excit_gens_int_weighted Module

Contents

Functions

calc_pgen_4ind_weighted get_paired_cc_ind pgen_single_4ind select_orb_sing get_pgen_pick_biased_elecs opp_spin_pair_contrib same_spin_pair_contrib select_orb calc_pgen_4ind_reverse select_elec_sing get_ispn pick_hole_spn pick_hole pgen_weighted_elecs

Subroutines

gen_excit_hel_weighted gen_excit_hel_local gen_excit_4ind_weighted gen_single_4ind_ex gen_double_4ind_ex pick_biased_elecs pick_oppspin_elecs pgen_select_orb gen_excit_4ind_reverse gen_double_4ind_rev pick_hole_pair_biased pick_weighted_elecs calc_all_excitations

Functions

public function calc_pgen_4ind_weighted(nI, ilutI, ex, ic, ClassCountUnocc) result(pgen)

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,ic)
integer,	intent(in)			::	ic
integer,	intent(in)			::	ClassCountUnocc(ScratchSize)

Return Value real(kind=dp)

public function get_paired_cc_ind(cc_ind, sym_product, sum_ml, iSpn) result(cc_ret)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	cc_ind
integer,	intent(in)			::	sym_product
integer,	intent(in)			::	sum_ml
integer,	intent(in)			::	iSpn

Return Value integer

public function pgen_single_4ind(nI, ilutI, src, tgt) result(pgen)

Arguments

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

Return Value real(kind=dp)

public function select_orb_sing(nI, ilut, src, cc_index, pgen) result(orb)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer(kind=n_int),	intent(in)			::	ilut(0:NIfTot)
integer,	intent(in)			::	src
integer,	intent(in)			::	cc_index
real(kind=dp),	intent(out)			::	pgen

Return Value integer

public pure function get_pgen_pick_biased_elecs(same_spin, pParallel, par_elec_pairs, opp_elec_pairs) result(pgen)

@brief Return the pgen for pick_biased_elecs

Arguments

Type	Intent	Optional	Attributes		Name
logical,	intent(in)			::	same_spin
real(kind=dp),	intent(in)			::	pParallel
integer,	intent(in)			::	par_elec_pairs
integer,	intent(in)			::	opp_elec_pairs

Return Value real(kind=dp)

public function opp_spin_pair_contrib(indi, indj, orba, orbb) result(contrib)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	indi
integer,	intent(in)			::	indj
integer,	intent(in)			::	orba
integer,	intent(in)			::	orbb

Return Value real(kind=dp)

public function same_spin_pair_contrib(indi, indj, orba, orbb) result(contrib)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	indi
integer,	intent(in)			::	indj
integer,	intent(in)			::	orba
integer,	intent(in)			::	orbb

Return Value real(kind=dp)

public function select_orb(ilut, src, cc_index, orb_pair, cpt, cum_sum) result(orb)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilut(0:NifTot)
integer,	intent(in)			::	src(2)
integer,	intent(in)			::	cc_index
integer,	intent(in)			::	orb_pair
real(kind=dp),	intent(out)			::	cpt
real(kind=dp),	intent(out)			::	cum_sum

Return Value integer

public function calc_pgen_4ind_reverse(nI, ilutI, ex, ic) result(pgen)

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,ic)
integer,	intent(in)			::	ic

Return Value real(kind=dp)

public function select_elec_sing(nI, tgt, src, pgen) result(elec)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer,	intent(in)			::	tgt
integer,	intent(out)			::	src
real(kind=dp),	intent(out)			::	pgen

Return Value integer

public function get_ispn(orbi, orbj) result(ispn)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	orbi
integer,	intent(in)			::	orbj

Return Value integer

public function pick_hole_spn(ilut, spn, exclude_orb) result(orb)

Arguments

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

Return Value integer

public function pick_hole(ilut, exclude_orb) result(orb)

Arguments

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

Return Value integer

public function pgen_weighted_elecs(nI, orbs) result(prob)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer,	intent(in)			::	orbs(2)

Return Value real(kind=dp)

Subroutines

public subroutine gen_excit_hel_weighted(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 gen_excit_hel_local(nI, ilutI, nJ, ilutJ, ic, ExcitMat, tParity, pGen, HElGen, nexcit)

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(out)			::	ic
integer,	intent(out)			::	ExcitMat(2,maxExcit)
logical,	intent(out)			::	tParity
real(kind=dp),	intent(out)			::	pGen
real(kind=dp),	intent(out)			::	HElGen
integer,	intent(in)			::	nexcit

public subroutine gen_excit_4ind_weighted(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 gen_single_4ind_ex(nI, ilutI, nJ, ilutJ, ex, par, pgen)

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(out)			::	ex(2,maxExcit)
logical,	intent(out)			::	par
real(kind=dp),	intent(out)			::	pgen

public subroutine gen_double_4ind_ex(nI, ilutI, nJ, ilutJ, ex, par, pgen, store)

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(out)			::	ex(2,maxExcit)
logical,	intent(out)			::	par
real(kind=dp),	intent(out)			::	pgen
type(excit_gen_store_type),	intent(in)			::	store

public subroutine pick_biased_elecs(nI, elecs, src, sym_prod, ispn, sum_ml, pgen, pBias, pAA)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer,	intent(out)			::	elecs(2)
integer,	intent(out)			::	src(2)
integer,	intent(out)			::	sym_prod
integer,	intent(out)			::	ispn
integer,	intent(out)			::	sum_ml
real(kind=dp),	intent(out)			::	pgen
real(kind=dp),	intent(in),	optional		::	pBias
real(kind=dp),	intent(in),	optional		::	pAA

public subroutine pick_oppspin_elecs(nI, elecs, src, sym_prod, ispn, sum_ml, pgen)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer,	intent(out)			::	elecs(2)
integer,	intent(out)			::	src(2)
integer,	intent(out)			::	sym_prod
integer,	intent(out)			::	ispn
integer,	intent(out)			::	sum_ml
real(kind=dp),	intent(out)			::	pgen

public subroutine pgen_select_orb(ilut, src, orb_pair, tgt, cpt, cum_sum)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilut(0:NIfTot)
integer,	intent(in)			::	src(2)
integer,	intent(in)			::	orb_pair
integer,	intent(in)			::	tgt
real(kind=dp)				::	cpt
real(kind=dp)				::	cum_sum

public subroutine gen_excit_4ind_reverse(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 gen_double_4ind_rev(nI, ilutI, nJ, ilutJ, ex, par, pgen)

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(out)			::	ex(2,maxExcit)
logical,	intent(out)			::	par
real(kind=dp),	intent(out)			::	pgen

public subroutine pick_hole_pair_biased(ilut, orbs, pgen, sym_prod, sum_ml, ispn)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilut(0:NIfTot)
integer,	intent(out)			::	orbs(2)
real(kind=dp),	intent(out)			::	pgen
integer,	intent(out)			::	sym_prod
integer,	intent(out)			::	sum_ml
integer,	intent(out)			::	ispn

public subroutine pick_weighted_elecs(nI, elecs, src, sym_prod, ispn, sum_ml, pgen)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer,	intent(out)			::	elecs(2)
integer,	intent(out)			::	src(2)
integer,	intent(out)			::	sym_prod
integer,	intent(out)			::	ispn
integer,	intent(out)			::	sum_ml
real(kind=dp),	intent(out)			::	pgen

public subroutine calc_all_excitations(ilut, non_zero_list, n_non_zero)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilut(0:niftot)
integer(kind=n_int),	intent(out),		allocatable	::	non_zero_list(:,:)
integer,	intent(out)			::	n_non_zero