mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-05 13:43:57 +01:00
596 lines
18 KiB
Fortran
596 lines
18 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, absolute_error, 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_socket_pull
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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, absolute_error, E(N_states)
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double precision, intent(out) :: pt2(N_states),error(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, 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 :: state_average_weight_save(N_states), w(N_states)
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double precision :: time
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integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
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if (N_det < max(10,N_states)) then
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pt2=0.d0
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call ZMQ_selection(0, pt2)
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error(:) = 0.d0
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else
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state_average_weight_save(:) = state_average_weight(:)
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do pt2_stoch_istate=1,N_states
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SOFT_TOUCH pt2_stoch_istate
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state_average_weight(:) = 0.d0
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state_average_weight(pt2_stoch_istate) = 1.d0
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TOUCH state_average_weight
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allocate(pt2_detail(N_states,N_det_generators+1), comb(N_det_generators), 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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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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Ncomb=size(comb)
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call get_carlo_workbatch(computed, comb, Ncomb, tbc)
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pt2_detail = 0d0
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print *, '========== ================= ================= ================='
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print *, ' Samples Energy Stat. Error Seconds '
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print *, '========== ================= ================= ================='
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call new_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'pt2')
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integer, external :: zmq_put_psi
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integer, external :: zmq_put_N_det_generators
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integer, external :: zmq_put_N_det_selectors
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integer, external :: zmq_put_dvector
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if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then
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stop 'Unable to put psi on ZMQ server'
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endif
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if (zmq_put_N_det_generators(zmq_to_qp_run_socket, 1) == -1) then
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stop 'Unable to put N_det_generators on ZMQ server'
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endif
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if (zmq_put_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) then
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stop 'Unable to put N_det_selectors on ZMQ server'
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endif
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if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',pt2_e0_denominator,size(pt2_e0_denominator)) == -1) then
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stop 'Unable to put energy on ZMQ server'
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endif
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call create_selection_buffer(1, 1*2, b)
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integer :: ipos
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ipos=1
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integer, external :: add_task_to_taskserver
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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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if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
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stop 'Unable to add task to task server'
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endif
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ipos=1
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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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if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
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stop 'Unable to add task to task server'
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endif
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ipos=1
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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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if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
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stop 'Unable to add task to task server'
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endif
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endif
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integer, external :: zmq_set_running
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if (zmq_set_running(zmq_to_qp_run_socket) == -1) then
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print *, irp_here, ': Failed in zmq_set_running'
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endif
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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(zmq_socket_pull,E(pt2_stoch_istate), b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, sum2above, Nabove, relative_error, absolute_error, w, error)
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pt2(pt2_stoch_istate) = w(pt2_stoch_istate)
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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, zmq_socket_pull, 'pt2')
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call delete_selection_buffer(b)
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print *, '========== ================= ================= ================='
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deallocate(pt2_detail, comb, computed, tbc)
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enddo
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FREE pt2_stoch_istate
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state_average_weight(:) = state_average_weight_save(:)
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TOUCH state_average_weight
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endif
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do k=N_det+1,N_states
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pt2(k) = 0.d0
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enddo
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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(pt2_stoch_istate,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(zmq_socket_pull, E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, sum2above, Nabove, relative_error, absolute_error, pt2,error)
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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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integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
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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, absolute_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),error(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 :: msg_size, rc, more
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integer :: acc, i, j, robin, N, n_tasks
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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, allocatable :: index(:)
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double precision :: time0
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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, n_tasks_max
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integer, allocatable :: parts_to_get(:)
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logical, allocatable :: actually_computed(:)
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double precision :: eqt
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character*(512) :: task
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Nabove_old = -1.d0
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n_tasks_max = N_det_generators/100+1
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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_tasks_max) )
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pt2_mwen(1:N_states, 1:n_tasks_max) = 0.d0
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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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allocate(val(b%N), det(N_int, 2, b%N), task_id(n_tasks_max), index(n_tasks_max))
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more = 1
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call wall_time(time0)
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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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logical :: loop
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loop = .True.
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pullLoop : do while (loop)
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call pull_pt2_results(zmq_socket_pull, index, pt2_mwen, task_id, n_tasks)
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do i=1,n_tasks
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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))
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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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enddo
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integer, external :: zmq_delete_tasks
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if (zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,n_tasks,more) == -1) then
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stop 'Unable to delete tasks'
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endif
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if (more == 0) then
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loop = .False.
