mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-13 17:43:55 +01:00
teeth filling
This commit is contained in:
Yann GARNIRON
parent
9d754cdaee
commit
042024f424
@ -56,12 +56,6 @@ subroutine selection_slave_inproc(i)
|
||||
call run_selection_slave(1,i,ci_electronic_energy)
|
||||
end
|
||||
|
||||
subroutine pt2_slave_inproc(i)
|
||||
implicit none
|
||||
integer, intent(in) :: i
|
||||
|
||||
call run_pt2_slave(1,i,ci_electronic_energy)
|
||||
end
|
||||
|
||||
subroutine selection_collector(b, pt2)
|
||||
use f77_zmq
|
||||
|
||||
@ -1,3 +1,10 @@
|
||||
|
||||
BEGIN_PROVIDER [ integer, fragment_count ]
|
||||
&BEGIN_PROVIDER [ integer, fragment_first ]
|
||||
fragment_count = 8
|
||||
fragment_first = 4
|
||||
END_PROVIDER
|
||||
|
||||
subroutine ZMQ_pt2(pt2,relative_error)
|
||||
use f77_zmq
|
||||
use selection_types
|
||||
@ -54,13 +61,13 @@ subroutine ZMQ_pt2(pt2,relative_error)
|
||||
generator_per_task = 1
|
||||
do i=1,tbc(0)
|
||||
i_generator_end = min(i+generator_per_task-1, tbc(0))
|
||||
if(tbc(i) > 10) then
|
||||
if(tbc(i) > fragment_first) then
|
||||
integer :: zero
|
||||
zero = 0
|
||||
write(task,*) (i_generator_end-i+1), zero, tbc(i:i_generator_end)
|
||||
call add_task_to_taskserver(zmq_to_qp_run_socket,task)
|
||||
else
|
||||
do j=1,8
|
||||
do j=1,fragment_count
|
||||
write(task,*) (i_generator_end-i+1), j, tbc(i:i_generator_end)
|
||||
call add_task_to_taskserver(zmq_to_qp_run_socket,task)
|
||||
end do
|
||||
@ -161,7 +168,7 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su
|
||||
actually_computed = computed
|
||||
|
||||
parts_to_get(:) = 1
|
||||
parts_to_get(1:10) = 8
|
||||
if(fragment_first > 0) parts_to_get(1:fragment_first) = fragment_count
|
||||
|
||||
do i=1,tbc(0)
|
||||
actually_computed(tbc(i)) = .false.
|
||||
@ -173,16 +180,17 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su
|
||||
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
||||
zmq_socket_pull = new_zmq_pull_socket()
|
||||
allocate(val(b%N), det(N_int, 2, b%N), task_id(N_det), index(N_det))
|
||||
done = 0
|
||||
more = 1
|
||||
time0 = omp_get_wtime()
|
||||
timeLast = time0
|
||||
|
||||
print *, 'N_deterministic = ', first_det_of_teeth(1)-1
|
||||
pullLoop : do while (more == 1)
|
||||
call pull_pt2_results(zmq_socket_pull, Nindex, index, pt2_mwen, task_id, ntask)
|
||||
do i=1,Nindex
|
||||
pt2_detail(:, index(i)) += pt2_mwen(:,i)
|
||||
parts_to_get(index(i)) -= 1
|
||||
!print *, index(1)
|
||||
if(parts_to_get(index(i)) < 0) then
|
||||
stop "PARTS ??"
