mirror of
https://github.com/LCPQ/quantum_package
synced 2024-07-03 01:45:59 +02:00
Corrected bug in PT2
This commit is contained in:
parent
67fded7d18
commit
edc3cde211
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@ -102,10 +102,10 @@ program fci_zmq
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threshold_selectors = 1.d0
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threshold_generators = 1d0
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E_CI_before(1:N_states) = CI_energy(1:N_states)
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!call ZMQ_selection(0, pt2)! pour non-stochastic
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double precision :: relative_error
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relative_error=1.d-3
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call ZMQ_pt2(pt2,relative_error)
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!call ZMQ_pt2(pt2,relative_error)
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call ZMQ_selection(0, pt2)! pour non-stochastic
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print *, 'Final step'
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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@ -27,16 +27,17 @@ subroutine ZMQ_pt2(pt2,relative_error)
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double precision, external :: omp_get_wtime
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double precision :: time0, time
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allocate(pt2_detail(N_states, N_det_generators), comb(100000), computed(N_det_generators), tbc(0:N_det_generators))
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allocate(pt2_detail(N_states, N_det_generators), comb(10**5), computed(N_det_generators), tbc(0:size_tbc))
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sumabove = 0d0
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sum2above = 0d0
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Nabove = 0d0
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provide nproc
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call random_seed()
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!call random_seed()
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computed = .false.
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tbc(0) = first_det_of_comb - 1
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do i=1, tbc(0)
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tbc(i) = i
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@ -44,19 +45,21 @@ subroutine ZMQ_pt2(pt2,relative_error)
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end do
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pt2_detail = 0d0
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time0 = omp_get_wtime()
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print *, "grep - time - avg - err - n_combs"
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do while(.true.)
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call write_time(6)
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call new_parallel_job(zmq_to_qp_run_socket,"pt2")
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call zmq_put_psi(zmq_to_qp_run_socket,1,pt2_e0_denominator,size(pt2_e0_denominator))
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call zmq_set_running(zmq_to_qp_run_socket)
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call create_selection_buffer(1, 1*2, b)
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! TODO PARAMETER : 1.d-2
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call get_carlo_workbatch(1d-2, computed, comb, Ncomb, tbc)
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Ncomb=size(comb)
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call get_carlo_workbatch(1d0, computed, comb, Ncomb, tbc)
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generator_per_task = 1
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print *, 'Adding tasks...'
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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) > fragment_first) then
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@ -71,6 +74,7 @@ subroutine ZMQ_pt2(pt2,relative_error)
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end do
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end if
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end do
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call write_time(6)
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!$OMP PARALLEL DEFAULT(shared) SHARED(b, pt2, relative_error) PRIVATE(i) NUM_THREADS(nproc+1)
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i = omp_get_thread_num()
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@ -91,7 +95,7 @@ end subroutine
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subroutine do_carlo(tbc, Ncomb, comb, pt2_detail, computed, sumabove, sum2above, Nabove)
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integer, intent(in) :: tbc(0:N_det_generators), Ncomb
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integer, intent(in) :: tbc(0:size_tbc), Ncomb
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logical, intent(in) :: computed(N_det_generators)
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double precision, intent(in) :: comb(Ncomb), pt2_detail(N_states, N_det_generators)
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double precision, intent(inout) :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth)
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@ -101,7 +105,7 @@ subroutine do_carlo(tbc, Ncomb, comb, pt2_detail, computed, sumabove, sum2above,
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mainLoop : do i=1,Ncomb
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call get_comb(comb(i), dets)
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do j=1,comb_teeth
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if(not(computed(dets(j)))) then
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if(.not.(computed(dets(j)))) then
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exit mainLoop
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end if
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end do
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@ -109,7 +113,7 @@ subroutine do_carlo(tbc, Ncomb, comb, pt2_detail, computed, sumabove, sum2above,
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myVal = 0d0
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myVal2 = 0d0
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do j=comb_teeth,1,-1
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myVal += pt2_detail(1, dets(j)) / pt2_weight(dets(j)) * comb_step
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myVal += pt2_detail(1, dets(j)) * pt2_weight_inv(dets(j)) * comb_step
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sumabove(j) += myVal
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sum2above(j) += myVal**2
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Nabove(j) += 1
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@ -136,7 +140,7 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su
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double precision, intent(inout) :: pt2_detail(N_states, N_det_generators)
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double precision, intent(in) :: comb(Ncomb)
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logical, intent(inout) :: computed(N_det_generators)
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integer, intent(in) :: tbc(0:N_det_generators)
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integer, intent(in) :: tbc(0:size_tbc)
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double precision, intent(inout) :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth), relative_error
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double precision, intent(out) :: pt2(N_states)
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@ -164,7 +168,7 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su
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logical, allocatable :: actually_computed(:)
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allocate(actually_computed(N_det_generators), parts_to_get(N_det_generators))
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actually_computed = computed
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actually_computed(:) = computed(:)
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parts_to_get(:) = 1
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if(fragment_first > 0) parts_to_get(1:fragment_first) = fragment_count
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@ -192,7 +196,9 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su
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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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if(parts_to_get(index(i)) < 0) then
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print *, i, index(i), parts_to_get(index(i)), Nindex
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print *, "PARTS ??"
