mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-29 08:24:51 +02:00
init
This commit is contained in:
Yann Garniron
parent
aebc386a3e
commit
e1d014aa41
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@ -18,7 +18,7 @@ IRPF90_FLAGS : --ninja --align=32
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# 0 : Deactivate
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#
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[OPTION]
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MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
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MODE : DEBUG ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
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CACHE : 1 ; Enable cache_compile.py
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OPENMP : 1 ; Append OpenMP flags
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@ -85,9 +85,10 @@ program fci_zmq
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if(do_pt2_end)then
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print*,'Last iteration only to compute the PT2'
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threshold_selectors = 1.d0
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threshold_generators = 0.9999d0
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threshold_generators = 1d0 ! 0.9999d0
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E_CI_before(1:N_states) = CI_energy(1:N_states)
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call ZMQ_selection(0, pt2)
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!call ZMQ_selection(0, pt2) pour non-stochastic
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call ZMQ_pt2(pt2)
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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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@ -103,8 +104,182 @@ program fci_zmq
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call save_wavefunction
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end
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! subroutine ZMQ_pt2(pt2)
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! use f77_zmq
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! use selection_types
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!
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! implicit none
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!
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! character*(1000000) :: task
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! integer(ZMQ_PTR) :: zmq_to_qp_run_socket
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! type(selection_buffer) :: b
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! integer :: i, N
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! integer, external :: omp_get_thread_num
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! double precision, intent(out) :: pt2(N_states)
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!
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! integer*8, allocatable :: bulk(:), tirage(:)
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! integer, allocatable :: todo(:)
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! double precision, allocatable :: pt2_detail(:,:), val(:,:), weight(:)
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! double precision :: sume, sume2
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! double precision :: tot_n
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!
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! allocate(bulk(N_det), tirage(N_det), todo(0:N_det), pt2_detail(N_states, N_det), val(N_states, N_det))
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!
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! sume = 0d0
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! sume2 = 0d0
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! tot_n = 0d0
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! bulk = 0
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! tirage = 0
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! todo = 0
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!
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!
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! N = 1
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! provide nproc
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! provide ci_electronic_energy
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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,ci_electronic_energy,size(ci_electronic_energy))
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! call zmq_set_running(zmq_to_qp_run_socket)
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! call create_selection_buffer(N, N*2, b)
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!
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! integer :: i_generator, i_generator_end, generator_per_task, step
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!
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! integer :: mergeN
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! mergeN = 100
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! call get_carlo_workbatch(tirage, weight, todo, bulk, 1d-2, mergeN)
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! print *, "CARLO", todo(0), mergeN
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!
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! generator_per_task = todo(0)/1000 + 1
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! do i=1,todo(0),generator_per_task
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! i_generator_end = min(i+generator_per_task-1, todo(0))
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! print *, "TASK", (i_generator_end-i+1), todo(i:i_generator_end)
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! write(task,*) (i_generator_end-i+1), todo(i:i_generator_end)
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! call add_task_to_taskserver(zmq_to_qp_run_socket,task)
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! end do
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! print *, "tasked"
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! pt2_detail = 0d0
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! !$OMP PARALLEL DEFAULT(shared) SHARED(b, pt2) PRIVATE(i) NUM_THREADS(nproc+1)
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! i = omp_get_thread_num()
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! if (i==0) then
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! call pt2_collector(b, pt2_detail)
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! else
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! call pt2_slave_inproc(i)
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! endif
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! !$OMP END PARALLEL
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! call end_parallel_job(zmq_to_qp_run_socket, 'pt2')
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! print *, "daune"
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! val += pt2_detail
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! call perform_carlo(tirage, weight, bulk, val, sume, sume2, mergeN)
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! tot_n = 0
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! double precision :: sweight
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! sweight = 0d0
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! do i=1,N_det
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! if(weight(i) /= 0) tot_n = tot_n + dfloat(bulk(i))
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! sweight += weight(i)
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! end do
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! print *, "PT2_DETAIL", tot_n, sume/tot_n, sume, sume2
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! pt2 = 0d0
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! do i=1,N_det
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! if(weight(i) /= 0d0) exit
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! pt2(:) += pt2_detail(:,i)
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! end do
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! print *, "N_determinist = ", i-1
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! end subroutine
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subroutine ZMQ_pt2(pt2)
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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*(1000000) :: task
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket
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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(out) :: pt2(N_states)
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double precision :: pt2_detail(N_states, N_det_generators), comb(100000)
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logical :: computed(N_det_generators)
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integer :: tbc(0:N_det_generators)
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integer :: i, Ncomb, generator_per_task, i_generator_end
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integer, external :: pt2_find
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provide nproc
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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,ci_electronic_energy,size(ci_electronic_energy))
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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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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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print *, "detererminist initial ", tbc(0)+1
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!LOOP?
