diff --git a/plugins/Full_CI_ZMQ/fci_zmq.irp.f b/plugins/Full_CI_ZMQ/fci_zmq.irp.f index 676b4b0d..842d5d6b 100644 --- a/plugins/Full_CI_ZMQ/fci_zmq.irp.f +++ b/plugins/Full_CI_ZMQ/fci_zmq.irp.f @@ -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