORE, & TCOUNT,ICOUNT,CLASSES,ILUT,SYMPRODS,ILEVEL) SUBROUTINE SYMGENEXCITIT(NI,NEL,EXCITTYPES,NEXCITTYPES,CLASSES, & SYMPRODIND,ILUT,ORBPAIRS,IEXCIT,ISPN,IFROM,ITO, & I,J,K,L,ICC,LS, & NK,IC)

Arguments

Type	Intent	Optional	Attributes		Name
integer				::	NI(NEL)
integer				::	NEL
type(BasisFN)				::	G1(nBasis)
integer				::	NBASIS
logical				::	TSETUP
integer,			target	::	NMEM(*)
integer				::	NJ(NEL)
integer				::	IC
integer				::	STORE(6)
integer				::	ILEVEL
integer				::	iMinElec1
integer				::	iMaxElec1