HPHFRandExcitMod Module

This routine will take a HPHF nI, and find Iterations number of excitations of it.

the excitation. This means that all excitations should be 0 or 1 after enough iterations.

number of excitations generated using the full enumeration excitation generation.

Contents

Variables

exc_generator_for_HPHF

Subroutines

CalcPGenHPHF gen_hphf_excit ReturnAlphaOpenDet FindDetSpinSym FindExcitBitDetSym BinSearchListHPHF CalcNonUniPGen

Variables

Type	Visibility	Attributes		Name		Initial
procedure(generate_excitation_t),	public,	pointer	::	exc_generator_for_HPHF	=>	null()

Subroutines

public subroutine CalcPGenHPHF(nI, iLutnI, nJ, iLutnJ, ex, ClassCount, ClassCountUnocc, pDoubles, pGen, tSameFunc)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer(kind=n_int),	intent(in)			::	iLutnI(0:niftot)
integer,	intent(in)			::	nJ(nel)
integer(kind=n_int),	intent(in)			::	iLutnJ(0:niftot)
integer,	intent(in)			::	ex(2,maxExcit)
integer,	intent(in)			::	ClassCount(ScratchSize)
integer,	intent(in)			::	ClassCountUnocc(ScratchSize)
real(kind=dp),	intent(in)			::	pDoubles
real(kind=dp),	intent(out)			::	pGen
logical,	intent(out)			::	tSameFunc

public subroutine gen_hphf_excit(nI, iLutnI, nJ, iLutnJ, exFlag, IC, ExcitMat, tParity, pGen, HEl, store, part_type)

We cannot guarentee that the pGens are going to be the same - in fact, generally, they wont be.

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer(kind=n_int),	intent(in)			::	iLutnI(0:niftot)
integer,	intent(out)			::	nJ(nel)
integer(kind=n_int),	intent(out)			::	iLutnJ(0:niftot)
integer,	intent(in)			::	exFlag
integer,	intent(out)			::	IC
integer,	intent(out)			::	ExcitMat(2,maxExcit)
logical,	intent(out)			::	tParity
real(kind=dp),	intent(out)			::	pGen
real(kind=dp),	intent(out)			::	HEl
type(excit_gen_store_type),	intent(inout),		target	::	store
integer,	intent(in),	optional		::	part_type

public subroutine ReturnAlphaOpenDet(nI, nJ, iLutnI, iLutSym, tCalciLutSym, tCalcnISym, tSwapped)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(inout)			::	nI(NEl)
integer,	intent(inout)			::	nJ(NEl)
integer(kind=n_int),	intent(inout)			::	iLutnI(0:NIfTot)
integer(kind=n_int),	intent(inout)			::	iLutSym(0:NIfTot)
logical,	intent(in)			::	tCalciLutSym
logical,	intent(in)			::	tCalcnISym
logical,	intent(out)			::	tSwapped

public pure subroutine FindDetSpinSym(nI, nJ, NEl)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(NEl)
integer,	intent(out)			::	nJ(NEl)
integer,	intent(in)			::	NEl

public pure subroutine FindExcitBitDetSym(iLut, iLutSym)

Arguments

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

public subroutine BinSearchListHPHF(iLut, List, Length, MinInd, MaxInd, PartInd, tSuccess)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int)				::	iLut(0:NIfTot)
integer(kind=n_int)				::	List(0:NIfTot,Length)
integer				::	Length
integer				::	MinInd
integer				::	MaxInd
integer				::	PartInd
logical				::	tSuccess

public subroutine CalcNonUniPGen(nI, ilutI, ex, ic, ClassCount2, ClassCountUnocc2, pDoub, pGen, part_type)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer(kind=n_int),	intent(in)			::	ilutI(0:NIfTot)
integer,	intent(in)			::	ex(2,maxExcit)
integer,	intent(in)			::	ic
integer,	intent(in)			::	ClassCount2(ScratchSize)
integer,	intent(in)			::	ClassCountUnocc2(ScratchSize)
real(kind=dp),	intent(in)			::	pDoub
real(kind=dp),	intent(out)			::	pGen
integer,	intent(in),	optional		::	part_type