k_space_hubbard Module

Uses

Contents

Variables

ABORT_EXCITATION N_DIM three_body_prefac n_opp t_symmetric two_body_transcorr_factor_matrix three_body_const_mat

Interfaces

get_helement_k_space_hub get_one_body_diag same_spin_transcorr_factor three_body_transcorr_fac two_body_transcorr_factor three_body_rpa_contrib two_body_contrib three_body_exchange_contrib

Functions

get_umat_kspace calc_pgen_mixed_k_space_hub_transcorr calc_pgen_k_space_hubbard_uniform_transcorr calc_pgen_k_space_hubbard_transcorr calc_pgen_k_space_hubbard_triples calc_pgen_k_space_hubbard_par calc_pgen_k_space_hubbard get_helement_k_space_hub_ex_mat get_helement_k_space_hub_general get_diag_helement_k_sp_hub get_2_body_diag_transcorr get_3_body_diag_transcorr get_j_opt get_one_body_diag_sym get_one_body_diag_kvec get_offdiag_helement_k_sp_hub same_spin_transcorr_factor_kvec same_spin_transcorr_factor_ksym rpa_contrib_kvec rpa_contrib_ksym two_body_contrib_kvec two_body_contrib_ksym exchange_contrib_kvec exchange_contrib_ksym two_body_transcorr_factor_kvec two_body_transcorr_factor_ksym three_body_transcorr_fac_kvec three_body_transcorr_fac_ksym get_3_body_helement_ks_hub get_3body_sign check_momentum_sym

Subroutines

setup_symmetry_table init_k_space_hubbard initialize_excit_table check_k_space_hubbard_input gen_excit_k_space_hub gen_excit_uniform_k_space_hub gen_excit_uniform_k_space_hub_transcorr gen_excit_mixed_k_space_hub_transcorr gen_uniform_double_para gen_uniform_double_anti gen_uniform_triple gen_excit_k_space_hub_transcorr gen_excit_uniform_k_space_hub_test gen_excit_k_space_hub_transcorr_test gen_triple_hubbard pick_bc_orbitals_hubbard create_bc_list_hubbard pick_a_orbital_hubbard gen_parallel_double_hubbard pick_ab_orbitals_par_hubbard pick_ab_orbitals_hubbard create_ab_list_par_hubbard create_ab_list_hubbard init_get_helement_k_space_hub setup_k_total setup_k_space_hub_sym setup_g1 setup_nbasismax setup_kPointToBasisFn init_two_body_trancorr_fac_matrix init_three_body_const_mat make_triple init_tmat_kspace setup_tmat_k_space

Variables

Type	Visibility	Attributes		Name		Initial
integer,	private,	parameter	::	ABORT_EXCITATION	=	0
integer,	private,	parameter	::	N_DIM	=	3
real(kind=dp),	public		::	three_body_prefac	=	0.0_dp
real(kind=dp),	public		::	n_opp(-1:1)	=	0.0_dp
logical,	private		::	t_symmetric	=	.true.
real(kind=dp),	private,	allocatable	::	two_body_transcorr_factor_matrix(:,:)
real(kind=dp),	private,	allocatable	::	three_body_const_mat(:,:,:)

Interfaces

public interface get_helement_k_space_hub

public function get_helement_k_space_hub_ex_mat(nI, ic, ex, tpar) result(hel)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer,	intent(in)			::	ic
integer,	intent(in)			::	ex(2,ic)
logical,	intent(in)			::	tpar

Return Value real(kind=dp)

public function get_helement_k_space_hub_general(nI, nJ, ic_ret) result(hel)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer,	intent(in)			::	nJ(nel)
integer,	intent(inout),	optional		::	ic_ret

Return Value real(kind=dp)

private interface get_one_body_diag

private function get_one_body_diag_sym(nI, spin, k_sym, t_sign) result(hel)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer,	intent(in)			::	spin
type(Symmetry),	intent(in)			::	k_sym
logical,	intent(in),	optional		::	t_sign

Return Value real(kind=dp)

private function get_one_body_diag_kvec(nI, spin, k_shift, t_sign) result(hel)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer,	intent(in)			::	spin
integer,	intent(in)			::	k_shift(3)
logical,	intent(in),	optional		::	t_sign

