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https://github.com/QuantumPackage/qp2.git
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new format for pt2
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@ -290,9 +290,13 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
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call set_multiple_levels_omp(.False.)
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call set_multiple_levels_omp(.False.)
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print '(A)', '========== ======================= ===================== ===================== ==========='
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! old
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print '(A)', ' Samples Energy Variance Norm^2 Seconds'
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!print '(A)', '========== ======================= ===================== ===================== ==========='
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print '(A)', '========== ======================= ===================== ===================== ==========='
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!print '(A)', ' Samples Energy Variance Norm^2 Seconds'
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!print '(A)', '========== ======================= ===================== ===================== ==========='
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print '(A)', '========== ==================== ================ ================ ================ ============= ==========='
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print '(A)', ' Samples Energy PT2 Variance Norm^2 Convergence Seconds'
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print '(A)', '========== ==================== ================ ================ ================ ============= ==========='
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PROVIDE global_selection_buffer
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PROVIDE global_selection_buffer
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@ -316,7 +320,10 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
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call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'pt2')
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call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'pt2')
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call set_multiple_levels_omp(.True.)
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call set_multiple_levels_omp(.True.)
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print '(A)', '========== ======================= ===================== ===================== ==========='
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! old
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!print '(A)', '========== ======================= ===================== ===================== ==========='
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print '(A)', '========== ==================== ================ ================ ================ ============= ==========='
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do k=1,N_states
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do k=1,N_states
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pt2_overlap(pt2_stoch_istate,k) = pt2_data % overlap(k,pt2_stoch_istate)
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pt2_overlap(pt2_stoch_istate,k) = pt2_data % overlap(k,pt2_stoch_istate)
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@ -414,6 +421,17 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, pt2_data_
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double precision :: rss
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double precision :: rss
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double precision, external :: memory_of_double, memory_of_int
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double precision, external :: memory_of_double, memory_of_int
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character(len=20) :: format_str1, str_error1, format_str2, str_error2
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character(len=20) :: format_str3, str_error3, format_str4, str_error4
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character(len=20) :: format_value1, format_value2, format_value3, format_value4
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character(len=20) :: str_value1, str_value2, str_value3, str_value4
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character(len=20) :: str_conv
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double precision :: value1, value2, value3, value4
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double precision :: error1, error2, error3, error4
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integer :: size1,size2,size3,size4
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double precision :: conv_crit
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sending =.False.
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sending =.False.
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rss = memory_of_int(pt2_n_tasks_max*2+N_det_generators*2)
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rss = memory_of_int(pt2_n_tasks_max*2+N_det_generators*2)
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@ -537,14 +555,60 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, pt2_data_
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if ((time - time1 > 1.d0) .or. (n==N_det_generators)) then
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if ((time - time1 > 1.d0) .or. (n==N_det_generators)) then
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time1 = time
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time1 = time
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print '(I10, X, F12.6, X, G10.3, X, F10.6, X, G10.3, X, F10.6, X, G10.3, X, F10.1)', c, &
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pt2_data % pt2(pt2_stoch_istate) +E, &
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value1 = pt2_data % pt2(pt2_stoch_istate) + E
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pt2_data_err % pt2(pt2_stoch_istate), &
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error1 = pt2_data_err % pt2(pt2_stoch_istate)
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pt2_data % variance(pt2_stoch_istate), &
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value2 = pt2_data % pt2(pt2_stoch_istate)
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pt2_data_err % variance(pt2_stoch_istate), &
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error2 = pt2_data_err % pt2(pt2_stoch_istate)
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pt2_data % overlap(pt2_stoch_istate,pt2_stoch_istate), &
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value3 = pt2_data % variance(pt2_stoch_istate)
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pt2_data_err % overlap(pt2_stoch_istate,pt2_stoch_istate), &
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error3 = pt2_data_err % variance(pt2_stoch_istate)
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time-time0
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value4 = pt2_data % overlap(pt2_stoch_istate,pt2_stoch_istate)
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error4 = pt2_data_err % overlap(pt2_stoch_istate,pt2_stoch_istate)
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! Max size of the values (FX.Y) with X=size
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size1 = 15
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size2 = 12
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size3 = 12
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size4 = 12
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! To generate the format: number(error)
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call format_w_error(value1,error1,size1,8,format_value1,str_error1)
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call format_w_error(value2,error2,size2,8,format_value2,str_error2)
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call format_w_error(value3,error3,size3,8,format_value3,str_error3)
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call format_w_error(value4,error4,size4,8,format_value4,str_error4)