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call get_carlo_workbatch(1d-3, computed, comb, Ncomb, tbc)
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generator_per_task = tbc(0)/1000 + 1
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print *, "TASK", tbc(0), tbc(1:tbc(0))
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do i=1,tbc(0),generator_per_task
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i_generator_end = min(i+generator_per_task-1, tbc(0))
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!print *, "TASK", (i_generator_end-i+1), tbc(i:i_generator_end)
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write(task,*) (i_generator_end-i+1), tbc(i:i_generator_end)
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call add_task_to_taskserver(zmq_to_qp_run_socket,task)
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end do
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pt2_detail = 0d0
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!$OMP PARALLEL DEFAULT(shared) SHARED(b, pt2) PRIVATE(i) NUM_THREADS(nproc+1)
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i = omp_get_thread_num()
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if (i==0) then
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call pt2_collector(b, pt2_detail)
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else
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call pt2_slave_inproc(i)
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endif
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!$OMP END PARALLEL
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call end_parallel_job(zmq_to_qp_run_socket, 'pt2')
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double precision :: E0, avg, eqt
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double precision :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth)
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call do_carlo(tbc, Ncomb, comb, pt2_detail, sumabove, sum2above, Nabove)
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tbc(0) = 0
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!END LOOP?
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integer :: tooth
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!-8.091550677158776E-003
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call get_first_tooth(computed, tooth)
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E0 = sum(pt2_detail(1,:first_det_of_teeth(tooth)-1))
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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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print *, "PT2 ", avg, "+/-", eqt
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pt2 = 0d0
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end subroutine
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subroutine do_carlo(tbc, Ncomb, comb, pt2_detail, sumabove, sum2above, Nabove)
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integer, intent(in) :: tbc(0:N_det_generators), Ncomb
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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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do i=1,Ncomb
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call get_comb(comb(i), dets)
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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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if(pt2_detail(1, dets(j)) == -1d0) print *, "uncalculatedidified", dets(j), pt2_detail(1, dets(j)-1:dets(j)+1)
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myVal += pt2_detail(1, dets(j)) / weight(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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end do
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end do
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end subroutine
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subroutine ZMQ_selection(N_in, pt2)
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use f77_zmq
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@ -112,7 +287,7 @@ subroutine ZMQ_selection(N_in, pt2)
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implicit none
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character*(512) :: task
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character*(1000000) :: task
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket
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integer, intent(in) :: N_in
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type(selection_buffer) :: b
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@ -164,6 +339,72 @@ subroutine selection_slave_inproc(i)
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call run_selection_slave(1,i,ci_electronic_energy)
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end
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subroutine pt2_slave_inproc(i)
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implicit none
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integer, intent(in) :: i
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call run_pt2_slave(1,i,ci_electronic_energy)
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end
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subroutine pt2_collector(b, pt2_detail)
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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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type(selection_buffer), intent(inout) :: b
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double precision, intent(out) :: pt2_detail(N_states, N_det)
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double precision :: pt2_mwen(N_states, N_det)
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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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real :: time, time0
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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zmq_socket_pull = new_zmq_pull_socket()
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allocate(val(b%N), det(N_int, 2, b%N), task_id(N_det), index(N_det))
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done = 0
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more = 1
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pt2_detail = -1d0
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call CPU_TIME(time0)
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do while (more == 1)
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call pull_pt2_results(zmq_socket_pull, Nindex, index, pt2_mwen, task_id, ntask)
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do i=1,Nindex
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pt2_detail(:, index(i)) += pt2_mwen(:,i)
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end do
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!do i=1, N
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! call add_to_selection_buffer(b, det(1,1,i), val(i))
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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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done += ntask
