SymExcit3 Module

Uses

Contents

Subroutines

CountExcitations3 GenExcitations3 GenSingleExcit GenDoubleExcit FindNewSingDet gen_excits gen_all_excits

Subroutines

public subroutine CountExcitations3(nI, exflag, nSingleExcits, nDoubleExcits)

Arguments

Type	Intent	Optional	Attributes		Name
integer				::	nI(NEl)
integer				::	exflag
integer				::	nSingleExcits
integer				::	nDoubleExcits

public subroutine GenExcitations3(nI, iLut, nJ, exflag, ExcitMat3, tParity, tAllExcitFound, ti_lt_a_only)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(NEl)
integer(kind=n_int),	intent(in)			::	iLut(0:NIfTot)
integer,	intent(out)			::	nJ(NEl)
integer,	intent(inout)			::	exflag
integer,	intent(inout)			::	ExcitMat3(2,2)
logical,	intent(out)			::	tParity
logical,	intent(out)			::	tAllExcitFound
logical,	intent(in)			::	ti_lt_a_only

public subroutine GenSingleExcit(nI, iLut, nJ, exflag, ExcitMat3, tParity, tAllExcitFound, ti_lt_a_only)

Arguments

Type	Intent	Optional	Attributes		Name
integer				::	nI(NEl)
integer(kind=n_int)				::	iLut(0:NIfTot)
integer				::	nJ(NEl)
integer				::	exflag
integer				::	ExcitMat3(2,2)
logical				::	tParity
logical				::	tAllExcitFound
logical				::	ti_lt_a_only

public subroutine GenDoubleExcit(nI, iLut, nJ, ExcitMat3, tParity, tAllExcitFound, tij_lt_ab_only)

Arguments

Type	Intent	Optional	Attributes		Name
integer				::	nI(NEl)
integer(kind=n_int)				::	iLut(0:NIfTot)
integer				::	nJ(NEl)
integer				::	ExcitMat3(2,2)
logical				::	tParity
logical				::	tAllExcitFound
logical				::	tij_lt_ab_only

public subroutine FindNewSingDet(nI, nJ, Elec1Ind, OrbA, ExcitMat3, tParity)

Arguments

Type	Intent	Optional	Attributes		Name
integer				::	nI(NEl)
integer				::	nJ(NEl)
integer				::	Elec1Ind
integer				::	OrbA
integer				::	ExcitMat3(2,2)
logical				::	tParity

public subroutine gen_excits(nI, n_excits, det_list, ex_flag)

@brief Return all configurations that are connected to nI as array of iluts (det_list(0:niftot, n_excits)).

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer,	intent(out)			::	n_excits
integer(kind=n_int),	intent(out),		allocatable	::	det_list(:,:)
integer,	intent(in),	optional		::	ex_flag

public subroutine gen_all_excits(nI, n_excits, det_list)

@brief Return all configurations that are connected to nI as array of iluts (det_list(0:niftot, n_excits)).

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer,	intent(out)			::	n_excits
integer(kind=n_int),	intent(out),		allocatable	::	det_list(:,:)