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! value > string with the right format
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write(str_value1,'('//format_value1//')') value1
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write(str_value2,'('//format_value2//')') value2
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write(str_value3,'('//format_value3//')') value3
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write(str_value4,'('//format_value4//')') value4
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! Convergence criterion
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conv_crit = dabs(pt2_data_err % pt2(pt2_stoch_istate)) / &
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(1.d-20 + dabs(pt2_data % pt2(pt2_stoch_istate)) )
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write(str_conv,'(G10.3)') conv_crit
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write(*,'(I10,X,X,A20,X,A16,X,A16,X,A16,X,A12,X,F10.1)') c,&
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adjustl(adjustr(str_value1)//'('//str_error1(1:1)//')'),&
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adjustl(adjustr(str_value2)//'('//str_error2(1:1)//')'),&
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adjustl(adjustr(str_value3)//'('//str_error3(1:1)//')'),&
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adjustl(adjustr(str_value4)//'('//str_error4(1:1)//')'),&
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adjustl(str_conv),&
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time-time0
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! Old print
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!print '(I10, X, F12.6, X, G10.3, X, F10.6, X, G10.3, X, F10.6, X, G10.3, X, F10.1,1pE16.6,1pE16.6)', c, &
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! pt2_data % pt2(pt2_stoch_istate) +E, &
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! pt2_data_err % pt2(pt2_stoch_istate), &
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! pt2_data % variance(pt2_stoch_istate), &
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! pt2_data_err % variance(pt2_stoch_istate), &
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! pt2_data % overlap(pt2_stoch_istate,pt2_stoch_istate), &
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! pt2_data_err % overlap(pt2_stoch_istate,pt2_stoch_istate), &
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! time-time0, &
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! pt2_data % pt2(pt2_stoch_istate), &
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! dabs(pt2_data_err % pt2(pt2_stoch_istate)) / &
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! (1.d-20 + dabs(pt2_data % pt2(pt2_stoch_istate)) )
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if (stop_now .or. ( &
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if (stop_now .or. ( &
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(do_exit .and. (dabs(pt2_data_err % pt2(pt2_stoch_istate)) / &
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(do_exit .and. (dabs(pt2_data_err % pt2(pt2_stoch_istate)) / &
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(1.d-20 + dabs(pt2_data % pt2(pt2_stoch_istate)) ) <= relative_error))) ) then
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(1.d-20 + dabs(pt2_data % pt2(pt2_stoch_istate)) ) <= relative_error))) ) then
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71
src/utils/format_w_error.irp.f
Normal file
71
src/utils/format_w_error.irp.f
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@ -0,0 +1,71 @@
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subroutine format_w_error(value,error,size_nb,max_nb_digits,format_value,str_error)
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implicit none
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BEGIN_DOC
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! Format for double precision, value(error)
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END_DOC
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! in
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! | value | double precision | value... |
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! | error | double precision | error... |
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! | size_nb | integer | X in FX.Y |
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! | max_nb_digits | integer | Max Y in FX.Y |
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! out
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! | format_value | character | string FX.Y for the format |
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! | str_error | character | string of the error |
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! internal
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! | str_size | character | size in string format |
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! | nb_digits | integer | number of digits Y in FX.Y depending of the error |
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! | str_nb_digits | character | nb_digits in string format |
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! | str_exp | character | string of the value in exponential format |
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! in
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double precision, intent(in) :: error, value
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integer, intent(in) :: size_nb, max_nb_digits
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! out
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character(len=20), intent(out) :: str_error, format_value
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! internal
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character(len=20) :: str_size, str_nb_digits, str_exp
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integer :: nb_digits
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! max_nb_digit: Y max
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! size_nb = Size of the double: X (FX.Y)
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write(str_size,'(I3)') size_nb
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! Error
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write(str_exp,'(1pE20.0)') error
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str_error = trim(adjustl(str_exp))
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! Number of digit: Y (FX.Y) from the exponent
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str_nb_digits = str_exp(19:20)
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read(str_nb_digits,*) nb_digits
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! If the error is 0d0
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if (error <= 1d-16) then
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write(str_nb_digits,*) max_nb_digits
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endif
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! If the error is too small
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if (nb_digits > max_nb_digits) then
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write(str_nb_digits,*) max_nb_digits
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str_error(1:1) = '0'
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endif
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! If the error is too big (>= 0.5)
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if (error >= 0.5d0) then
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str_nb_digits = '1'
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str_error(1:1) = '*'
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endif
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! FX.Y,A1,A1,A1 for value(str_error)
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!string = 'F'//trim(adjustl(str_size))//'.'//trim(adjustl(str_nb_digits))//',A1,A1,A1'
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! FX.Y just for the value
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format_value = 'F'//trim(adjustl(str_size))//'.'//trim(adjustl(str_nb_digits))
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end
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