real_space_hubbard Module

Contents

Variables

lat_tau_factor t_start_neel_state umat_rs_hub_trancorr_hop tmat_rs_hub_spin_transcorr imag_unit hop_transcorr_factor_cached_vec hop_transcorr_factor_cached_vec_m t_recalc_umat t_recalc_tmat t_print_umat t_print_tmat

Interfaces

get_helement_rs_hub sum_hop_transcorr_factor sum_spin_transcorr_factor

Functions

hop_transcorr_factor sum_spin_transcorr_factor_vec sum_hop_transcorr_factor_vec sum_spin_transcorr_factor_orb sum_hop_transcorr_factor_orb get_optimal_correlation_factor calc_pgen_rs_hubbard_transcorr_uniform calc_pgen_rs_hubbard_spin_dependent_transcorr get_single_helem_rs_hub_transcorr calc_pgen_rs_hubbard_transcorr calc_pgen_rs_hubbard trans_corr_fac get_helement_rs_hub_ex_mat get_helement_rs_hub_general get_diag_helemen_rs_hub get_diag_helemen_rs_hub_transcorr_spin get_diag_helemen_rs_hub_transcorr_hop get_double_helem_rs_hub_transcorr get_offdiag_helement_rs_hub get_1_body_contrib_spin_transcorr get_2_body_contrib_transcorr_hop get_umat_el_hub get_umat_rs_hub_trans

Subroutines

init_real_space_hubbard init_hopping_transcorr init_hop_trancorr_fac_cached_vec init_tmat_rs_hub_spin_transcorr init_umat_rs_hub_transcorr init_get_helement_hubbard check_real_space_hubbard_input init_tmat init_spin_free_tmat gen_excit_rs_hubbard_transcorr_uniform gen_excit_rs_hubbard_transcorr gen_excit_rs_hubbard_transcorr_hole_focus gen_excit_rs_hubbard_spin_dependent_transcorr create_cum_list_rs_hubbard_transcorr_single gen_double_excit_rs_hub_transcorr create_cum_list_rs_hubbard_transcorr_double gen_excit_rs_hubbard create_cum_list_rs_hubbard create_avail_neighbors_list

Variables

Type	Visibility	Attributes		Name		Initial
real(kind=dp),	public		::	lat_tau_factor	=	0.5_dp
logical,	public		::	t_start_neel_state	=	.false.
real(kind=dp),	public,	allocatable	::	umat_rs_hub_trancorr_hop(:,:,:,:)
real(kind=dp),	public,	allocatable	::	tmat_rs_hub_spin_transcorr(:,:)
complex(kind=dp),	private,	parameter	::	imag_unit	=	cmplx(0.0_dp, 1.0_dp, dp)
real(kind=dp),	private,	allocatable	::	hop_transcorr_factor_cached_vec(:,:,:)
real(kind=dp),	private,	allocatable	::	hop_transcorr_factor_cached_vec_m(:,:,:)
logical,	public		::	t_recalc_umat	=	.false.
logical,	public		::	t_recalc_tmat	=	.false.
logical,	private		::	t_print_umat	=	.true.
logical,	private		::	t_print_tmat	=	.true.

Interfaces

private interface get_helement_rs_hub

private function get_helement_rs_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)

private function get_helement_rs_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 sum_hop_transcorr_factor

private function sum_hop_transcorr_factor_vec(r1, r2, r3, r4)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	r1(3)
integer,	intent(in)			::	r2(3)
integer,	intent(in)			::	r3(3)
integer,	intent(in)			::	r4(3)

Return Value real(kind=dp)

private function sum_hop_transcorr_factor_orb(i, j, k, l)

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 interface sum_spin_transcorr_factor

private function sum_spin_transcorr_factor_orb(i, j)

Arguments

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

Return Value real(kind=dp)

private function sum_spin_transcorr_factor_vec(r1, r2)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	r1(3)
integer,	intent(in)			::	r2(3)

Return Value real(kind=dp)

Functions

private function hop_transcorr_factor(J, r_vec)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	J
integer,	intent(in)			::	r_vec(3)

Return Value real(kind=dp)

private function sum_spin_transcorr_factor_vec(r1, r2)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	r1(3)
integer,	intent(in)			::	r2(3)