Return Value real(kind=dp)

public interface same_spin_transcorr_factor

private function same_spin_transcorr_factor_kvec(nI, k_vec, spin)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer,	intent(in)			::	k_vec(N_DIM)
integer,	intent(in)			::	spin

Return Value real(kind=dp)

private function same_spin_transcorr_factor_ksym(nI, k_sym, spin)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
type(Symmetry),	intent(in)			::	k_sym
integer,	intent(in)			::	spin

Return Value real(kind=dp)

public interface three_body_transcorr_fac

private function three_body_transcorr_fac_kvec(nI, p, q, k, spin)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer,	intent(in)			::	p(N_DIM)
integer,	intent(in)			::	q(N_DIM)
integer,	intent(in)			::	k(N_DIM)
integer,	intent(in)			::	spin

Return Value real(kind=dp)

private function three_body_transcorr_fac_ksym(nI, p, q, k, spin)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
type(Symmetry)				::	p
type(Symmetry)				::	q
type(Symmetry)				::	k
integer,	intent(in)			::	spin

Return Value real(kind=dp)

public interface two_body_transcorr_factor

private function two_body_transcorr_factor_kvec(p, k)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	p(N_DIM)
integer,	intent(in)			::	k(N_DIM)

Return Value real(kind=dp)

private function two_body_transcorr_factor_ksym(p, k)

Arguments

Type	Intent	Optional	Attributes		Name
type(Symmetry),	intent(in)			::	p
type(Symmetry),	intent(in)			::	k

Return Value real(kind=dp)

private interface three_body_rpa_contrib

private function rpa_contrib_ksym(J, p, a, spin)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	J
type(Symmetry),	intent(in)			::	p
type(Symmetry),	intent(in)			::	a
integer,	intent(in)			::	spin

Return Value real(kind=dp)

private function rpa_contrib_kvec(J, p, k, spin)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	J
integer,	intent(in)			::	p(N_DIM)
integer,	intent(in)			::	k(N_DIM)
integer,	intent(in)			::	spin

Return Value real(kind=dp)

private interface two_body_contrib

private function two_body_contrib_ksym(J, p, a)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	J
type(Symmetry),	intent(in)			::	p
type(Symmetry),	intent(in)			::	a

Return Value real(kind=dp)

private function two_body_contrib_kvec(J, p, k)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	J
integer,	intent(in)			::	p(N_DIM)
integer,	intent(in)			::	k(N_DIM)

Return Value real(kind=dp)

private interface three_body_exchange_contrib

private function exchange_contrib_ksym(nI, J, p, q, a, spin)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(:)
real(kind=dp),	intent(in)			::	J
type(Symmetry),	intent(in)			::	p
type(Symmetry),	intent(in)			::	q
type(Symmetry),	intent(in)			::	a
integer,	intent(in)			::	spin

Return Value real(kind=dp)

private function exchange_contrib_kvec(nI, J, p, q, k, spin)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(:)
real(kind=dp),	intent(in)			::	J
integer,	intent(in)			::	p(N_DIM)
integer,	intent(in)			::	q(N_DIM)
integer,	intent(in)			::	k(N_DIM)
integer,	intent(in)			::	spin

Return Value real(kind=dp)

Functions

public pure function get_umat_kspace(i, j, k, l) result(hel)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	i
integer,	intent(in)			::	j
integer,	intent(in)			::	k
integer,	intent(in)			::	l

Return Value real(kind=dp)

private function calc_pgen_mixed_k_space_hub_transcorr(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(:,:)
integer,	intent(in)			::	ic

Return Value real(kind=dp)

public function calc_pgen_k_space_hubbard_uniform_transcorr(ex, ic) result(pgen)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	ex(:,:)
integer,	intent(in)			::	ic

Return Value real(kind=dp)

public function calc_pgen_k_space_hubbard_transcorr(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(:,:)
integer,	intent(in)			::	ic

Return Value real(kind=dp)

public function calc_pgen_k_space_hubbard_triples(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(:,:)
integer,	intent(in)			::	ic

Return Value real(kind=dp)

public function calc_pgen_k_space_hubbard_par(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(:,:)
integer,	intent(in)			::	ic

