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Accelerated MRCC

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This commit is contained in:
Anthony Scemama 2015-07-29 18:27:07 +02:00
parent e0c3507720
commit e23dba89ba
11 changed files with 179 additions and 69 deletions
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1
plugins/MRCC_CASSD/.gitignore vendored
View File

@ -28,4 +28,5 @@ Utils
ezfio_interface.irp.f
irpf90.make
irpf90_entities
mrcc_cassd
tags

2
plugins/MRCC_Utils_new/README.rst
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@ -23,7 +23,7 @@ Documentation
.. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script.
`apply_excitation_operator <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_dress.irp.f#L78>`_
`apply_excitation_operator <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_dress.irp.f#L138>`_
Undocumented

28
plugins/MRCC_Utils_new/mrcc_dress.irp.f
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@ -3,7 +3,7 @@ subroutine mrcc_dress(ndetref,ndetnonref,nstates,delta_ij_,delta_ii_)
implicit none
integer, intent(in) :: ndetref,nstates,ndetnonref
double precision, intent(inout) :: delta_ii_(ndetref,nstates),delta_ij_(ndetref,ndetnonref,nstates)
integer :: i,j,k,l
integer :: i,j,k,l,m
integer :: i_state
integer :: N_connect_ref
integer*2,allocatable :: excitation_operators(:,:)
@ -12,13 +12,14 @@ subroutine mrcc_dress(ndetref,ndetnonref,nstates,delta_ij_,delta_ii_)
integer(bit_kind), allocatable :: key_test(:,:)
integer, allocatable :: index_connected(:)
integer :: i_hole,i_particle,ispin,i_ok,connected_to_ref,index_wf
integer, allocatable :: idx_vector(:), degree_vector(:)
integer, allocatable :: idx_vector(:)
double precision :: phase_ij
double precision :: dij,phase_la
double precision :: hij,phase
integer :: exc(0:2,2,2),degree
logical :: is_in_wavefunction
double precision, allocatable :: delta_ij_tmp(:,:,:), delta_ii_tmp(:,:)
logical, external :: is_in_psi_ref
i_state = 1
allocate(excitation_operators(5,N_det_non_ref))
@ -29,15 +30,14 @@ subroutine mrcc_dress(ndetref,ndetnonref,nstates,delta_ij_,delta_ii_)
!$OMP SHARED(N_det_ref, N_det_non_ref, psi_ref, i_state, &
!$OMP N_connect_ref,index_connected,psi_non_ref, &
!$OMP excitation_operators,amplitudes_phase_less, &
!$OMP psi_non_ref_coef,N_int,lambda_mrcc,N_det, &
!$OMP psi_non_ref_coef,N_int,lambda_mrcc, &