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print *, parts_to_get
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stop "PARTS ??"
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end if
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if(parts_to_get(index(i)) == 0) actually_computed(index(i)) = .true.
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@ -207,10 +213,10 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su
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time = omp_get_wtime()
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if(time - timeLast > 10.0 .or. more /= 1) then
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if(time - timeLast > 1d1 .or. more /= 1) then
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timeLast = time
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do i=1, first_det_of_teeth(1)-1
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if(not(actually_computed(i))) then
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if(.not.(actually_computed(i))) then
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print *, "PT2 : deterministic part not finished"
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cycle pullLoop
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end if
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@ -219,7 +225,7 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su
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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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if(Nabove(1) < 2d0) cycle
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call get_first_tooth(actually_computed, tooth)
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done = 0
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@ -229,7 +235,7 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su
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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) - pt2_cweight(first_det_of_teeth(tooth)-1))
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prop = prop / pt2_weight(first_det_of_teeth(tooth))
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prop = prop * pt2_weight_inv(first_det_of_teeth(tooth))
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E0 += pt2_detail(1,first_det_of_teeth(tooth)) * prop
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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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@ -250,9 +256,10 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su
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end subroutine
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integer function pt2_find(v, w)
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integer function pt2_find(v, w, sze)
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implicit none
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double precision :: v, w(N_det)
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integer, intent(in) :: sze
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double precision, intent(in) :: v, w(sze)
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integer :: i,l,h
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l = 0
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@ -286,7 +293,7 @@ subroutine get_first_tooth(computed, first_teeth)
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first_det = 1
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first_teeth = 1
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do i=first_det_of_comb, N_det_generators
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if(not(computed(i))) then
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if(.not.(computed(i))) then
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first_det = i
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exit
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end if
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@ -309,10 +316,10 @@ subroutine get_last_full_tooth(computed, 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+ (first_det_of_teeth(i+1)-first_det_of_teeth(i))/100
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combLoop : do i=comb_teeth, 1, -1
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missing = 1+ ishft(first_det_of_teeth(i+1)-first_det_of_teeth(i),-7) ! /128
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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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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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@ -323,29 +330,34 @@ subroutine get_last_full_tooth(computed, last_tooth)
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end subroutine
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BEGIN_PROVIDER [ integer, size_tbc ]
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size_tbc = N_det_generators + fragment_count*fragment_first
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END_PROVIDER
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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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double precision, intent(out) :: comb(N_det_generators)
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integer, intent(inout) :: tbc(0:N_det_generators)
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integer, intent(out) :: Ncomb
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double precision, intent(out) :: comb(Ncomb)
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integer, intent(inout) :: tbc(0:size_tbc)
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integer, intent(inout) :: Ncomb
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logical, intent(inout) :: computed(N_det_generators)
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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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call RANDOM_NUMBER(comb)
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do i=1,size(comb)
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call RANDOM_NUMBER(comb(i))
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comb(i) = comb(i) * comb_step
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!DIR$ FORCEINLINE
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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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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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@ -355,25 +367,25 @@ subroutine get_carlo_workbatch(maxWorkload, computed, comb, Ncomb, tbc)
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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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if(myWorkload > maxWorkload) exit
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end do
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end subroutine
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subroutine reorder_tbc(tbc)
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implicit none
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integer, intent(inout) :: tbc(0:N_det_generators)
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integer, intent(inout) :: tbc(0:size_tbc)
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logical, allocatable :: ltbc(:)
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integer :: i, ci
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allocate(ltbc(N_det_generators))
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ltbc = .false.
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allocate(ltbc(size_tbc))
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ltbc(:) = .false.
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do i=1,tbc(0)
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ltbc(tbc(i)) = .true.