|
||||
end if
|
||||
@ -195,7 +203,6 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su
|
||||
endif
|
||||
call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id(i),more)
|
||||
end do
|
||||
done += ntask
|
||||
|
||||
time = omp_get_wtime()
|
||||
|
||||
@ -208,13 +215,17 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su
|
||||
end if
|
||||
end do
|
||||
|
||||
|
||||
double precision :: E0, avg, eqt, prop
|
||||
call do_carlo(tbc, Ncomb+1-firstTBDcomb, comb(firstTBDcomb), pt2_detail, actually_computed, sumabove, sum2above, Nabove)
|
||||
firstTBDcomb = Nabove(1) - orgTBDcomb + 1
|
||||
if(Nabove(1) < 2.0) cycle
|
||||
call get_first_tooth(actually_computed, tooth)
|
||||
|
||||
|
||||
done = 0
|
||||
do i=first_det_of_teeth(tooth), first_det_of_teeth(tooth+1)-1
|
||||
if(actually_computed(i)) done = done + 1
|
||||
end do
|
||||
|
||||
E0 = sum(pt2_detail(1,:first_det_of_teeth(tooth)-1))
|
||||
prop = ((1d0 - dfloat(comb_teeth - tooth + 1) * comb_step) - cweight(first_det_of_teeth(tooth)-1))
|
||||
prop = prop / weight(first_det_of_teeth(tooth))
|
||||
@ -222,7 +233,7 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su
|
||||
avg = E0 + (sumabove(tooth) / Nabove(tooth))
|
||||
eqt = sqrt(1d0 / (Nabove(tooth)-1) * abs(sum2above(tooth) / Nabove(tooth) - (sumabove(tooth)/Nabove(tooth))**2))
|
||||
time = omp_get_wtime()
|
||||
print "(A, 5(E15.7))", "PT2stoch ", time - time0, avg, eqt, Nabove(tooth)
|
||||
print "(A, 4(E15.7), 4(I9))", "PT2stoch ", time - time0, avg, eqt, Nabove(tooth), tooth, first_det_of_teeth(tooth)-1, done, first_det_of_teeth(tooth+1)-first_det_of_teeth(tooth)
|
||||
if (dabs(eqt/avg) < relative_error) then
|
||||
relative_error = 0.d0
|
||||
pt2(1) = avg
|
||||
@ -288,6 +299,28 @@ subroutine get_first_tooth(computed, first_teeth)
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine get_last_full_tooth(computed, last_tooth)
|
||||
implicit none
|
||||
logical, intent(in) :: computed(N_det_generators)
|
||||
integer, intent(out) :: last_tooth
|
||||
integer :: i, j, missing
|
||||
|
||||
last_tooth = 0
|
||||
combLoop : do i=comb_teeth-1, 1, -1
|
||||
missing = 1
|
||||
do j=first_det_of_teeth(i), first_det_of_teeth(i+1)-1
|
||||
if(not(computed(j))) then
|
||||
missing -= 1
|
||||
if(missing < 0) cycle combLoop
|
||||
end if
|
||||
end do
|
||||
last_tooth = i
|
||||
exit
|
||||
end do combLoop
|
||||
end subroutine
|
||||
|
||||
|
||||
|
||||
subroutine get_carlo_workbatch(maxWorkload, computed, comb, Ncomb, tbc)
|
||||
implicit none
|
||||
double precision, intent(in) :: maxWorkload
|
||||
@ -295,9 +328,9 @@ subroutine get_carlo_workbatch(maxWorkload, computed, comb, Ncomb, tbc)
|
||||
integer, intent(inout) :: tbc(0:N_det_generators)
|
||||
integer, intent(out) :: Ncomb
|
||||
logical, intent(inout) :: computed(N_det_generators)
|
||||
integer :: i, dets(comb_teeth)
|
||||
integer :: i, j, last_full, dets(comb_teeth)
|
||||
double precision :: myWorkload
|
||||
|
||||
|
||||
myWorkload = 0d0
|
||||
|
||||
do i=1,size(comb)
|
||||
@ -305,9 +338,22 @@ subroutine get_carlo_workbatch(maxWorkload, computed, comb, Ncomb, tbc)
|
||||
comb(i) = comb(i) * comb_step
|
||||
call add_comb(comb(i), computed, tbc, myWorkload)
|
||||
Ncomb = i
|
||||
|
||||
call get_last_full_tooth(computed, last_full)
|
||||
if(Ncomb >= 30 .and. last_full /= 0) then
|
||||
do j=1,first_det_of_teeth(last_full+1)-1
|
||||
if(not(computed(j))) then
|
||||
tbc(0) += 1
|
||||
tbc(tbc(0)) = j
|
||||
computed(j) = .true.
|
||||
myWorkload += comb_workload(j)
|
||||
print *, "filled ", j, "to reach tooth", last_full, "ending at", first_det_of_teeth(last_full+1)
|
||||
end if
|
||||
end do
|
||||
end if
|
||||
|
||||
if(myWorkload > maxWorkload .and. i >= 100) exit
|
||||
end do
|
||||
|
||||
end subroutine
|
||||
|
||||
|
||||
|
||||
@ -346,7 +346,7 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
|
||||
|
||||
|
||||
|
||||
if(subset == 0 .or. mod(maskInd, 8) == (subset-1)) then
|
||||
if(subset == 0 .or. mod(maskInd, fragment_count) == (subset-1)) then
|
||||
|
||||
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user