!$OMP delta_ii_,delta_ij_,psi_ref_coef,nstates, &
!$OMP mo_integrals_threshold) &
!$OMP mo_integrals_threshold,idx_non_ref_rev) &
!$OMP PRIVATE(i,j,k,l,hil,phase_il,exc,degree,t_il, &
!$OMP key_test,i_ok,phase_la,hij,phase_ij, &
!$OMP dij,degree_vector,idx_vector,delta_ij_tmp, &
!$OMP key_test,i_ok,phase_la,hij,phase_ij,m, &
!$OMP dij,idx_vector,delta_ij_tmp, &
!$OMP delta_ii_tmp,phase)
allocate(idx_vector(0:N_det_non_ref))
allocate(degree_vector(N_det_non_ref))
allocate(key_test(N_int,2))
allocate(delta_ij_tmp(size(delta_ij_,1),size(delta_ij_,2),nstates))
allocate(delta_ii_tmp(size(delta_ij_,1),nstates))
@ -52,8 +52,9 @@ subroutine mrcc_dress(ndetref,ndetnonref,nstates,delta_ij_,delta_ii_)
!$OMP END SINGLE
!$OMP BARRIER
!$OMP DO SCHEDULE(guided)
!$OMP DO SCHEDULE(dynamic)
do l = 1, N_det_non_ref
! print *, l, '/', N_det_non_ref
double precision :: t_il,phase_il,hil
call i_H_j_phase_out(psi_ref(1,1,i),psi_non_ref(1,1,l),N_int,hil,phase_il,exc,degree)
t_il = hil * lambda_mrcc(i_state,l)
@ -75,7 +76,7 @@ subroutine mrcc_dress(ndetref,ndetnonref,nstates,delta_ij_,delta_ii_)
if(i_ok.ne.1)cycle
! we check if such determinant is already in the wave function
if(is_in_wavefunction(key_test,N_int,N_det))cycle
if(is_in_wavefunction(key_test,N_int))cycle
! we get the phase for psi_non_ref(l) -> T_I->j |psi_non_ref(l)>
call get_excitation(psi_non_ref(1,1,l),key_test,exc,degree,phase_la,N_int)
@ -90,13 +91,15 @@ subroutine mrcc_dress(ndetref,ndetnonref,nstates,delta_ij_,delta_ii_)
endif
! we compute the interaction of such determinant with all the non_ref dets
call get_excitation_degree_vector(psi_non_ref,key_test,degree_vector,N_int,N_det_non_ref,idx_vector)
call filter_connected(psi_non_ref,key_test,N_int,N_det_non_ref,idx_vector)
do k = 1, idx_vector(0)
call i_H_j_phase_out(key_test,psi_non_ref(1,1,idx_vector(k)),N_int,hij,phase,exc,degree)
delta_ij_tmp(i,idx_vector(k),i_state) += hij * dij
m = idx_vector(k)
call i_H_j_phase_out(key_test,psi_non_ref(1,1,m),N_int,hij,phase,exc,degree)
delta_ij_tmp(i,m,i_state) += hij * dij
enddo
enddo
if(dabs(psi_ref_coef(i,i_state)).le.5.d-5) then
@ -117,7 +120,6 @@ subroutine mrcc_dress(ndetref,ndetnonref,nstates,delta_ij_,delta_ii_)
deallocate(delta_ii_tmp,delta_ij_tmp)
deallocate(idx_vector)
deallocate(key_test)
deallocate(degree_vector)
!$OMP END PARALLEL
deallocate(excitation_operators)

