DetBitOps Module

Uses

Contents

Variables

MaskBeta MaskAlpha

Interfaces

CountBits

Subroutines

get_bit_excitmat EncodeBitDet FindExcitBitDet CalcOpenOrbs spin_sym_ilut GetBitExcitation

Variables

Type	Visibility	Attributes		Name		Initial
integer(kind=n_int),	public,	parameter	::	MaskBeta	=	6148914691236517205_n_int
integer(kind=n_int),	public,	parameter	::	MaskAlpha	=	IShft(MaskBeta, 1)

Interfaces

public interface CountBits

public pure function CountBits_elemental(iLut, nLast, nBitsMax) result(nbits)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	iLut(0:nLast)
integer,	intent(in)			::	nLast
integer,	intent(in),	optional		::	nBitsMax

Return Value integer

Functions

public pure function CountBits_elemental(iLut, nLast, nBitsMax) result(nbits)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	iLut(0:nLast)
integer,	intent(in)			::	nLast
integer,	intent(in),	optional		::	nBitsMax

Return Value integer

public elemental function count_set_bits(a) result(nbits)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	a

Return Value integer

public pure function count_open_orbs(iLut)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	iLut(0:NIfD)

Return Value integer

public pure function FindBitExcitLevel(iLutnI, iLutnJ, maxExLevel, t_hphf_ic) result(IC)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	iLutnI(0:NIfD)
integer(kind=n_int),	intent(in)			::	iLutnJ(0:NIfD)
integer,	intent(in),	optional		::	maxExLevel
logical,	intent(in),	optional		::	t_hphf_ic

Return Value integer

public function FindSpatialBitExcitLevel(iLutI, iLutJ, maxExLevel) result(IC)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	iLutI(0:NIfD)
integer(kind=n_int),	intent(in)			::	iLutJ(0:NIfD)
integer,	intent(in),	optional		::	maxExLevel

Return Value integer

public pure function DetBitEQ(iLutI, iLutJ, nLast, t_hphf_in) result(res)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	iLutI(0:)
integer(kind=n_int),	intent(in)			::	iLutJ(0:)
integer,	intent(in),	optional		::	nLast
logical,	intent(in),	optional		::	t_hphf_in

Return Value logical

public pure function return_hphf_sym_det(ilut_in) result(ilut_out)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilut_in(0:niftot)

Return Value integer(kind=n_int), (0:niftot)

public pure function sign_lt(iLutI, iLutJ) result(bLt)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	iLutI(0:)
integer(kind=n_int),	intent(in)			::	iLutJ(0:)

Return Value logical

public pure function sign_gt(iLutI, iLutJ) result(bGt)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	iLutI(0:)
integer(kind=n_int),	intent(in)			::	iLutJ(0:)

Return Value logical

public pure function ilut_lt(iLutI, iLutJ) result(bLt)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	iLutI(0:)
integer(kind=n_int),	intent(in)			::	iLutJ(0:)

Return Value logical

public pure function ilut_gt(iLutI, iLutJ) result(bGt)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	iLutI(0:)
integer(kind=n_int),	intent(in)			::	iLutJ(0:)

Return Value logical

public pure function DetBitZero(iLutI, nLast)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	iLutI(0:NIfTot)
integer,	intent(in),	optional		::	nLast

Return Value logical

public pure function DetBitLT(iLutI, iLutJ, nLast)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	iLutI(0:NIfTot)
integer(kind=n_int),	intent(in)			::	iLutJ(0:NIfTot)
integer,	intent(in),	optional		::	nLast

Return Value integer

public pure function spatial_bit_det(ilut) result(ilut_s)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilut(0:NIfTot)

Return Value integer(kind=n_int), (0:NIfTot)

public pure function return_ms(ilut, n_el) result(ms_local)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilut(0:NIfTot)
integer,	intent(in),	optional		::	n_el

Return Value integer

public pure function TestClosedShellDet(iLut) result(tClosed)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	iLut(0:NIfTot)

Return Value logical

public function IsAllowedHPHF(ilut, sym_ilut) result(bAllowed)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilut(0:NIfD)
integer(kind=n_int),	intent(out),	optional		::	sym_ilut(0:NIfD)

Return Value logical

public pure function get_single_parity(ilut, src, tgt) result(par)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilut(0:NIfTot)
integer,	intent(in)			::	src
integer,	intent(in)			::	tgt

Return Value integer

public pure function tAccumEmptyDet(iLut) result(tAccum)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	iLut(0:NIfD)

Return Value logical

private pure function FindBitExcitLevel_hphf(ilutnI, ilutnJ) result(ic)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilutnI(0:nifd)
integer(kind=n_int),	intent(in)			::	ilutnJ(0:nifd)

Return Value integer

Subroutines

public pure subroutine get_bit_excitmat(iLutI, iLutJ, ex, IC)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	iLutI(0:NIfD)
integer(kind=n_int),	intent(in)			::	iLutJ(0:NIfD)
integer,	intent(out)			::	ex(2,IC)
integer,	intent(inout)			::	IC

public pure subroutine EncodeBitDet(nI, iLut)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(:)
integer(kind=n_int),	intent(out)			::	iLut(0:NIfTot)

public subroutine FindExcitBitDet(iLutnI, iLutnJ, IC, ExcitMat)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	iLutnI(0:NIfTot)
integer(kind=n_int),	intent(inout)			::	iLutnJ(0:NIfTot)
integer,	intent(in)			::	IC
integer,	intent(in)			::	ExcitMat(2,ic)

public pure subroutine CalcOpenOrbs(ilut, OpenOrbs)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilut(0:NIfD)
integer,	intent(out)			::	OpenOrbs

public pure subroutine spin_sym_ilut(ilutI, ilutJ)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilutI(0:NIfD)
integer(kind=n_int),	intent(out)			::	ilutJ(0:NIfD)

public pure subroutine GetBitExcitation(iLutnI, iLutnJ, Ex, tSign)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	iLutnI(0:NIfD)
integer(kind=n_int),	intent(in)			::	iLutnJ(0:NIfD)
integer,	intent(inout)			::	Ex(2,*)
logical,	intent(out)			::	tSign