mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-29 08:24:51 +02:00
bias at long runtime
This commit is contained in:
Yann Garniron
parent
e1d014aa41
commit
d1e52144d3
|
|
@ -204,34 +204,46 @@ subroutine ZMQ_pt2(pt2)
|
|||
integer :: tbc(0:N_det_generators)
|
||||
integer :: i, Ncomb, generator_per_task, i_generator_end
|
||||
integer, external :: pt2_find
|
||||
|
||||
double precision :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth)
|
||||
double precision, external :: omp_get_wtime
|
||||
double precision :: time0, time
|
||||
|
||||
|
||||
provide nproc
|
||||
|
||||
call new_parallel_job(zmq_to_qp_run_socket,"pt2")
|
||||
call zmq_put_psi(zmq_to_qp_run_socket,1,ci_electronic_energy,size(ci_electronic_energy))
|
||||
call zmq_set_running(zmq_to_qp_run_socket)
|
||||
call create_selection_buffer(1, 1*2, b)
|
||||
|
||||
|
||||
call random_seed()
|
||||
|
||||
|
||||
computed = .false.
|
||||
tbc(0) = first_det_of_comb - 1
|
||||
do i=1, tbc(0)
|
||||
tbc(i) = i
|
||||
computed(i) = .true.
|
||||
end do
|
||||
print *, "detererminist initial ", tbc(0)+1
|
||||
!LOOP?
|
||||
pt2_detail = 0d0
|
||||
|
||||
time0 = omp_get_wtime()
|
||||
print *, "grep - time - avg - err - n_combs"
|
||||
do while(.true.)
|
||||
|
||||
call new_parallel_job(zmq_to_qp_run_socket,"pt2")
|
||||
call zmq_put_psi(zmq_to_qp_run_socket,1,ci_electronic_energy,size(ci_electronic_energy))
|
||||
call zmq_set_running(zmq_to_qp_run_socket)
|
||||
call create_selection_buffer(1, 1*2, b)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
call get_carlo_workbatch(1d-3, computed, comb, Ncomb, tbc)
|
||||
generator_per_task = tbc(0)/1000 + 1
|
||||
print *, "TASK", tbc(0), tbc(1:tbc(0))
|
||||
do i=1,tbc(0),generator_per_task
|
||||
i_generator_end = min(i+generator_per_task-1, tbc(0))
|
||||
!print *, "TASK", (i_generator_end-i+1), tbc(i:i_generator_end)
|
||||
write(task,*) (i_generator_end-i+1), tbc(i:i_generator_end)
|
||||
call add_task_to_taskserver(zmq_to_qp_run_socket,task)
|
||||
end do
|
||||
pt2_detail = 0d0
|
||||
|
||||
!$OMP PARALLEL DEFAULT(shared) SHARED(b, pt2) PRIVATE(i) NUM_THREADS(nproc+1)
|
||||
i = omp_get_thread_num()
|
||||
|
|
@ -243,17 +255,37 @@ subroutine ZMQ_pt2(pt2)
|
|||
!$OMP END PARALLEL
|
||||
call end_parallel_job(zmq_to_qp_run_socket, 'pt2')
|
||||
double precision :: E0, avg, eqt
|
||||
double precision :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth)
|
||||
call do_carlo(tbc, Ncomb, comb, pt2_detail, sumabove, sum2above, Nabove)
|
||||
tbc(0) = 0
|
||||
!END LOOP?
|
||||
integer :: tooth
|
||||
!-8.091550677158776E-003
|
||||
call get_first_tooth(computed, tooth)
|
||||
E0 = sum(pt2_detail(1,:first_det_of_teeth(tooth)-1))
|
||||
avg = E0 + (sumabove(tooth) / Nabove(tooth))
|
||||
eqt = sqrt(1d0 / (Nabove(tooth)-1) * abs(sum2above(tooth) / Nabove(tooth) - (sumabove(tooth)/Nabove(tooth))**2))
|
||||
print *, "PT2 ", avg, "+/-", eqt
|
||||
print *, "TOOTH ", tooth
|
||||
|
||||
!!! ASSERT
|
||||
do i=1,first_det_of_teeth(tooth)-1
|
||||
if(not(computed(i))) stop "deter non calc"
|
||||
end do
|
||||
logical :: ok
|
||||
ok = .false.
|
||||
do i=first_det_of_teeth(tooth), first_det_of_teeth(tooth+1)-1
|
||||
if(not(computed(i))) ok = .true.
|
||||
end do
|
||||
if(not(ok)) stop "not OK..."
|
||||
!!!!!