4
plugins/Perturbation/perturbation.template.f
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@ -31,7 +31,7 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
cycle
endif
if (is_in_wavefunction(buffer(1,1,i),Nint,N_det)) then
if (is_in_wavefunction(buffer(1,1,i),Nint)) then
cycle
endif
@ -82,7 +82,7 @@ subroutine perturb_buffer_by_mono_$PERT(i_generator,buffer,buffer_size,e_2_pert_
cycle
endif
if (is_in_wavefunction(buffer(1,1,i),Nint,N_det)) then
if (is_in_wavefunction(buffer(1,1,i),Nint)) then
cycle
endif

8
plugins/Psiref_Utils/README.rst
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@ -13,6 +13,10 @@ Documentation
.. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script.
`get_index_in_psi_ref_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L136>`_
Returns the index of the determinant in the ``psi_ref_sorted_bit`` array
`h_matrix_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L70>`_
Undocumented
@ -30,6 +34,10 @@ Documentation
idx_non_ref gives the indice of the determinant in psi_det.
`is_in_psi_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L122>`_
True if the determinant ``det`` is in the wave function
`n_det_non_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L21>`_
Set of determinants which are not part of the reference, defined from the application
of the reference bitmask on the determinants.

101
plugins/Psiref_Utils/psi_ref_utils.irp.f
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@ -18,17 +18,20 @@ END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_non_ref, (N_int,2,psi_det_size) ]
&BEGIN_PROVIDER [ double precision, psi_non_ref_coef, (psi_det_size,n_states) ]
&BEGIN_PROVIDER [ integer, idx_non_ref, (psi_det_size) ]
&BEGIN_PROVIDER [ integer, idx_non_ref_rev, (psi_det_size) ]
&BEGIN_PROVIDER [ integer, N_det_non_ref ]
implicit none
BEGIN_DOC
! Set of determinants which are not part of the reference, defined from the application
! of the reference bitmask on the determinants.
! idx_non_ref gives the indice of the determinant in psi_det.
! idx_non_ref_rev gives the reverse.
END_DOC
integer :: i_non_ref,j,k
integer :: degree
logical :: in_ref
i_non_ref =0
idx_non_ref_rev = 0
do k=1,N_det
in_ref = .False.
do j=1,N_det_ref
@ -49,6 +52,7 @@ END_PROVIDER
psi_non_ref_coef(i_non_ref,j) = psi_coef(k,j)
enddo
idx_non_ref(i_non_ref) = k
idx_non_ref_rev(k) = i_non_ref
endif
enddo
N_det_non_ref = i_non_ref
@ -119,5 +123,102 @@ END_PROVIDER
END_PROVIDER
logical function is_in_psi_ref(key,Nint)
use bitmasks
implicit none
BEGIN_DOC
! True if the determinant ``det`` is in the wave function
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key(Nint,2)
integer, external :: get_index_in_psi_ref_sorted_bit
!DIR$ FORCEINLINE
is_in_psi_ref = get_index_in_psi_ref_sorted_bit(key,Nint) > 0
end
integer function get_index_in_psi_ref_sorted_bit(key,Nint)
use bitmasks
BEGIN_DOC
! Returns the index of the determinant in the ``psi_ref_sorted_bit`` array
END_DOC
implicit none
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key(Nint,2)
integer :: i, ibegin, iend, istep, l
integer*8 :: det_ref, det_search
integer*8, external :: det_search_key
logical :: in_wavefunction
in_wavefunction = .False.
get_index_in_psi_ref_sorted_bit = 0
ibegin = 1
iend = N_det+1
!DIR$ FORCEINLINE
det_ref = det_search_key(key,Nint)
!DIR$ FORCEINLINE
det_search = det_search_key(psi_ref_sorted_bit(1,1,1),Nint)
istep = ishft(iend-ibegin,-1)
i=ibegin+istep
do while (istep > 0)
!DIR$ FORCEINLINE
det_search = det_search_key(psi_ref_sorted_bit(1,1,i),Nint)
if ( det_search > det_ref ) then
iend = i
else if ( det_search == det_ref ) then
exit
else
ibegin = i
endif
istep = ishft(iend-ibegin,-1)
i = ibegin + istep
end do
!DIR$ FORCEINLINE
do while (det_search_key(psi_ref_sorted_bit(1,1,i),Nint) == det_ref)
i = i-1
if (i == 0) then
exit
endif
enddo
i += 1
if (i > N_det) then
return
endif
!DIR$ FORCEINLINE
do while (det_search_key(psi_ref_sorted_bit(1,1,i),Nint) == det_ref)
if ( (key(1,1) /= psi_ref_sorted_bit(1,1,i)).or. &
(key(1,2) /= psi_ref_sorted_bit(1,2,i)) ) then
continue
else
in_wavefunction = .True.
!DIR$ IVDEP
!DIR$ LOOP COUNT MIN(3)
do l=2,Nint
if ( (key(l,1) /= psi_ref_sorted_bit(l,1,i)).or. &
(key(l,2) /= psi_ref_sorted_bit(l,2,i)) ) then
in_wavefunction = .False.
endif
enddo
if (in_wavefunction) then
get_index_in_psi_ref_sorted_bit = i
! exit
return
endif
endif
i += 1
if (i > N_det) then
! exit
return
endif
enddo
end