Return Value real(kind=dp)

public function calc_pgen_k_space_hubbard(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(2,2)
integer,	intent(in)			::	ic

Return Value real(kind=dp)

public function get_helement_k_space_hub_ex_mat(nI, ic, ex, tpar) result(hel)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer,	intent(in)			::	ic
integer,	intent(in)			::	ex(2,ic)
logical,	intent(in)			::	tpar

Return Value real(kind=dp)

public function get_helement_k_space_hub_general(nI, nJ, ic_ret) result(hel)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer,	intent(in)			::	nJ(nel)
integer,	intent(inout),	optional		::	ic_ret

Return Value real(kind=dp)

public function get_diag_helement_k_sp_hub(nI) result(hel)

Arguments

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

Return Value real(kind=dp)

public function get_2_body_diag_transcorr(nI) result(two_body)

Arguments

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

Return Value real(kind=dp)

public function get_3_body_diag_transcorr(nI) result(three_body)

Arguments

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

Return Value real(kind=dp)

public function get_j_opt(nI, corr_J)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
real(kind=dp),	intent(in)			::	corr_J

Return Value real(kind=dp)

private function get_one_body_diag_sym(nI, spin, k_sym, t_sign) result(hel)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer,	intent(in)			::	spin
type(Symmetry),	intent(in)			::	k_sym
logical,	intent(in),	optional		::	t_sign

Return Value real(kind=dp)

private function get_one_body_diag_kvec(nI, spin, k_shift, t_sign) result(hel)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer,	intent(in)			::	spin
integer,	intent(in)			::	k_shift(3)
logical,	intent(in),	optional		::	t_sign

Return Value real(kind=dp)

public function get_offdiag_helement_k_sp_hub(nI, ex, tpar) result(hel)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer,	intent(in)			::	ex(2,2)
logical,	intent(in)			::	tpar

Return Value real(kind=dp)

private function same_spin_transcorr_factor_kvec(nI, k_vec, spin)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer,	intent(in)			::	k_vec(N_DIM)
integer,	intent(in)			::	spin

Return Value real(kind=dp)

private function same_spin_transcorr_factor_ksym(nI, k_sym, spin)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
type(Symmetry),	intent(in)			::	k_sym
integer,	intent(in)			::	spin

Return Value real(kind=dp)

private function rpa_contrib_kvec(J, p, k, spin)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	J
integer,	intent(in)			::	p(N_DIM)
integer,	intent(in)			::	k(N_DIM)
integer,	intent(in)			::	spin

Return Value real(kind=dp)

private function rpa_contrib_ksym(J, p, a, spin)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	J
type(Symmetry),	intent(in)			::	p
type(Symmetry),	intent(in)			::	a
integer,	intent(in)			::	spin

Return Value real(kind=dp)

private function two_body_contrib_kvec(J, p, k)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	J
integer,	intent(in)			::	p(N_DIM)
integer,	intent(in)			::	k(N_DIM)

Return Value real(kind=dp)

private function two_body_contrib_ksym(J, p, a)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	J
type(Symmetry),	intent(in)			::	p
type(Symmetry),	intent(in)			::	a

Return Value real(kind=dp)

private function exchange_contrib_kvec(nI, J, p, q, k, spin)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(:)
real(kind=dp),	intent(in)			::	J
integer,	intent(in)			::	p(N_DIM)
integer,	intent(in)			::	q(N_DIM)
integer,	intent(in)			::	k(N_DIM)
integer,	intent(in)			::	spin

Return Value real(kind=dp)

private function exchange_contrib_ksym(nI, J, p, q, a, spin)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(:)
real(kind=dp),	intent(in)			::	J
type(Symmetry),	intent(in)			::	p
type(Symmetry),	intent(in)			::	q
type(Symmetry),	intent(in)			::	a
integer,	intent(in)			::	spin

Return Value real(kind=dp)

private function two_body_transcorr_factor_kvec(p, k)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	p(N_DIM)
integer,	intent(in)			::	k(N_DIM)

Return Value real(kind=dp)

private function two_body_transcorr_factor_ksym(p, k)

Arguments

Type	Intent	Optional	Attributes		Name
type(Symmetry),	intent(in)			::	p
type(Symmetry),	intent(in)			::	k

