mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-22 20:35:19 +01:00
Merge branch 'master' of github.com:scemama/quantum_package
This commit is contained in:
commit
f56246b456
@ -102,10 +102,10 @@ program fci_zmq
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threshold_selectors = 1.d0
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threshold_generators = 1d0
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E_CI_before(1:N_states) = CI_energy(1:N_states)
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!call ZMQ_selection(0, pt2)! pour non-stochastic
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double precision :: relative_error
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relative_error=1.d-3
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call ZMQ_pt2(pt2,relative_error)
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!call ZMQ_pt2(pt2,relative_error)
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call ZMQ_selection(0, pt2)! pour non-stochastic
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print *, 'Final step'
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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@ -1,7 +1,5 @@
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BEGIN_PROVIDER [ integer, fragment_count ]
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&BEGIN_PROVIDER [ integer, fragment_first ]
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fragment_count = (elec_alpha_num-n_core_orb)**2
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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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@ -12,7 +10,7 @@ subroutine ZMQ_pt2(pt2,relative_error)
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implicit none
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character*(512) :: task
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket
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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
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@ -29,16 +27,17 @@ subroutine ZMQ_pt2(pt2,relative_error)
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double precision, external :: omp_get_wtime
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double precision :: time0, time
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allocate(pt2_detail(N_states, N_det_generators), comb(100000), computed(N_det_generators), tbc(0:N_det_generators))
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allocate(pt2_detail(N_states, N_det_generators), comb(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
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provide nproc fragment_first fragment_count mo_bielec_integrals_in_map mo_mono_elec_integral
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call random_seed()
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!call random_seed()
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computed = .false.
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tbc(0) = first_det_of_comb - 1
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do i=1, tbc(0)
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tbc(i) = i
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@ -46,41 +45,65 @@ subroutine ZMQ_pt2(pt2,relative_error)
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end do
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pt2_detail = 0d0
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time0 = omp_get_wtime()
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print *, "grep - time - avg - err - n_combs"
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generator_per_task = 1
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do while(.true.)
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call write_time(6)
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call new_parallel_job(zmq_to_qp_run_socket,"pt2")
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call zmq_put_psi(zmq_to_qp_run_socket,1,pt2_e0_denominator,size(pt2_e0_denominator))
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call zmq_set_running(zmq_to_qp_run_socket)
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call create_selection_buffer(1, 1*2, b)
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! TODO PARAMETER : 1.d-2
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call get_carlo_workbatch(1d-2, computed, comb, Ncomb, tbc)
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generator_per_task = 1
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do i=1,tbc(0)
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Ncomb=size(comb)
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call get_carlo_workbatch(computed, comb, Ncomb, tbc)
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call write_time(6)
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integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
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!$OMP PARALLEL DEFAULT(shared) SHARED(b, pt2, relative_error) NUM_THREADS(nproc+1) &
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!$OMP PRIVATE(i,zmq_to_qp_run_socket2,i_generator_end,task,j)
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zmq_to_qp_run_socket2 = new_zmq_to_qp_run_socket()
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!$OMP DO SCHEDULE(static,1)
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do i=1,min(2000,tbc(0))
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i_generator_end = min(i+generator_per_task-1, tbc(0))
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if(tbc(i) > fragment_first) then
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integer :: zero
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zero = 0
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write(task,*) (i_generator_end-i+1), zero, tbc(i:i_generator_end)
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call add_task_to_taskserver(zmq_to_qp_run_socket,task)
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write(task,*) (i_generator_end-i+1), 0, tbc(i:i_generator_end)
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call add_task_to_taskserver(zmq_to_qp_run_socket2,task)
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else
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do j=1,fragment_count
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write(task,*) (i_generator_end-i+1), j, tbc(i:i_generator_end)
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call add_task_to_taskserver(zmq_to_qp_run_socket,task)
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call add_task_to_taskserver(zmq_to_qp_run_socket2,task)
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end do
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end if
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end do
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!$OMP END DO NOWAIT
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!$OMP PARALLEL DEFAULT(shared) SHARED(b, pt2, relative_error) PRIVATE(i) NUM_THREADS(nproc+1)
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i = omp_get_thread_num()
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if (i==0) then
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call zmq_set_running(zmq_to_qp_run_socket)
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call pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, sum2above, Nabove, relative_error, pt2)
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else if (i==1) then
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do i=2001,tbc(0)
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i_generator_end = min(i+generator_per_task-1, tbc(0))
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if(tbc(i) > fragment_first) then
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write(task,*) (i_generator_end-i+1), 0, tbc(i:i_generator_end)
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call add_task_to_taskserver(zmq_to_qp_run_socket2,task)
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else
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do j=1,fragment_count
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write(task,*) (i_generator_end-i+1), j, tbc(i:i_generator_end)
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call add_task_to_taskserver(zmq_to_qp_run_socket2,task)
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end do
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end if
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end do
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call pt2_slave_inproc(1)
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else
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call pt2_slave_inproc(i)
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endif
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket2)