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call CPU_TIME(time)
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! print *, "DONE" , done, time - time0
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end do
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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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subroutine selection_collector(b, pt2)
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use f77_zmq
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use selection_types
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@ -218,3 +459,168 @@ subroutine selection_collector(b, pt2)
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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)
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implicit none
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double precision :: v, w(N_det)
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integer :: i,l,h
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l = 0
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h = N_det-1
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do while(h >= l)
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i = (h+l)/2
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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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pt2_find = l+1
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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 = 10
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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
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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_teeth = 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_teeth) 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_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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logical, intent(inout) :: computed(N_det_generators)
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integer :: i, dets(comb_teeth)
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double precision :: myWorkload
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myWorkload = 0d0
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do i=1,size(comb)
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call RANDOM_NUMBER(comb(i))
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comb(i) = comb(i) * comb_step
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call add_comb(comb(i), computed, tbc, myWorkload)
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Ncomb = i
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if(myWorkload > maxWorkload) exit
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end do
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end subroutine
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subroutine get_comb(stato, dets)
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implicit none
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double precision, intent(in) :: stato
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integer, intent(out) :: dets(comb_teeth)
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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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dets(j) = pt2_find(curs, cweight)
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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, workload)
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implicit none
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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 :: i, dets(comb_teeth)
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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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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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computed(dets(i)) = .true.
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end if
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end do
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end subroutine
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BEGIN_PROVIDER [ double precision, weight, (N_det_generators) ]
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&BEGIN_PROVIDER [ double precision, cweight, (N_det_generators) ]
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&BEGIN_PROVIDER [ double precision, comb_workload, (N_det_generators) ]
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&BEGIN_PROVIDER [ double precision, comb_step ]
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&BEGIN_PROVIDER [ integer, first_det_of_teeth, (comb_teeth) ]
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&BEGIN_PROVIDER [ integer, first_det_of_comb ]
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implicit none
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integer :: i
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double precision :: norm_left, stato
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integer, external :: pt2_find
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weight(1) = psi_coef_generators(1,1)**2
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cweight(1) = psi_coef_generators(1,1)**2
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do i=2,N_det_generators
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weight(i) = psi_coef_generators(i,1)**2
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cweight(i) = cweight(i-1) + psi_coef_generators(i,1)**2
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end do
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weight = weight / cweight(N_det_generators)
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cweight = cweight / cweight(N_det_generators)
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comb_workload = 1d0 / dfloat(N_det_generators)
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norm_left = 1d0
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comb_step = 1d0/dfloat(comb_teeth)
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do i=1,N_det_generators
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if(weight(i)/norm_left < comb_step/2d0) then
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first_det_of_comb = i
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exit
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end if
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norm_left -= weight(i)
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end do
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comb_step = 1d0 / dfloat(comb_teeth) * (1d0 - cweight(first_det_of_comb-1))
|
||||
|
||||
stato = 1d0 - comb_step + 1d-5
|
||||
do i=comb_teeth, 1, -1
|
||||
first_det_of_teeth(i) = pt2_find(stato, cweight)
|
||||
stato -= comb_step
|
||||
end do
|
||||
print *, first_det_of_teeth(1), first_det_of_comb
|
||||
if(first_det_of_teeth(1) /= first_det_of_comb) stop "comb provider"
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user