lattice_models_utils Module

Uses

- lattice_mod
- bit_rep_data
- DetBitOps
- bit_reps
- sym_mod
- get_excit
- constants
- util_mod
- SystemData
- Parallel_neci
- SymExcitDataMod
- guga_bitRepOps
- dSFMT_interface
- sort_mod
- SymData

Contents

Interfaces

swap_excitations

Interfaces

public interface swap_excitations

private subroutine swap_excitations_higher(nI, ex, nJ, ex2)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer,	intent(in)			::	ex(:,:)
integer,	intent(out)			::	nJ(nel)
integer,	intent(out),		allocatable	::	ex2(:,:)

private subroutine swap_excitations_singles(nI, ex, nJ, ex2)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer,	intent(in)			::	ex(2)
integer,	intent(out)			::	nJ(nel)
integer,	intent(out)			::	ex2(2)

Functions

public function create_all_dets(n_orbs, n_alpha, n_beta) result(all_dets)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	n_orbs
integer,	intent(in)			::	n_alpha
integer,	intent(in)			::	n_beta

Return Value integer(kind=n_int), allocatable, (:)

public function create_heisenberg_fock_space_guga(n_orbs) result(heisenberg_fock)

Arguments

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

Return Value integer(kind=n_int), allocatable, (:,:)

public function create_heisenberg_fock_space(n_orbs) result(heisenberg_fock)

Arguments

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

Return Value integer(kind=n_int), allocatable, (:,:)

public function create_all_open_shell_dets(n_orbs, n_alpha, n_beta) result(open_shells)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	n_orbs
integer,	intent(in)			::	n_alpha
integer,	intent(in)			::	n_beta

Return Value integer(kind=n_int), allocatable, (:,:)

public function combine_spin_basis(n_orbs, n_first, n_second, n_total, first_basis, t_sort, n_doubles) result(spin_basis)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	n_orbs
integer,	intent(in)			::	n_first
integer,	intent(in)			::	n_second
integer,	intent(in)			::	n_total
integer(kind=n_int),	intent(in)			::	first_basis(:)
logical,	intent(in)			::	t_sort
integer,	intent(in),	optional		::	n_doubles

Return Value integer(kind=n_int), (0:0,n_total)

private function general_product(alpha, beta, n_orbs) result(basis)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	alpha
integer(kind=n_int),	intent(in)			::	beta
integer,	intent(in)			::	n_orbs

Return Value integer(kind=n_int)

private function open_shell_product(alpha, beta, n_orbs) result(basis)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	alpha
integer(kind=n_int),	intent(in)			::	beta
integer,	intent(in)			::	n_orbs

Return Value integer(kind=n_int)

public function set_alpha_beta_spins(beta_mask, n_orbs, t_beta) result(beta_spins)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	beta_mask
integer,	intent(in)			::	n_orbs
logical,	intent(in)			::	t_beta

Return Value integer(kind=n_int)

public function create_one_spin_basis(n_orbs, n_spins) result(one_spin_basis)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	n_orbs
integer,	intent(in)			::	n_spins

Return Value integer(kind=n_int), allocatable, (:)

public function right_most_zero(i, n_orbs)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	i
integer,	intent(in)			::	n_orbs

Return Value integer

public function calc_n_double(n_orbs, n_alpha, n_beta) result(n_double)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	n_orbs
integer,	intent(in)			::	n_alpha
integer,	intent(in)			::	n_beta

Return Value integer, allocatable, (:)

public function get_opp_spin(ilut, spin_orb) result(opp_spin)

Arguments

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

Return Value real(kind=dp)

public function get_spin_opp_neighbors(ilut, spin_orb) result(spin_opp_neighbors)

Arguments

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

Return Value real(kind=dp)

public function create_neel_state(ilut_neel) result(neel_state)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(out),	optional		::	ilut_neel(0:NIfTot)

Return Value integer, (nel)

public function create_neel_state_chain() result(neel_state)

Arguments

None

Return Value integer, (nel)

public function get_orb_from_kpoints_three(src, orb_a, orb_b) result(orb_c)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	src(3)
integer,	intent(in)			::	orb_a
integer,	intent(in)			::	orb_b

Return Value integer

public function find_minority_spin(spins) result(opp)

Arguments

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

Return Value integer

public function get_orb_from_kpoints(orbi, orbj, orba) result(orbb)

Arguments

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

Return Value integer

public function get_ispn(src) result(ispn)

Arguments

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

Return Value integer

public function make_ilutJ(ilutI, ex, ic) result(ilutJ)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilutI(0:niftot)
integer,	intent(in)			::	ex(2,ic)
integer,	intent(in)			::	ic

Return Value integer(kind=n_int), (0:niftot)

public function find_elec_in_ni(nI, orb) result(elec)

Arguments

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

Return Value integer

public function get_occ_neighbors(ilut, orb) result(occ_neighbors)

