symrandexcit3 Module

Uses

Contents

Functions

gen_double count_orb_pairs gen_single

Subroutines

gen_rand_excit3 pick_elec_pair select_syms select_orb_pair create_excit_det2 construct_class_counts test_sym_excit3

Functions

public function gen_double(nI, nJ, ExcitMat, tParity, CCUnocc, virt_list) result(pGen)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer,	intent(out)			::	nJ(nel)
integer,	intent(out)			::	ExcitMat(2,2)
logical,	intent(out)			::	tParity
integer,	intent(in)			::	CCUnocc(ScratchSize)
integer,	intent(in)			::	virt_list(:,:)

Return Value real(kind=dp)

public function count_orb_pairs(sym_prod, spn, CCUnocc, num_pairs) result(tot_pairs)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	sym_prod
integer,	intent(inout)			::	spn(2)
integer,	intent(in)			::	CCUnocc(ScratchSize)
integer,	intent(inout)			::	num_pairs(0:nSymLabels-1)

Return Value integer

public function gen_single(nI, nJ, ExcitMat, tParity, CCOcc, CCUnocc, pair_list, occ_list, virt_list) result(pGen)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer,	intent(out)			::	nJ(nel)
integer,	intent(out)			::	ExcitMat(2,maxExcit)
logical,	intent(out)			::	tParity
integer,	intent(in)			::	CCOcc(ScratchSize)
integer,	intent(in)			::	CCUnocc(ScratchSize)
integer,	intent(out)			::	pair_list(ScratchSize)
integer,	intent(in)			::	occ_list(:,:)
integer,	intent(in)			::	virt_list(:,:)

Return Value real(kind=dp)

Subroutines

public subroutine gen_rand_excit3(nI, ilutI, nJ, ilutJ, exFlag, IC, ExcitMat, tParity, pgen, HElGen, store, part_type)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer(kind=n_int),	intent(in)			::	ilutI(0:niftot)
integer,	intent(out)			::	nJ(nel)
integer(kind=n_int),	intent(out)			::	ilutJ(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)			::	HElGen
type(excit_gen_store_type),	intent(inout),		target	::	store
integer,	intent(in),	optional		::	part_type

public subroutine pick_elec_pair(nI, elecs, sym_prod, spn)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer,	intent(out)			::	elecs(2)
integer,	intent(out)			::	sym_prod
integer,	intent(out)			::	spn(2)

public subroutine select_syms(rint, sym_inds, sym_prod, spn, num_pairs)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(inout)			::	rint
integer,	intent(out)			::	sym_inds(2)
integer,	intent(in)			::	sym_prod
integer,	intent(inout)			::	spn(2)
integer,	intent(in)			::	num_pairs(0:nSymLabels-1)

public subroutine select_orb_pair(rint, sym_inds, orbs, CCUnocc, virt_list)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	rint
integer,	intent(in)			::	sym_inds(2)
integer,	intent(out)			::	orbs(2)
integer,	intent(in)			::	CCUnocc(ScratchSize)
integer,	intent(in)			::	virt_list(:,:)

public subroutine create_excit_det2(nI, nJ, tParity, ExcitMat, elecs, orbs)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer,	intent(out)			::	nJ(nel)
logical,	intent(out)			::	tParity
integer,	intent(out)			::	ExcitMat(2,2)
integer,	intent(in)			::	elecs(2)
integer,	intent(in)			::	orbs(2)

public subroutine construct_class_counts(nI, CCOcc, CCUnocc, pair_list)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer,	intent(out)			::	CCOcc(ScratchSize)
integer,	intent(out)			::	CCUnocc(ScratchSize)
integer,	intent(out)			::	pair_list(ScratchSize)

public subroutine test_sym_excit3(nI, Iterations, pDoub, exFlag)

CALL ChangeVars(tDummy,tSoftExitFound,tDummy2) IF(tSoftExitFound) EXIT

Arguments

Type	Intent	Optional	Attributes		Name
integer				::	nI(NEl)
integer				::	Iterations
real(kind=dp)				::	pDoub
integer				::	exFlag