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endif
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time = omp_get_wtime()
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if(time - timeLast > 10d0 .or. (.not.loop)) 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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cycle pullLoop
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end if
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end do
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integer, external :: zmq_abort
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double precision :: E0, avg, 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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call get_first_tooth(actually_computed, tooth)
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if (firstTBDcomb > Ncomb) then
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if (zmq_abort(zmq_to_qp_run_socket) == -1) then
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call sleep(1)
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if (zmq_abort(zmq_to_qp_run_socket) == -1) then
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print *, irp_here, ': Error in sending abort signal (1)'
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endif
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endif
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exit pullLoop
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endif
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!if(Nabove(1) < 5d0) cycle
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E0 = sum(pt2_detail(pt2_stoch_istate,:first_det_of_teeth(tooth)-1))
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if (tooth <= comb_teeth) then
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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(pt2_stoch_istate,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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else
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eqt = 0.d0
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endif
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call wall_time(time)
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if ( (dabs(eqt/avg) < relative_error) .or. (dabs(eqt) < absolute_error) .and. Nabove(tooth) >= 30) then
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! Termination
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pt2(pt2_stoch_istate) = avg
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error(pt2_stoch_istate) = eqt
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print '(G10.3, 2X, F16.10, 2X, G16.3, 2X, F16.4, A20)', Nabove(tooth), avg+E, eqt, time-time0, ''
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if (zmq_abort(zmq_to_qp_run_socket) == -1) then
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call sleep(1)
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if (zmq_abort(zmq_to_qp_run_socket) == -1) then
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print *, irp_here, ': Error in sending abort signal (2)'
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endif
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endif
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else
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if (Nabove(tooth) > Nabove_old) then
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print *, loop
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print '(G10.3, 2X, F16.10, 2X, G16.3, 2X, F16.4, A20)', Nabove(tooth), avg+E, eqt, time-time0, ''
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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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if(tooth == comb_teeth+1) then
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pt2(pt2_stoch_istate) = sum(pt2_detail(pt2_stoch_istate,:))
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error(pt2_stoch_istate) = 0d0
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else
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E0 = sum(pt2_detail(pt2_stoch_istate,: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(pt2_stoch_istate,first_det_of_teeth(tooth)) * prop
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pt2(pt2_stoch_istate) = E0 + (sumabove(tooth) / Nabove(tooth))
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error(pt2_stoch_istate) = sqrt(1d0 / (Nabove(tooth)-1) * abs(sum2above(tooth) / Nabove(tooth) - (sumabove(tooth)/Nabove(tooth))**2))
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end if
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
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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 = 100
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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 = N_det_generators+1+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, -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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BEGIN_PROVIDER [ integer*8, 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 = int((comb_teeth+1),8)*int(N_det_generators,8) + 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)
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integer :: icount, n
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integer :: k, l
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l=first_det_of_comb
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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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!DIR$ FORCEINLINE
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call add_comb(comb(i), computed, tbc, size_tbc, comb_teeth)
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Ncomb = i
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|
if (tbc(0) == N_det_generators) return
|
|
do while (computed(l))
|
|
l=l+1
|
|
enddo
|
|
k=tbc(0)+1
|
|
tbc(k) = l
|
|
computed(l) = .True.
|
|
tbc(0) = k
|
|
enddo
|
|
|
|
end subroutine
|
|
|
|
|
|
|
|
subroutine get_comb(stato, dets, ct)
|
|
implicit none
|
|
integer, intent(in) :: ct
|
|
double precision, intent(in) :: stato
|
|
integer, intent(out) :: dets(ct)
|
|
double precision :: curs
|
|
integer :: j
|
|
integer, external :: pt2_find
|
|
|
|
curs = 1d0 - stato
|
|
do j = comb_teeth, 1, -1
|
|
!DIR$ FORCEINLINE
|
|
dets(j) = pt2_find(curs, pt2_cweight,size(pt2_cweight), first_det_of_teeth(j), first_det_of_teeth(j+1))
|
|
curs -= comb_step
|
|
end do
|
|
end subroutine
|
|
|
|
|
|
subroutine add_comb(comb, computed, tbc, stbc, ct)
|
|
implicit none
|
|
integer*8, intent(in) :: stbc
|
|
integer, intent(in) :: ct
|
|
double precision, intent(in) :: comb
|
|
logical, intent(inout) :: computed(N_det_generators)
|
|
integer, intent(inout) :: tbc(0:stbc)
|
|
integer :: i, k, l, dets(ct)
|
|
|
|
!DIR$ FORCEINLINE
|
|
call get_comb(comb, dets, ct)
|
|
|
|
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
|
|
|
|
|
|
BEGIN_PROVIDER [ integer, pt2_stoch_istate ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! State for stochatsic PT2
|
|
END_DOC
|
|
pt2_stoch_istate = 1
|
|
END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, pt2_weight, (N_det_generators) ]
|
|
&BEGIN_PROVIDER [ double precision, pt2_cweight, (N_det_generators) ]
|
|
&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,pt2_stoch_istate)**2
|
|
pt2_cweight(1) = psi_coef_generators(1,pt2_stoch_istate)**2
|
|
|
|
do i=1,N_det_generators
|
|
pt2_weight(i) = psi_coef_generators(i,pt2_stoch_istate)**2
|
|
enddo
|
|
|
|
! Important to loop backwards for numerical precision
|
|
pt2_cweight(N_det_generators) = pt2_weight(N_det_generators)
|
|
do i=N_det_generators-1,1,-1
|
|
pt2_cweight(i) = pt2_weight(i) + pt2_cweight(i+1)
|
|
end do
|
|
|
|
do i=1,N_det_generators
|
|
pt2_weight(i) = pt2_weight(i) / pt2_cweight(1)
|
|
pt2_cweight(i) = pt2_cweight(i) / pt2_cweight(1)
|
|
enddo
|
|
|
|
do i=1,N_det_generators-1
|
|
pt2_cweight(i) = 1.d0 - pt2_cweight(i+1)
|
|
end do
|
|
pt2_cweight(N_det_generators) = 1.d0
|
|
|
|
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 < .5d0*comb_step) then
|
|
first_det_of_comb = i
|
|
exit
|
|
end if
|
|
norm_left -= pt2_weight(i)
|
|
end do
|
|
first_det_of_comb = max(2,first_det_of_comb)
|
|
call write_int(6, first_det_of_comb-1, 'Size of deterministic set')
|
|
|
|
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
|
|
|
|
|
|
|
|
|
|
|
|
|