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end do
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ci = 0
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do i=1,N_det_generators
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do i=1,size_tbc
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if(ltbc(i)) then
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ci = ci+1
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tbc(ci) = i
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@ -392,7 +404,8 @@ subroutine get_comb(stato, dets)
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curs = 1d0 - stato
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do j = comb_teeth, 1, -1
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dets(j) = pt2_find(curs, pt2_cweight)
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!DIR$ FORCEINLINE
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dets(j) = pt2_find(curs, pt2_cweight,N_det_generators)
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curs -= comb_step
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end do
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end subroutine
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@ -403,13 +416,14 @@ subroutine add_comb(comb, computed, tbc, workload)
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double precision, intent(in) :: comb
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logical, intent(inout) :: computed(N_det_generators)
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double precision, intent(inout) :: workload
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integer, intent(inout) :: tbc(0:N_det_generators)
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integer, intent(inout) :: tbc(0:size_tbc)
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integer :: i, dets(comb_teeth)
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!DIR$ FORCEINLINE
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call get_comb(comb, dets)
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do i = 1, comb_teeth
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if(not(computed(dets(i)))) then
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if(.not.(computed(dets(i)))) then
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tbc(0) += 1
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tbc(tbc(0)) = dets(i)
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workload += comb_workload(dets(i))
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@ -454,11 +468,11 @@ end subroutine
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norm_left -= pt2_weight(i)
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end do
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comb_step = 1d0 / dfloat(comb_teeth) * (1d0 - pt2_cweight(first_det_of_comb-1))
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comb_step = (1d0 - pt2_cweight(first_det_of_comb-1)) * comb_step
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stato = 1d0 - comb_step! + 1d-5
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do i=comb_teeth, 1, -1
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first_det_of_teeth(i) = pt2_find(stato, pt2_cweight)
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first_det_of_teeth(i) = pt2_find(stato, pt2_cweight, N_det_generators)
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stato -= comb_step
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end do
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first_det_of_teeth(comb_teeth+1) = N_det_generators + 1
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@ -470,6 +484,18 @@ end subroutine
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, pt2_weight_inv, (N_det_generators) ]
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implicit none
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BEGIN_DOC
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! Inverse of pt2_weight array
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END_DOC
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integer :: i
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do i=1,N_det_generators
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pt2_weight_inv(i) = 1.d0/pt2_weight(i)
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enddo
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END_PROVIDER
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@ -73,10 +73,11 @@ subroutine map_load_from_disk(filename,map)
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implicit none
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character*(*), intent(in) :: filename
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type(map_type), intent(inout) :: map
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double precision :: x
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type(c_ptr) :: c_pointer(3)
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integer :: fd(3)
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integer*8 :: i,k
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integer :: n_elements
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integer*8 :: i,k, l
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integer :: n_elements, j
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@ -95,7 +96,9 @@ subroutine map_load_from_disk(filename,map)
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call mmap(trim(filename)//'_consolidated_value', (/ map % n_elements /), integral_kind, fd(3), .True., c_pointer(3))
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call c_f_pointer(c_pointer(3),map % consolidated_value, (/ map % n_elements /))
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l = 0_8
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k = 1_8
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x = 0.d0
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do i=0_8, map % map_size
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deallocate(map % map(i) % value)
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deallocate(map % map(i) % key)
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@ -106,9 +109,15 @@ subroutine map_load_from_disk(filename,map)
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k = map % consolidated_idx (i+2)
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map % map(i) % map_size = n_elements
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map % map(i) % n_elements = n_elements
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! Load memory from disk
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do j=1,n_elements
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x = x + map % map(i) % value(j)
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l = iand(l,map % map(i) % key(j))
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enddo
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enddo
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map % sorted = x>0 .or. l == 0_8
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map % n_elements = k-1
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map % sorted = .True.
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map % sorted = map % sorted .or. .True.
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map % consolidated = .True.
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end
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@ -696,8 +696,7 @@ subroutine add_task_to_taskserver(zmq_to_qp_run_socket,task)
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endif
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rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 510, 0)
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message = trim(message(1:rc))
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if (trim(message) /= 'ok') then
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if (message(1:rc) /= 'ok') then
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print *, trim(task)
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print *, 'Unable to add the next task'
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stop -1
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@ -705,6 +704,47 @@ subroutine add_task_to_taskserver(zmq_to_qp_run_socket,task)
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end
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subroutine add_task_to_taskserver_send(zmq_to_qp_run_socket,task)
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use f77_zmq
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implicit none
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BEGIN_DOC
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! Get a task from the task server
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END_DOC
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integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
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character*(*), intent(in) :: task
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integer :: rc, sze
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character*(512) :: message
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write(message,*) 'add_task '//trim(zmq_state)//' '//trim(task)
|
||||
|
||||
sze = len(trim(message))
|
||||
rc = f77_zmq_send(zmq_to_qp_run_socket, trim(message), sze, 0)
|
||||
if (rc /= sze) then
|
||||
print *, rc, sze
|
||||
print *, irp_here,': f77_zmq_send(zmq_to_qp_run_socket, trim(message), sze, 0)'
|
||||
stop 'error'
|
||||
endif
|
||||
|
||||
end
|
||||
|
||||
subroutine add_task_to_taskserver_recv(zmq_to_qp_run_socket)
|
||||
use f77_zmq
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Get a task from the task server
|
||||
END_DOC
|
||||
integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
|
||||
|
||||
integer :: rc, sze
|
||||
character*(512) :: message
|
||||
rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 510, 0)
|
||||
if (message(1:rc) /= 'ok') then
|
||||
print *, 'Unable to add the next task'
|
||||
stop -1
|
||||
endif
|
||||
|
||||
end
|
||||
|
||||
subroutine task_done_to_taskserver(zmq_to_qp_run_socket, worker_id, task_id)
|
||||
use f77_zmq
|
||||
implicit none
|
||||
|
|
@ -726,8 +766,7 @@ subroutine task_done_to_taskserver(zmq_to_qp_run_socket, worker_id, task_id)
|
|||
endif
|
||||
|
||||
rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 510, 0)
|
||||
message = trim(message(1:rc))
|
||||
if (trim(message) /= 'ok') then
|
||||
if (trim(message(1:rc)) /= 'ok') then
|
||||
print *, 'Unable to send task_done message'
|
||||
stop -1
|
||||
endif
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user