589 lines
16 KiB
Fortran
589 lines
16 KiB
Fortran
BEGIN_PROVIDER [ integer, fragment_first ]
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implicit none
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fragment_first = first_det_of_teeth(1)
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END_PROVIDER
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subroutine ZMQ_pt2(E, pt2,relative_error)
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use f77_zmq
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use selection_types
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implicit none
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character(len=64000) :: task
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_to_qp_run_socket2
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type(selection_buffer) :: b
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integer, external :: omp_get_thread_num
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double precision, intent(in) :: relative_error, E
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double precision, intent(out) :: pt2(N_states)
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double precision, allocatable :: pt2_detail(:,:), comb(:)
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logical, allocatable :: computed(:)
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integer, allocatable :: tbc(:)
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integer :: i, j, k, Ncomb, generator_per_task, i_generator_end
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integer, external :: pt2_find
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double precision :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth)
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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(N_det_generators/2), 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 fragment_first fragment_count mo_bielec_integrals_in_map mo_mono_elec_integral pt2_weight psi_selectors
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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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computed(i) = .true.
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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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generator_per_task = 1
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print *, '========== ================ ================'
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print *, ' Samples Energy Stat. Error'
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print *, '========== ================ ================'
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do while(.true.)
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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 create_selection_buffer(1, 1*2, b)
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Ncomb=size(comb)/100
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call get_carlo_workbatch(computed, comb, Ncomb, tbc)
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integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
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integer :: ipos
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logical :: tasks
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tasks = .False.
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ipos=1
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do i=1,tbc(0)
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if(tbc(i) > fragment_first) then
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write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') 0, tbc(i)
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ipos += 20
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if (ipos > 63980) then
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call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos-20)))
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ipos=1
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tasks = .True.
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endif
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else
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do j=1,fragment_count
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write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') j, tbc(i)
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ipos += 20
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if (ipos > 63980) then
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call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos-20)))
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ipos=1
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tasks = .True.
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endif
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end do
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end if
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end do
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if (ipos > 1) then
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call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos-20)))
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tasks = .True.
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endif
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if (tasks) then
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call zmq_set_running(zmq_to_qp_run_socket)
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!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(nproc+1) &
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!$OMP PRIVATE(i)
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i = omp_get_thread_num()
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if (i==0) then
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call pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, sum2above, Nabove, relative_error, pt2)
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else
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call pt2_slave_inproc(i)
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endif
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!$OMP END PARALLEL
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call end_parallel_job(zmq_to_qp_run_socket, 'pt2')
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else
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pt2 = 0.d0
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do i=1,N_det_generators
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do k=1,N_states
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pt2(k) = pt2(k) + pt2_detail(k,i)
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enddo
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enddo
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endif
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tbc(0) = 0
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if (pt2(1) /= 0.d0) then
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exit
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endif
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end do
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print *, '========== ================ ================'
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deallocate(pt2_detail, comb, computed, tbc)
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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: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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integer :: i, dets(comb_teeth)
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double precision :: myVal, myVal2
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mainLoop : do i=1,Ncomb
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call get_comb(comb(i), dets, comb_teeth)
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do j=1,comb_teeth
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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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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_inv(dets(j)) * comb_step
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sumabove(j) += myVal
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sum2above(j) += myVal*myVal
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Nabove(j) += 1
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end do
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end do mainLoop
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end subroutine
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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,pt2_e0_denominator)
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end
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subroutine pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, sum2above, Nabove, relative_error, pt2)
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use f77_zmq
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use selection_types
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use bitmasks
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implicit none
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integer, intent(in) :: Ncomb
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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), relative_error, E
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logical, intent(inout) :: computed(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)
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double precision, intent(out) :: pt2(N_states)
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type(selection_buffer), intent(inout) :: b
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double precision, allocatable :: pt2_mwen(:,:)
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integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket
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integer(ZMQ_PTR), external :: new_zmq_pull_socket
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integer(ZMQ_PTR) :: zmq_socket_pull
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integer :: msg_size, rc, more
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integer :: acc, i, j, robin, N, ntask
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double precision, allocatable :: val(:)
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integer(bit_kind), allocatable :: det(:,:,:)
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integer, allocatable :: task_id(:)
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integer :: done, Nindex
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integer, allocatable :: index(:)
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double precision, save :: time0 = -1.d0
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double precision :: time, timeLast, Nabove_old
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double precision, external :: omp_get_wtime
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integer :: tooth, firstTBDcomb, orgTBDcomb
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integer, allocatable :: parts_to_get(:)
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logical, allocatable :: actually_computed(:)
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Nabove_old = -1.d0
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allocate(actually_computed(N_det_generators), parts_to_get(N_det_generators), &
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pt2_mwen(N_states, N_det_generators) )
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do i=1,N_det_generators
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actually_computed(i) = computed(i)
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enddo
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parts_to_get(:) = 1
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if(fragment_first > 0) then
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do i=1,fragment_first
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parts_to_get(i) = fragment_count
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enddo
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endif
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do i=1,tbc(0)
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actually_computed(tbc(i)) = .false.