Return Value real(kind=dp)

private function three_body_transcorr_fac_kvec(nI, p, q, k, spin)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer,	intent(in)			::	p(N_DIM)
integer,	intent(in)			::	q(N_DIM)
integer,	intent(in)			::	k(N_DIM)
integer,	intent(in)			::	spin

Return Value real(kind=dp)

private function three_body_transcorr_fac_ksym(nI, p, q, k, spin)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
type(Symmetry)				::	p
type(Symmetry)				::	q
type(Symmetry)				::	k
integer,	intent(in)			::	spin

Return Value real(kind=dp)

public function get_3_body_helement_ks_hub(ex, tpar) result(hel)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	ex(2,3)
logical,	intent(in)			::	tpar

Return Value real(kind=dp)

private function get_3body_sign(ex)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	ex(2,3)

Return Value logical

public function check_momentum_sym(elecs, orbs)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	elecs(:)
integer,	intent(in)			::	orbs(:)

Return Value logical

Subroutines

public subroutine setup_symmetry_table()

Arguments

None

public subroutine init_k_space_hubbard()

Arguments

None

public subroutine initialize_excit_table()

Arguments

None

private subroutine check_k_space_hubbard_input()

Arguments

None

public subroutine gen_excit_k_space_hub(nI, ilutI, nJ, ilutJ, exFlag, ic, ex, tParity, pGen, hel, store, run)

An API interfacing function for generate_excitation to the rest of NECI:

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)			::	ex(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		::	run

public subroutine gen_excit_uniform_k_space_hub(nI, ilutI, nJ, ilutJ, exFlag, ic, ex, tParity, pGen, hel, store, run)

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)			::	ex(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		::	run

public subroutine gen_excit_uniform_k_space_hub_transcorr(nI, ilutI, nJ, ilutJ, exFlag, ic, ex, tParity, pgen, hel, store, run)

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)			::	ex(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		::	run

public subroutine gen_excit_mixed_k_space_hub_transcorr(nI, ilutI, nJ, ilutJ, exFlag, ic, ex, tParity, pgen, hel, store, run)

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)			::	ex(2,3)
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		::	run

private subroutine gen_uniform_double_para(nI, ilutI, nJ, ilutJ, ex, tParity, 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(2,3)
logical,	intent(out)			::	tParity
real(kind=dp),	intent(out)			::	pgen

private subroutine gen_uniform_double_anti(nI, ilutI, nJ, ilutJ, ex, tParity, 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(2,3)
logical,	intent(out)			::	tParity
real(kind=dp),	intent(out)			::	pgen

private subroutine gen_uniform_triple(nI, ilutI, nJ, ilutJ, ex, tParity, 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(2,3)
logical,	intent(out)			::	tParity
real(kind=dp),	intent(out)			::	pgen

public subroutine gen_excit_k_space_hub_transcorr(nI, ilutI, nJ, ilutJ, exFlag, ic, ex, tParity, pGen, hel, store, run)

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)			::	ex(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		::	run

public subroutine gen_excit_uniform_k_space_hub_test(nI, ilutI, nJ, ilutJ, exFlag, ic, ex, tParity, pGen, hel, store, run)

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)			::	ex(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		::	run

public subroutine gen_excit_k_space_hub_transcorr_test(nI, ilutI, nJ, ilutJ, exFlag, ic, ex, tParity, pGen, hel, store, run)

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)			::	ex(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		::	run

public subroutine gen_triple_hubbard(nI, ilutI, nJ, ilutJ, ex, tParity, 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(2,3)
logical,	intent(out)			::	tParity
real(kind=dp),	intent(out)			::	pgen

public subroutine pick_bc_orbitals_hubbard(nI, ilutI, src, orb_a, orbs, p_orb)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer(kind=n_int),	intent(in)			::	ilutI(0:niftot)
integer,	intent(in)			::	src(3)
integer,	intent(in)			::	orb_a
integer,	intent(out)			::	orbs(2)
real(kind=dp),	intent(out)			::	p_orb

