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Update print in PT2

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This commit is contained in:
Anthony Scemama 2023-02-08 14:44:49 +01:00
parent 669e91c0da
commit f2724461cd
5 changed files with 154 additions and 19 deletions
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83
src/cipsi/pt2_stoch_routines.irp.f
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@ -131,7 +131,7 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp psi_det_sorted
PROVIDE psi_det_hii selection_weight pseudo_sym
PROVIDE list_act list_inact list_core list_virt list_del seniority_max
PROVIDE n_act_orb n_inact_orb n_core_orb n_virt_orb n_del_orb seniority_max
PROVIDE excitation_beta_max excitation_alpha_max excitation_max
if (h0_type == 'CFG') then
@ -290,9 +290,9 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
call set_multiple_levels_omp(.False.)
print '(A)', '========== ======================= ===================== ===================== ==========='
print '(A)', ' Samples Energy Variance Norm^2 Seconds'
print '(A)', '========== ======================= ===================== ===================== ==========='
print '(A)', '========== ==================== ================ ================ ================ ============= ==========='
print '(A)', ' Samples Energy PT2 Variance Norm^2 Convergence Seconds'
print '(A)', '========== ==================== ================ ================ ================ ============= ==========='
PROVIDE global_selection_buffer
@ -316,7 +316,8 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'pt2')
call set_multiple_levels_omp(.True.)
print '(A)', '========== ======================= ===================== ===================== ==========='
print '(A)', '========== ==================== ================ ================ ================ ============= ==========='
do k=1,N_states
pt2_overlap(pt2_stoch_istate,k) = pt2_data % overlap(k,pt2_stoch_istate)
@ -414,6 +415,17 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, pt2_data_
double precision :: rss
double precision, external :: memory_of_double, memory_of_int
character(len=20) :: format_str1, str_error1, format_str2, str_error2
character(len=20) :: format_str3, str_error3, format_str4, str_error4
character(len=20) :: format_value1, format_value2, format_value3, format_value4
character(len=20) :: str_value1, str_value2, str_value3, str_value4
character(len=20) :: str_conv
double precision :: value1, value2, value3, value4
double precision :: error1, error2, error3, error4
integer :: size1,size2,size3,size4
double precision :: conv_crit
sending =.False.
rss = memory_of_int(pt2_n_tasks_max*2+N_det_generators*2)
@ -537,14 +549,60 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, pt2_data_
if ((time - time1 > 1.d0) .or. (n==N_det_generators)) then
time1 = time
print '(I10, X, F12.6, X, G10.3, X, F10.6, X, G10.3, X, F10.6, X, G10.3, X, F10.1)', c, &
pt2_data % pt2(pt2_stoch_istate) +E, &
pt2_data_err % pt2(pt2_stoch_istate), &
pt2_data % variance(pt2_stoch_istate), &
pt2_data_err % variance(pt2_stoch_istate), &
pt2_data % overlap(pt2_stoch_istate,pt2_stoch_istate), &
pt2_data_err % overlap(pt2_stoch_istate,pt2_stoch_istate), &
value1 = pt2_data % pt2(pt2_stoch_istate) + E
error1 = pt2_data_err % pt2(pt2_stoch_istate)
value2 = pt2_data % pt2(pt2_stoch_istate)
error2 = pt2_data_err % pt2(pt2_stoch_istate)
value3 = pt2_data % variance(pt2_stoch_istate)
error3 = pt2_data_err % variance(pt2_stoch_istate)
value4 = pt2_data % overlap(pt2_stoch_istate,pt2_stoch_istate)
error4 = pt2_data_err % overlap(pt2_stoch_istate,pt2_stoch_istate)
! Max size of the values (FX.Y) with X=size
size1 = 15
size2 = 12
size3 = 12
size4 = 12
! To generate the format: number(error)
call format_w_error(value1,error1,size1,8,format_value1,str_error1)
call format_w_error(value2,error2,size2,8,format_value2,str_error2)
call format_w_error(value3,error3,size3,8,format_value3,str_error3)
call format_w_error(value4,error4,size4,8,format_value4,str_error4)
! value > string with the right format
write(str_value1,'('//format_value1//')') value1
write(str_value2,'('//format_value2//')') value2
write(str_value3,'('//format_value3//')') value3
write(str_value4,'('//format_value4//')') value4
! Convergence criterion
conv_crit = dabs(pt2_data_err % pt2(pt2_stoch_istate)) / &
(1.d-20 + dabs(pt2_data % pt2(pt2_stoch_istate)) )
write(str_conv,'(G10.3)') conv_crit
write(*,'(I10,X,X,A20,X,A16,X,A16,X,A16,X,A12,X,F10.1)') c,&
adjustl(adjustr(str_value1)//'('//str_error1(1:1)//')'),&
adjustl(adjustr(str_value2)//'('//str_error2(1:1)//')'),&
adjustl(adjustr(str_value3)//'('//str_error3(1:1)//')'),&
adjustl(adjustr(str_value4)//'('//str_error4(1:1)//')'),&
adjustl(str_conv),&
time-time0
! Old print
!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, &
! pt2_data % pt2(pt2_stoch_istate) +E, &
! pt2_data_err % pt2(pt2_stoch_istate), &
! pt2_data % variance(pt2_stoch_istate), &
! pt2_data_err % variance(pt2_stoch_istate), &
! pt2_data % overlap(pt2_stoch_istate,pt2_stoch_istate), &
! pt2_data_err % overlap(pt2_stoch_istate,pt2_stoch_istate), &
! time-time0, &
! pt2_data % pt2(pt2_stoch_istate), &
! dabs(pt2_data_err % pt2(pt2_stoch_istate)) / &
! (1.d-20 + dabs(pt2_data % pt2(pt2_stoch_istate)) )
if (stop_now .or. ( &
(do_exit .and. (dabs(pt2_data_err % pt2(pt2_stoch_istate)) / &
(1.d-20 + dabs(pt2_data % pt2(pt2_stoch_istate)) ) <= relative_error))) ) then
@ -844,6 +902,7 @@ END_PROVIDER
if (tooth_width == 0.d0) then
tooth_width = max(1.d-15,sum(tilde_w(pt2_n_0(t):pt2_n_0(t+1))))
endif
ASSERT(tooth_width > 0.d0)
do i=pt2_n_0(t)+1, pt2_n_0(t+1)
pt2_w(i) = tilde_w(i) * pt2_W_T / tooth_width
end do