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end do
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orgTBDcomb = int(Nabove(1))
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firstTBDcomb = 1
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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_generators), index(1))
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more = 1
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if (time0 < 0.d0) then
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time0 = omp_get_wtime()
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endif
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timeLast = time0
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call get_first_tooth(actually_computed, tooth)
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Nabove_old = Nabove(tooth)
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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(1:N_states, index(i)) += pt2_mwen(1:N_states,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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end do
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do i=1, ntask
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if(task_id(i) == 0) then
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print *, "Error in collector"
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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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time = omp_get_wtime()
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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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! print *, "PT2 : deterministic part not finished"
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cycle pullLoop
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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 = int(Nabove(1)) - orgTBDcomb + 1
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if(Nabove(1) < 5d0) 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) - pt2_cweight(first_det_of_teeth(tooth)-1))
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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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time = omp_get_wtime()
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if (dabs(eqt/avg) < relative_error) then
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pt2(1) = avg
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else
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! print "(4(G22.13), 4(I9))", 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 (Nabove(tooth) > Nabove_old) then
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print '(G10.3, X, F16.10, G16.3,A30)', Nabove(tooth), avg+E, eqt, ''
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Nabove_old = Nabove(tooth)
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endif
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endif
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end if
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end do pullLoop
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
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call end_zmq_pull_socket(zmq_socket_pull)
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call sort_selection_buffer(b)
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end subroutine
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integer function pt2_find(v, w, sze, imin, imax)
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implicit none
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integer, intent(in) :: sze, imin, imax
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double precision, intent(in) :: v, w(sze)
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integer :: i,l,h
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integer, parameter :: block=64
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l = imin
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h = imax-1
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do while(h-l >= block)
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i = ishft(h+l,-1)
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if(w(i+1) > v) then
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h = i-1
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else
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l = i+1
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end if
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end do
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!DIR$ LOOP COUNT (64)
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do pt2_find=l,h
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if(w(pt2_find) >= v) then
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exit
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end if
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end do
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end function
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BEGIN_PROVIDER [ integer, comb_teeth ]
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implicit none
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comb_teeth = 50
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END_PROVIDER
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subroutine get_first_tooth(computed, first_teeth)
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implicit none
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logical, intent(in) :: computed(N_det_generators)
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integer, intent(out) :: first_teeth
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integer :: i, first_det
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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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first_det = i
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exit
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end if
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end do
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do i=comb_teeth, 1, -1
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if(first_det_of_teeth(i) < first_det) then
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first_teeth = i
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exit
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end if
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end do
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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
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missing = 1+ ishft(first_det_of_teeth(i+1)-first_det_of_teeth(i),-12) ! /4096
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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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BEGIN_PROVIDER [ integer, size_tbc ]
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implicit none
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BEGIN_DOC
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! Size of the tbc array
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END_DOC
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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(computed, comb, Ncomb, tbc)
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implicit none
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integer, intent(inout) :: 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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logical, intent(inout) :: computed(N_det_generators)
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integer :: i, j, last_full, dets(comb_teeth), tbc_save
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integer :: icount, n
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n = tbc(0)
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icount = 0
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call RANDOM_NUMBER(comb)
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do i=1,size(comb)
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comb(i) = comb(i) * comb_step
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tbc_save = tbc(0)
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!DIR$ FORCEINLINE
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call add_comb(comb(i), computed, tbc, size_tbc, comb_teeth)
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if (tbc(0) < size(tbc)) then
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Ncomb = i
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else
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tbc(0) = tbc_save
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return
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endif
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icount = icount + tbc(0) - tbc_save
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if ((i>1000).and.(icount > n)) then
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call get_filling_teeth(computed, tbc)
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icount = 0
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n = ishft(tbc_save,-4)
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endif
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enddo
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call get_filling_teeth(computed, tbc)
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end subroutine
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subroutine get_filling_teeth(computed, tbc)
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implicit none
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integer, intent(inout) :: tbc(0:size_tbc)
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logical, intent(inout) :: computed(N_det_generators)
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integer :: i, j, k, last_full, dets(comb_teeth)
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call get_last_full_tooth(computed, last_full)
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if(last_full /= 0) then
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if (tbc(0) > size(tbc) - first_det_of_teeth(last_full+1) -2) then
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return
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endif
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k = tbc(0)+1
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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(k) = j
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k=k+1
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computed(j) = .true.