public subroutine create_bc_list_hubbard(nI, ilutI, src, orb_a, orb_list, cum_arr, cum_sum, tgt, cpt)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer(kind=n_int),	intent(in)			::	ilutI(0:niftot)
integer,	intent(in)			::	src(3)
integer,	intent(in)			::	orb_a
integer,	intent(out)			::	orb_list(nbasis/2,2)
real(kind=dp),	intent(out)			::	cum_arr(nbasis/2)
real(kind=dp),	intent(out)			::	cum_sum
integer,	intent(in),	optional		::	tgt
real(kind=dp),	intent(out),	optional		::	cpt

public subroutine pick_a_orbital_hubbard(ilutI, orb, p_orb, sum_ms)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilutI(0:niftot)
integer,	intent(out)			::	orb
real(kind=dp),	intent(out)			::	p_orb
integer,	intent(in),	optional		::	sum_ms

public subroutine gen_parallel_double_hubbard(nI, ilutI, nJ, ilutJ, ex, tParity, 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(2,2)
logical,	intent(out)			::	tParity
real(kind=dp),	intent(out)			::	pgen

public subroutine pick_ab_orbitals_par_hubbard(nI, ilutI, src, orbs, p_orb)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer(kind=n_int),	intent(in)			::	ilutI(0:niftot)
integer,	intent(in)			::	src(2)
integer,	intent(out)			::	orbs(2)
real(kind=dp),	intent(out)			::	p_orb

public subroutine pick_ab_orbitals_hubbard(nI, ilutI, src, orbs, p_orb)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer(kind=n_int),	intent(in)			::	ilutI(0:niftot)
integer,	intent(in)			::	src(2)
integer,	intent(out)			::	orbs(2)
real(kind=dp),	intent(out)			::	p_orb

public subroutine create_ab_list_par_hubbard(nI, ilutI, src, orb_list, cum_arr, cum_sum, tgt, cpt)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer(kind=n_int),	intent(in)			::	ilutI(0:niftot)
integer,	intent(in)			::	src(2)
integer,	intent(out)			::	orb_list(nbasis/2,2)
real(kind=dp),	intent(out)			::	cum_arr(nbasis/2)
real(kind=dp),	intent(out)			::	cum_sum
integer,	intent(in),	optional		::	tgt
real(kind=dp),	intent(out),	optional		::	cpt

public subroutine create_ab_list_hubbard(nI, ilutI, src, orb_list, cum_arr, cum_sum, tgt, cpt)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer(kind=n_int),	intent(in)			::	ilutI(0:niftot)
integer,	intent(in)			::	src(2)
integer,	intent(out)			::	orb_list(nbasis,2)
real(kind=dp),	intent(out)			::	cum_arr(nbasis)
real(kind=dp),	intent(out)			::	cum_sum
integer,	intent(in),	optional		::	tgt
real(kind=dp),	intent(out),	optional		::	cpt

public subroutine init_get_helement_k_space_hub()

Arguments

None

public subroutine setup_k_total(nI)

Arguments

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

public subroutine setup_k_space_hub_sym(in_lat)

Arguments

Type	Intent	Optional	Attributes		Name
class(lattice),	intent(in),	optional		::	in_lat

public subroutine setup_g1(in_lat)

Arguments

Type	Intent	Optional	Attributes		Name
class(lattice),	intent(in),	optional		::	in_lat

public subroutine setup_nbasismax(in_lat)

Arguments

Type	Intent	Optional	Attributes		Name
class(lattice),	intent(in),	optional		::	in_lat

public subroutine setup_kPointToBasisFn(in_lat)

Arguments

Type	Intent	Optional	Attributes		Name
class(lattice),	intent(in),	optional		::	in_lat

public subroutine init_two_body_trancorr_fac_matrix()

Arguments

None

public subroutine init_three_body_const_mat()

Arguments

None

public subroutine make_triple(nI, nJ, elecs, orbs, ex, tPar)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer,	intent(out)			::	nJ(nel)
integer,	intent(in)			::	elecs(3)
integer,	intent(in)			::	orbs(3)
integer,	intent(out)			::	ex(2,3)
logical,	intent(out)			::	tPar

public subroutine init_tmat_kspace(in_lat)

Arguments

Type	Intent	Optional	Attributes		Name
class(lattice),		optional		::	in_lat

public subroutine setup_tmat_k_space(in_lat)

Arguments

Type	Intent	Optional	Attributes		Name
class(lattice),	intent(in),	optional		::	in_lat