10
src/cipsi/run_pt2_slave.irp.f
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@ -83,6 +83,7 @@ subroutine run_pt2_slave_small(thread,iproc,energy)
buffer_ready = .False.
n_tasks = 1
! sending = .False.
done = .False.
do while (.not.done)
@ -116,13 +117,14 @@ subroutine run_pt2_slave_small(thread,iproc,energy)
do k=1,n_tasks
call pt2_alloc(pt2_data(k),N_states)
b%cur = 0
! double precision :: time2
! call wall_time(time2)
!double precision :: time2
!call wall_time(time2)
call select_connected(i_generator(k),energy,pt2_data(k),b,subset(k),pt2_F(i_generator(k)))
! call wall_time(time1)
! print *, i_generator(1), time1-time2, n_tasks, pt2_F(i_generator(1))
!call wall_time(time1)
!print *, i_generator(1), time1-time2, n_tasks, pt2_F(i_generator(1))
enddo
call wall_time(time1)
!print *, '-->', i_generator(1), time1-time0, n_tasks
integer, external :: tasks_done_to_taskserver
if (tasks_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id,n_tasks) == -1) then

5
src/cipsi/selection.irp.f
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@ -571,7 +571,6 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
double precision, external :: diag_H_mat_elem_fock
double precision :: E_shift
double precision :: s_weight(N_states,N_states)
logical, external :: is_in_wavefunction
PROVIDE dominant_dets_of_cfgs N_dominant_dets_of_cfgs
do jstate=1,N_states
do istate=1,N_states
@ -751,7 +750,10 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
if (delta_E < 0.d0) then
tmp = -tmp
endif
!e_pert(istate) = alpha_h_psi * alpha_h_psi / (E0(istate) - Hii)
e_pert(istate) = 0.5d0 * (tmp - delta_E)
if (dabs(alpha_h_psi) > 1.d-4) then
coef(istate) = e_pert(istate) / alpha_h_psi
else
@ -864,6 +866,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
!!!BEGIN_DEBUG
! ! To check if the pt2 is taking determinants already in the wf
! if (is_in_wavefunction(det(N_int,1),N_int)) then
! logical, external :: is_in_wavefunction
! print*, 'A determinant contributing to the pt2 is already in'
! print*, 'the wave function:'
! call print_det(det(N_int,1),N_int)

2
src/cipsi/slave_cipsi.irp.f
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@ -311,7 +311,7 @@ subroutine run_slave_main
if (mpi_master) then
print *, 'Running PT2'
endif
!$OMP PARALLEL PRIVATE(i) NUM_THREADS(nproc_target)
!$OMP PARALLEL PRIVATE(i) NUM_THREADS(nproc_target+1)
i = omp_get_thread_num()
call run_pt2_slave(0,i,pt2_e0_denominator)
!$OMP END PARALLEL

71
src/utils/format_w_error.irp.f Normal file
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@ -0,0 +1,71 @@
subroutine format_w_error(value,error,size_nb,max_nb_digits,format_value,str_error)
implicit none
BEGIN_DOC
! Format for double precision, value(error)
END_DOC
! in
! | value | double precision | value... |
! | error | double precision | error... |
! | size_nb | integer | X in FX.Y |
! | max_nb_digits | integer | Max Y in FX.Y |
! out
! | format_value | character | string FX.Y for the format |
! | str_error | character | string of the error |
! internal
! | str_size | character | size in string format |
! | nb_digits | integer | number of digits Y in FX.Y depending of the error |
! | str_nb_digits | character | nb_digits in string format |
! | str_exp | character | string of the value in exponential format |
! in
double precision, intent(in) :: error, value
integer, intent(in) :: size_nb, max_nb_digits
! out
character(len=20), intent(out) :: str_error, format_value
! internal
character(len=20) :: str_size, str_nb_digits, str_exp
integer :: nb_digits
! max_nb_digit: Y max
! size_nb = Size of the double: X (FX.Y)
write(str_size,'(I3)') size_nb
! Error
write(str_exp,'(1pE20.0)') error
str_error = trim(adjustl(str_exp))
! Number of digit: Y (FX.Y) from the exponent
str_nb_digits = str_exp(19:20)
read(str_nb_digits,*) nb_digits
! If the error is 0d0
if (error <= 1d-16) then
write(str_nb_digits,*) max_nb_digits
endif
! If the error is too small
if (nb_digits > max_nb_digits) then
write(str_nb_digits,*) max_nb_digits
str_error(1:1) = '0'
endif
! If the error is too big (>= 0.5)
if (error >= 0.5d0) then
str_nb_digits = '1'
str_error(1:1) = '*'
endif
! FX.Y,A1,A1,A1 for value(str_error)
!string = 'F'//trim(adjustl(str_size))//'.'//trim(adjustl(str_nb_digits))//',A1,A1,A1'
! FX.Y just for the value
format_value = 'F'//trim(adjustl(str_size))//'.'//trim(adjustl(str_nb_digits))
end