Arguments

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

Return Value real(kind=dp)

public function get_spin_density_neighbors(ilut, orb) result(spin_dens_neighbors)

Arguments

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

Return Value real(kind=dp)

Subroutines

private subroutine swap_excitations_higher(nI, ex, nJ, ex2)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer,	intent(in)			::	ex(:,:)
integer,	intent(out)			::	nJ(nel)
integer,	intent(out),		allocatable	::	ex2(:,:)

private subroutine swap_excitations_singles(nI, ex, nJ, ex2)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer,	intent(in)			::	ex(2)
integer,	intent(out)			::	nJ(nel)
integer,	intent(out)			::	ex2(2)

public subroutine pick_spin_opp_elecs(nI, elecs, p_elec)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer,	intent(out)			::	elecs(2)
real(kind=dp),	intent(out)			::	p_elec

public subroutine pick_from_cum_list(cum_arr, cum_sum, ind, pgen)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	cum_arr(:)
real(kind=dp),	intent(in)			::	cum_sum
integer,	intent(out)			::	ind
real(kind=dp),	intent(out)			::	pgen

public subroutine gen_all_excits_r_space_hubbard(nI, n_excits, det_list)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer,	intent(out)			::	n_excits
integer(kind=n_int),	intent(out),		allocatable	::	det_list(:,:)

private subroutine spin_purify(n_excits_in, det_list_in, n_excits_out, det_list_out)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	n_excits_in
integer(kind=n_int),	intent(in)			::	det_list_in(0:NIfTot,n_excits_in)
integer,	intent(out)			::	n_excits_out
integer(kind=n_int),	intent(out),		allocatable	::	det_list_out(:,:)

private subroutine gen_all_doubles_rs_hub_hop_transcorr(nI, n_excits, det_list)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer,	intent(out)			::	n_excits
integer(kind=n_int),	intent(out),		allocatable	::	det_list(:,:)

public subroutine gen_all_singles_rs_hub(nI, n_excits, det_list)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer,	intent(out)			::	n_excits
integer(kind=n_int),	intent(out),		allocatable	::	det_list(:,:)

private subroutine gen_all_singles_rs_hub_hop_transcorr(nI, n_excits, det_list)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer,	intent(out)			::	n_excits
integer(kind=n_int),	intent(out),		allocatable	::	det_list(:,:)

public subroutine gen_all_singles_rs_hub_default(nI, n_excits, det_list, sign_list)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer,	intent(out)			::	n_excits
integer(kind=n_int),	intent(out),		allocatable	::	det_list(:,:)
real(kind=dp),	intent(out),	optional,	allocatable	::	sign_list(:)

public subroutine create_hilbert_space_realspace(n_orbs, n_alpha, n_beta, n_states, state_list_ni, state_list_ilut)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	n_orbs
integer,	intent(in)			::	n_alpha
integer,	intent(in)			::	n_beta
integer,	intent(out)			::	n_states
integer,	intent(out),		allocatable	::	state_list_ni(:,:)
integer(kind=n_int),	intent(out),		allocatable	::	state_list_ilut(:,:)

public subroutine pick_spin_opp_holes(ilutI, orbs, p_orb)

Arguments

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

public subroutine pick_random_hole(ilutI, orb, p_orb, spin)

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		::	spin

public subroutine gen_all_excits_k_space_hubbard(nI, n_excits, det_list)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer,	intent(out)			::	n_excits
integer(kind=n_int),	intent(out),		allocatable	::	det_list(:,:)

public subroutine create_hilbert_space_kspace(n_alpha, n_beta, n_orbs, nI, n_states, state_list_ni, state_list_ilut)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	n_alpha
integer,	intent(in)			::	n_beta
integer,	intent(in)			::	n_orbs
integer,	intent(in)			::	nI(nel)
integer,	intent(out)			::	n_states
integer,	intent(out),		allocatable	::	state_list_ni(:,:)
integer(kind=n_int),	intent(out),		allocatable	::	state_list_ilut(:,:)

public subroutine pick_three_opp_elecs(nI, elecs, p_elec, opt_sum_ms)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer,	intent(out)			::	elecs(3)
real(kind=dp),	intent(out)			::	p_elec
integer,	intent(out),	optional		::	opt_sum_ms

public subroutine pick_spin_par_elecs(nI, elecs, p_elec, opt_ispn)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer,	intent(out)			::	elecs(2)
real(kind=dp),	intent(out)			::	p_elec
integer,	intent(out),	optional		::	opt_ispn

public subroutine gen_all_triples_k_space(nI, n_excits, det_list)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer,	intent(out)			::	n_excits
integer(kind=n_int),	intent(out),		allocatable	::	det_list(:,:)

public subroutine gen_all_doubles_k_space(ni, n_excits, det_list, sign_list)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	ni(nel)
integer,	intent(out)			::	n_excits
integer(kind=n_int),	intent(out),		allocatable	::	det_list(:,:)
real(kind=dp),	intent(out),	optional,	allocatable	::	sign_list(:)