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quantum_package
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checkpoints were triggered at wrong time

This commit is contained in:
Yann Garniron 2017-11-07 15:04:12 +01:00
parent db5d329062
commit 159b4ce498
1 changed files with 14 additions and 4 deletions
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18
plugins/mrcepa0/mrcc_stoch_routines.irp.f
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@ -218,10 +218,11 @@ subroutine mrcc_collector(E, relative_error, delta, delta_s2, mrcc)
if(time - timeLast > 1d0 .or. more /= 1) then
timeLast = time
cur_cp = N_cp
if(.not. actually_computed(1)) cycle pullLoop
if(.not. actually_computed(mrcc_jobs(1))) cycle pullLoop
do i=2,N_det_generators
if(.not. actually_computed(i)) then
if(.not. actually_computed(mrcc_jobs(i))) then
print *, "first not comp", i
cur_cp = done_cp_at(i-1)
exit
end if
@ -249,7 +250,8 @@ subroutine mrcc_collector(E, relative_error, delta, delta_s2, mrcc)
E0 = E0 + mrcc_detail(1, first_det_of_teeth(cp_first_tooth(cur_cp))) * (1d0-fractage(cp_first_tooth(cur_cp)))
end if
call wall_time(time)
if ((dabs(eqt) < relative_error*0d0 .and. cps_N(cur_cp) >= 30) .or. total_computed >= N_det_generators) then
!if ((dabs(eqt) < relative_error*0d0 .and. cps_N(cur_cp) >= 30) .or. total_computed == N_det_generators) then
if(cur_cp > 10) then
! Termination
!print '(G10.3, 2X, F16.7, 2X, G16.3, 2X, F16.4, A20)', Nabove(tooth), avg+E, eqt, time-time0, ''
print *, "GREPME", cur_cp, E+E0+avg, eqt, time-time0, total_computed
@ -331,8 +333,11 @@ END_PROVIDER
logical, allocatable :: computed(:)
integer :: i, j, last_full, dets(comb_teeth)
integer :: k, l, cur_cp, under_det(comb_teeth+1)
integer, allocatable :: iorder(:), first_cp(:)
allocate(iorder(N_det_generators), first_cp(N_cps_max+1))
allocate(computed(N_det_generators))
first_cp = 1
cps = 0d0
cur_cp = 1
done_cp_at = 0
@ -354,6 +359,7 @@ END_PROVIDER
if(N_mrcc_jobs / gen_per_cp > (cur_cp-1) .or. N_mrcc_jobs == N_det_generators) then
!if(mod(i, comb_per_cp) == 0 .or. N_mrcc_jobs == N_det_generators) then
first_cp(cur_cp+1) = N_mrcc_jobs
done_cp_at(N_mrcc_jobs) = cur_cp
cps_N(cur_cp) = dfloat(i)
if(N_mrcc_jobs /= N_det_generators) then
@ -407,6 +413,10 @@ END_PROVIDER
cps(:, N_cp) = 0d0
cp_first_tooth(N_cp) = comb_teeth+1
iorder = -1132154665
do i=1,N_cp-1
call isort(mrcc_jobs(first_cp(i)+1:first_cp(i+1)),iorder,first_cp(i+1)-first_cp(i))
end do
! end subroutine
END_PROVIDER