|
||||
|
||||
if(Nabove(tooth) >= 30) then
|
||||
E0 = sum(pt2_detail(1,:first_det_of_teeth(tooth)-1))
|
||||
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)
|
||||
else
|
||||
print *, Nabove(tooth), "< 30 combs"
|
||||
end if
|
||||
tbc(0) = 0
|
||||
end do
|
||||
|
||||
pt2 = 0d0
|
||||
end subroutine
|
||||
|
||||
|
|
@ -271,7 +303,7 @@ subroutine do_carlo(tbc, Ncomb, comb, pt2_detail, sumabove, sum2above, Nabove)
|
|||
myVal = 0d0
|
||||
myVal2 = 0d0
|
||||
do j=comb_teeth,1,-1
|
||||
if(pt2_detail(1, dets(j)) == -1d0) print *, "uncalculatedidified", dets(j), pt2_detail(1, dets(j)-1:dets(j)+1)
|
||||
!if(pt2_detail(1, dets(j)) == -1d0) print *, "uncalculatedidified", dets(j), pt2_detail(1, dets(j)-1:dets(j)+1)
|
||||
myVal += pt2_detail(1, dets(j)) / weight(dets(j)) * comb_step
|
||||
sumabove(j) += myVal
|
||||
sum2above(j) += myVal**2
|
||||
|
|
@ -354,7 +386,7 @@ subroutine pt2_collector(b, pt2_detail)
|
|||
|
||||
|
||||
type(selection_buffer), intent(inout) :: b
|
||||
double precision, intent(out) :: pt2_detail(N_states, N_det)
|
||||
double precision, intent(inout) :: pt2_detail(N_states, N_det)
|
||||
double precision :: pt2_mwen(N_states, N_det)
|
||||
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
|
||||
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
||||
|
|
@ -375,7 +407,7 @@ subroutine pt2_collector(b, pt2_detail)
|
|||
allocate(val(b%N), det(N_int, 2, b%N), task_id(N_det), index(N_det))
|
||||
done = 0
|
||||
more = 1
|
||||
pt2_detail = -1d0
|
||||
!pt2_detail = 0d0
|
||||
call CPU_TIME(time0)
|
||||
do while (more == 1)
|
||||
call pull_pt2_results(zmq_socket_pull, Nindex, index, pt2_mwen, task_id, ntask)
|
||||
|
|
@ -483,7 +515,7 @@ end function
|
|||
|
||||
BEGIN_PROVIDER [ integer, comb_teeth ]
|
||||
implicit none
|
||||
comb_teeth = 10
|
||||
comb_teeth = 20
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
|
@ -503,13 +535,14 @@ subroutine get_first_tooth(computed, first_teeth)
|
|||
end do
|
||||
|
||||
do i=comb_teeth, 1, -1
|
||||
if(first_det_of_teeth(i) < first_teeth) then
|
||||
if(first_det_of_teeth(i) <= first_teeth) then
|
||||
first_teeth = i
|
||||
exit
|
||||
end if
|
||||
end do
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine get_carlo_workbatch(maxWorkload, computed, comb, Ncomb, tbc)
|
||||
implicit none
|
||||
double precision, intent(in) :: maxWorkload
|
||||
|
|
@ -574,7 +607,7 @@ end subroutine
|
|||
&BEGIN_PROVIDER [ double precision, cweight, (N_det_generators) ]
|
||||
&BEGIN_PROVIDER [ double precision, comb_workload, (N_det_generators) ]
|
||||
&BEGIN_PROVIDER [ double precision, comb_step ]
|
||||
&BEGIN_PROVIDER [ integer, first_det_of_teeth, (comb_teeth) ]
|
||||
&BEGIN_PROVIDER [ integer, first_det_of_teeth, (comb_teeth+1) ]
|
||||
&BEGIN_PROVIDER [ integer, first_det_of_comb ]
|
||||
implicit none
|
||||
integer :: i
|
||||
|
|
@ -597,7 +630,7 @@ end subroutine
|
|||
|
||||
comb_step = 1d0/dfloat(comb_teeth)
|
||||
do i=1,N_det_generators
|
||||
if(weight(i)/norm_left < comb_step/2d0) then
|
||||
if(weight(i)/norm_left < comb_step/1d1) then
|
||||
first_det_of_comb = i
|
||||
exit
|
||||
end if
|
||||
|
|
@ -611,8 +644,9 @@ end subroutine
|
|||
first_det_of_teeth(i) = pt2_find(stato, cweight)
|
||||
stato -= comb_step
|
||||
end do
|
||||
print *, first_det_of_teeth(1), first_det_of_comb
|
||||
first_det_of_teeth(comb_teeth+1) = N_det_generators + 1
|
||||
if(first_det_of_teeth(1) /= first_det_of_comb) stop "comb provider"
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user