26
src/Determinants/README.rst
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@ -43,7 +43,7 @@ Documentation
.. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script.
`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1097>`_
`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1108>`_
Needed for diag_H_mat_elem
@ -55,7 +55,7 @@ Documentation
Max and min values of the coefficients
`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1142>`_
`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1153>`_
Needed for diag_H_mat_elem
@ -141,7 +141,7 @@ Documentation
After calling this subroutine, N_det, psi_det and psi_coef need to be touched
`create_wf_of_psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L416>`_
`create_wf_of_psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L415>`_
Matrix of wf coefficients. Outer product of alpha and beta determinants
@ -217,7 +217,7 @@ Documentation
det_coef
`det_connections <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1272>`_
`det_connections <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1283>`_
Build connection proxy between determinants
@ -245,7 +245,7 @@ Documentation
Diagonalization algorithm (Davidson or Lapack)
`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1035>`_
`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1046>`_
Computes <i|H|i>
@ -347,7 +347,7 @@ Documentation
Determinants are taken from the psi_det_sorted_ab array
`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L471>`_
`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L469>`_
Create a wave function from all possible alpha x beta determinants
@ -383,7 +383,7 @@ Documentation
Returns the excitation operator between two singly excited determinants and the phase
`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1190>`_
`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1201>`_
Returns a list of occupation numbers from a bitstring
@ -417,7 +417,7 @@ Documentation
Undocumented
`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1206>`_
`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1217>`_
Computes v_0 = H|u_0>
.br
n : number of determinants
@ -516,7 +516,7 @@ Documentation
Energy of the reference bitmask used in Slater rules
`n_con_int <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1264>`_
`n_con_int <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1275>`_
Number of integers to represent the connections between determinants
@ -774,19 +774,19 @@ Documentation
psi_occ_pattern(:,2,j) = jth occ_pattern of the wave function : represent all the double occupation
`psi_svd_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L511>`_
`psi_svd_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L509>`_
SVD wave function
`psi_svd_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L512>`_
`psi_svd_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L510>`_
SVD wave function
`psi_svd_coefs <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L513>`_
`psi_svd_coefs <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L511>`_
SVD wave function
`psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L400>`_
`psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L399>`_
Matrix of wf coefficients. Outer product of alpha and beta determinants

16
src/Determinants/connected_to_ref.irp.f
View File

@ -33,13 +33,13 @@ end
logical function is_in_wavefunction(key,Nint,Ndet)
logical function is_in_wavefunction(key,Nint)
use bitmasks
implicit none
BEGIN_DOC
! True if the determinant ``det`` is in the wave function
END_DOC
integer, intent(in) :: Nint, Ndet
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key(Nint,2)
integer, external :: get_index_in_psi_det_sorted_bit
@ -60,9 +60,9 @@ integer function get_index_in_psi_det_sorted_bit(key,Nint)
integer :: i, ibegin, iend, istep, l
integer*8 :: det_ref, det_search
integer*8, external :: det_search_key
logical :: is_in_wavefunction
logical :: in_wavefunction
is_in_wavefunction = .False.
in_wavefunction = .False.
get_index_in_psi_det_sorted_bit = 0
ibegin = 1
iend = N_det+1
@ -107,16 +107,16 @@ integer function get_index_in_psi_det_sorted_bit(key,Nint)
(key(1,2) /= psi_det_sorted_bit(1,2,i)) ) then
continue
else
is_in_wavefunction = .True.
in_wavefunction = .True.
!DIR$ IVDEP
!DIR$ LOOP COUNT MIN(3)
do l=2,Nint
if ( (key(l,1) /= psi_det_sorted_bit(l,1,i)).or. &
(key(l,2) /= psi_det_sorted_bit(l,2,i)) ) then
is_in_wavefunction = .False.
in_wavefunction = .False.
endif
enddo
if (is_in_wavefunction) then
if (in_wavefunction) then
get_index_in_psi_det_sorted_bit = i
! exit
return
@ -131,7 +131,7 @@ integer function get_index_in_psi_det_sorted_bit(key,Nint)
enddo
! DEBUG is_in_wf
! if (is_in_wavefunction) then
! if (in_wavefunction) then
! degree = 1
! do i=1,N_det
! integer :: degree

2
src/Determinants/occ_pattern.irp.f
View File

@ -292,7 +292,7 @@ subroutine make_s2_eigenfunction
endif
call occ_pattern_to_dets(psi_occ_pattern(1,1,i),d,s,elec_alpha_num,N_int)
do j=1,s
if (.not. is_in_wavefunction( d(1,1,j), N_int, N_det)) then
if (.not. is_in_wavefunction(d(1,1,j), N_int) ) then
N_det_new += 1
do k=1,N_int
det_buffer(k,1,N_det_new) = d(k,1,j)