Return Value real(kind=dp)

private function sum_hop_transcorr_factor_vec(r1, r2, r3, r4)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	r1(3)
integer,	intent(in)			::	r2(3)
integer,	intent(in)			::	r3(3)
integer,	intent(in)			::	r4(3)

Return Value real(kind=dp)

private function sum_spin_transcorr_factor_orb(i, j)

Arguments

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

Return Value real(kind=dp)

private function sum_hop_transcorr_factor_orb(i, j, k, l)

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)

public function get_optimal_correlation_factor() result(corr_factor)

Arguments

None

Return Value real(kind=dp)

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

Arguments

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

Return Value real(kind=dp)

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

Return Value real(kind=dp)

private function get_single_helem_rs_hub_transcorr(nI, ex, tPar) result(hel)

Arguments

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

Return Value real(kind=dp)

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

Return Value real(kind=dp)

public function calc_pgen_rs_hubbard(ilutI, ex, ic) result(pgen)

Arguments

Type	Intent	Optional	Attributes		Name
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 trans_corr_fac(ilutI, src, tgt) result(weight)

Arguments

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

Return Value real(kind=dp)

private function get_helement_rs_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)

private function get_helement_rs_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 function get_diag_helemen_rs_hub(nI) result(hel)

Arguments

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

Return Value real(kind=dp)

public function get_diag_helemen_rs_hub_transcorr_spin(nI) result(hel)

Arguments

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

Return Value real(kind=dp)

public function get_diag_helemen_rs_hub_transcorr_hop(nI) result(hel)

Arguments

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

Return Value real(kind=dp)

private function get_double_helem_rs_hub_transcorr(ex, tpar) result(hel)

Arguments

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

Return Value real(kind=dp)

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

Arguments

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

Return Value real(kind=dp)

private function get_1_body_contrib_spin_transcorr(nI, ex) result(hel)

Arguments

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

Return Value real(kind=dp)

private function get_2_body_contrib_transcorr_hop(nI, ex) result(hel)

Arguments

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

Return Value real(kind=dp)

public pure function get_umat_el_hub(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)

public pure function get_umat_rs_hub_trans(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)

Subroutines

public subroutine init_real_space_hubbard()

Arguments

None

public subroutine init_hopping_transcorr()

Arguments

None

private subroutine init_hop_trancorr_fac_cached_vec(J_fac, in_lat)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	J_fac
class(lattice),	intent(in)			::	in_lat

public subroutine init_tmat_rs_hub_spin_transcorr()

Arguments

None

public subroutine init_umat_rs_hub_transcorr()

Arguments

None

public subroutine init_get_helement_hubbard()

Arguments

None

public subroutine check_real_space_hubbard_input()

Arguments

None

public subroutine init_tmat(lat)

Arguments

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

public subroutine init_spin_free_tmat(lat)

Arguments

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

public subroutine gen_excit_rs_hubbard_transcorr_uniform(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_rs_hubbard_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_rs_hubbard_transcorr_hole_focus(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_rs_hubbard_spin_dependent_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

private subroutine create_cum_list_rs_hubbard_transcorr_single(nI, ilutI, src, cum_arr, cum_sum, tgt, 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
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		::	p_orb

private subroutine gen_double_excit_rs_hub_transcorr(nI, ilutI, nJ, ilutJ, ex, tPar, 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)			::	tPar
real(kind=dp),	intent(out)			::	pgen

private subroutine create_cum_list_rs_hubbard_transcorr_double(nI, ilutI, src, orb_a, cum_arr, cum_sum, tgt, 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(in)			::	orb_a
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		::	p_orb

public subroutine gen_excit_rs_hubbard(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 create_cum_list_rs_hubbard(ilutI, src, neighbors, cum_arr, cum_sum, tgt, cpt)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilutI(0:NIfTot)
integer,	intent(in)			::	src
integer,	intent(in)			::	neighbors(:)
real(kind=dp),	intent(out),		allocatable	::	cum_arr(:)
real(kind=dp),	intent(out)			::	cum_sum
integer,	intent(in),	optional		::	tgt
real(kind=dp),	intent(out),	optional		::	cpt

public subroutine create_avail_neighbors_list(ilutI, neighbors, orbs, n_orbs)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilutI(0:NIfTot)
integer,	intent(in)			::	neighbors(:)
integer,	intent(out),		allocatable	::	orbs(:)
integer,	intent(out)			::	n_orbs