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end if
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end do
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tbc(0) = k-1
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end if
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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:size_tbc)
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logical, allocatable :: ltbc(:)
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integer :: i, ci
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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,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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end if
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end do
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end subroutine
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subroutine get_comb(stato, dets, ct)
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implicit none
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integer, intent(in) :: ct
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double precision, intent(in) :: stato
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integer, intent(out) :: dets(ct)
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double precision :: curs
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integer :: j
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integer, external :: pt2_find
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curs = 1d0 - stato
|
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do j = comb_teeth, 1, -1
|
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!DIR$ FORCEINLINE
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dets(j) = pt2_find(curs, pt2_cweight,size(pt2_cweight), first_det_of_teeth(j), first_det_of_teeth(j+1))
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curs -= comb_step
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end do
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end subroutine
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subroutine add_comb(comb, computed, tbc, stbc, ct)
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implicit none
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integer, intent(in) :: stbc, ct
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double precision, intent(in) :: comb
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|
logical, intent(inout) :: computed(N_det_generators)
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|
integer, intent(inout) :: tbc(0:stbc)
|
|
integer :: i, k, l, dets(ct)
|
|
|
|
!DIR$ FORCEINLINE
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|
call get_comb(comb, dets, ct)
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|
|
|
k=tbc(0)+1
|
|
do i = 1, ct
|
|
l = dets(i)
|
|
if(.not.(computed(l))) then
|
|
tbc(k) = l
|
|
k = k+1
|
|
computed(l) = .true.
|
|
end if
|
|
end do
|
|
tbc(0) = k-1
|
|
end subroutine
|
|
|
|
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|
|
|
BEGIN_PROVIDER [ double precision, pt2_weight, (N_det_generators) ]
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|
&BEGIN_PROVIDER [ double precision, pt2_cweight, (N_det_generators) ]
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|
&BEGIN_PROVIDER [ double precision, pt2_cweight_cache, (N_det_generators) ]
|
|
&BEGIN_PROVIDER [ double precision, comb_step ]
|
|
&BEGIN_PROVIDER [ integer, first_det_of_teeth, (comb_teeth+1) ]
|
|
&BEGIN_PROVIDER [ integer, first_det_of_comb ]
|
|
implicit none
|
|
integer :: i
|
|
double precision :: norm_left, stato
|
|
integer, external :: pt2_find
|
|
|
|
pt2_weight(1) = psi_coef_generators(1,1)**2
|
|
pt2_cweight(1) = psi_coef_generators(1,1)**2
|
|
|
|
do i=2,N_det_generators
|
|
pt2_weight(i) = psi_coef_generators(i,1)**2
|
|
pt2_cweight(i) = pt2_cweight(i-1) + psi_coef_generators(i,1)**2
|
|
end do
|
|
|
|
do i=1,N_det_generators
|
|
pt2_weight(i) = pt2_weight(i) / pt2_cweight(N_det_generators)
|
|
pt2_cweight(i) = pt2_cweight(i) / pt2_cweight(N_det_generators)
|
|
enddo
|
|
|
|
norm_left = 1d0
|
|
|
|
comb_step = 1d0/dfloat(comb_teeth)
|
|
first_det_of_comb = 1
|
|
do i=1,N_det_generators
|
|
if(pt2_weight(i)/norm_left < comb_step*.5d0) then
|
|
first_det_of_comb = i
|
|
exit
|
|
end if
|
|
norm_left -= pt2_weight(i)
|
|
end do
|
|
|
|
comb_step = (1d0 - pt2_cweight(first_det_of_comb-1)) * comb_step
|
|
|
|
stato = 1d0 - comb_step
|
|
iloc = N_det_generators
|
|
do i=comb_teeth, 1, -1
|
|
integer :: iloc
|
|
iloc = pt2_find(stato, pt2_cweight, N_det_generators, 1, iloc)
|
|
first_det_of_teeth(i) = iloc
|
|
stato -= comb_step
|
|
end do
|
|
first_det_of_teeth(comb_teeth+1) = N_det_generators + 1
|
|
first_det_of_teeth(1) = first_det_of_comb
|
|
if(first_det_of_teeth(1) /= first_det_of_comb) then
|
|
print *, 'Error in ', irp_here
|
|
stop "comb provider"
|
|
endif
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ double precision, pt2_weight_inv, (N_det_generators) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Inverse of pt2_weight array
|
|
END_DOC
|
|
integer :: i
|
|
do i=1,N_det_generators
|
|
pt2_weight_inv(i) = 1.d0/pt2_weight(i)
|
|
enddo
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
|
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