24
src/Determinants/spindeterminants.irp.f
View File

@ -151,9 +151,9 @@ integer function get_index_in_psi_det_alpha_unique(key,Nint)
integer :: i, ibegin, iend, istep, l
integer*8 :: det_ref, det_search
integer*8, external :: spin_det_search_key
logical :: is_in_wavefunction
logical :: in_wavefunction
is_in_wavefunction = .False.
in_wavefunction = .False.
get_index_in_psi_det_alpha_unique = 0
ibegin = 1
iend = N_det_alpha_unique + 1
@ -198,15 +198,15 @@ integer function get_index_in_psi_det_alpha_unique(key,Nint)
if (key(1) /= psi_det_alpha_unique(1,i)) then
continue
else
is_in_wavefunction = .True.
in_wavefunction = .True.
!DIR$ IVDEP
!DIR$ LOOP COUNT MIN(3)
do l=2,Nint
if (key(l) /= psi_det_alpha_unique(l,i)) then
is_in_wavefunction = .False.
in_wavefunction = .False.
endif
enddo
if (is_in_wavefunction) then
if (in_wavefunction) then
get_index_in_psi_det_alpha_unique = i
return
endif
@ -233,9 +233,9 @@ integer function get_index_in_psi_det_beta_unique(key,Nint)
integer :: i, ibegin, iend, istep, l
integer*8 :: det_ref, det_search
integer*8, external :: spin_det_search_key
logical :: is_in_wavefunction
logical :: in_wavefunction
is_in_wavefunction = .False.
in_wavefunction = .False.
get_index_in_psi_det_beta_unique = 0
ibegin = 1
iend = N_det_beta_unique + 1
@ -279,15 +279,15 @@ integer function get_index_in_psi_det_beta_unique(key,Nint)
if (key(1) /= psi_det_beta_unique(1,i)) then
continue
else
is_in_wavefunction = .True.
in_wavefunction = .True.
!DIR$ IVDEP
!DIR$ LOOP COUNT MIN(3)
do l=2,Nint
if (key(l) /= psi_det_beta_unique(l,i)) then
is_in_wavefunction = .False.
in_wavefunction = .False.
endif
enddo
if (is_in_wavefunction) then
if (in_wavefunction) then
get_index_in_psi_det_beta_unique = i
return
endif
@ -369,7 +369,6 @@ BEGIN_PROVIDER [ double precision, psi_svd_matrix_values, (N_det,N_states) ]
integer(bit_kind) :: tmp_det(N_int,2)
integer :: idx
integer, external :: get_index_in_psi_det_sorted_bit
logical, external :: is_in_wavefunction
PROVIDE psi_coef_sorted_bit
@ -423,7 +422,6 @@ subroutine create_wf_of_psi_svd_matrix
integer(bit_kind) :: tmp_det(N_int,2)
integer :: idx
integer, external :: get_index_in_psi_det_sorted_bit
logical, external :: is_in_wavefunction
double precision :: norm(N_states)
call generate_all_alpha_beta_det_products
@ -494,7 +492,7 @@ subroutine generate_all_alpha_beta_det_products
tmp_det(k,1,l) = psi_det_alpha_unique(k,i)
tmp_det(k,2,l) = psi_det_beta_unique (k,j)
enddo
if (.not.is_in_wavefunction(tmp_det(1,1,l),N_int,N_det)) then
if (.not.is_in_wavefunction(tmp_det(1,1,l),N_int)) then
l = l+1
endif
enddo

4
src/Ezfio_files/README.rst
View File

@ -106,8 +106,8 @@ Documentation
Output file for MRCC_CASSD
`output_mrcc_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L361>`_
Output file for MRCC_Utils
`output_mrcc_utils_new <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L361>`_
Output file for MRCC_Utils_new
`output_nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L381>`_