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