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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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tbc(0) = 0
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@ -93,7 +116,7 @@ end subroutine
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subroutine do_carlo(tbc, Ncomb, comb, pt2_detail, computed, sumabove, sum2above, Nabove)
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integer, intent(in) :: tbc(0:N_det_generators), Ncomb
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integer, intent(in) :: tbc(0:size_tbc), Ncomb
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logical, intent(in) :: computed(N_det_generators)
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double precision, intent(in) :: comb(Ncomb), pt2_detail(N_states, N_det_generators)
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double precision, intent(inout) :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth)
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@ -103,7 +126,7 @@ subroutine do_carlo(tbc, Ncomb, comb, pt2_detail, computed, sumabove, sum2above,
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mainLoop : do i=1,Ncomb
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call get_comb(comb(i), dets)
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do j=1,comb_teeth
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if(not(computed(dets(j)))) then
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if(.not.(computed(dets(j)))) then
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exit mainLoop
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end if
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end do
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@ -111,7 +134,7 @@ subroutine do_carlo(tbc, Ncomb, comb, pt2_detail, computed, sumabove, sum2above,
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myVal = 0d0
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myVal2 = 0d0
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do j=comb_teeth,1,-1
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myVal += pt2_detail(1, dets(j)) / weight(dets(j)) * comb_step
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myVal += pt2_detail(1, dets(j)) * pt2_weight_inv(dets(j)) * comb_step
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sumabove(j) += myVal
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sum2above(j) += myVal**2
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Nabove(j) += 1
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@ -138,7 +161,7 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su
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double precision, intent(inout) :: pt2_detail(N_states, N_det_generators)
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double precision, intent(in) :: comb(Ncomb)
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logical, intent(inout) :: computed(N_det_generators)
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integer, intent(in) :: tbc(0:N_det_generators)
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integer, intent(in) :: tbc(0:size_tbc)
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double precision, intent(inout) :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth), relative_error
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double precision, intent(out) :: pt2(N_states)
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@ -166,7 +189,7 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su
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logical, allocatable :: actually_computed(:)
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allocate(actually_computed(N_det_generators), parts_to_get(N_det_generators))
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actually_computed = computed
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actually_computed(:) = computed(:)
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parts_to_get(:) = 1
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if(fragment_first > 0) parts_to_get(1:fragment_first) = fragment_count
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@ -194,6 +217,9 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su
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pt2_detail(:, index(i)) += pt2_mwen(:,i)
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parts_to_get(index(i)) -= 1
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if(parts_to_get(index(i)) < 0) then
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print *, i, index(i), parts_to_get(index(i)), Nindex
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print *, "PARTS ??"
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print *, parts_to_get
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stop "PARTS ??"
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end if
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if(parts_to_get(index(i)) == 0) actually_computed(index(i)) = .true.
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@ -208,10 +234,10 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su
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time = omp_get_wtime()
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if(time - timeLast > 30.0 .or. more /= 1) then
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if(time - timeLast > 1d1 .or. more /= 1) then
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timeLast = time
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do i=1, first_det_of_teeth(1)-1
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if(not(actually_computed(i))) then
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if(.not.(actually_computed(i))) then
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print *, "PT2 : deterministic part not finished"
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cycle pullLoop
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end if
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@ -220,7 +246,7 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su
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double precision :: E0, avg, eqt, prop
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call do_carlo(tbc, Ncomb+1-firstTBDcomb, comb(firstTBDcomb), pt2_detail, actually_computed, sumabove, sum2above, Nabove)
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firstTBDcomb = Nabove(1) - orgTBDcomb + 1
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if(Nabove(1) < 2.0) cycle
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if(Nabove(1) < 2d0) cycle
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call get_first_tooth(actually_computed, tooth)
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done = 0
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@ -229,8 +255,8 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su
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end do
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E0 = sum(pt2_detail(1,:first_det_of_teeth(tooth)-1))
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prop = ((1d0 - dfloat(comb_teeth - tooth + 1) * comb_step) - cweight(first_det_of_teeth(tooth)-1))
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prop = prop / weight(first_det_of_teeth(tooth))
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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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@ -251,16 +277,17 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su
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end subroutine
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integer function pt2_find(v, w)
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integer function pt2_find(v, w, sze)
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implicit none
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double precision :: v, w(N_det)
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integer, intent(in) :: sze
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double precision, intent(in) :: v, w(sze)
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integer :: i,l,h
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l = 0
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h = N_det-1
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do while(h >= l)
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i = (h+l)/2
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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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@ -287,7 +314,7 @@ subroutine get_first_tooth(computed, first_teeth)
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first_det = 1
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first_teeth = 1
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do i=first_det_of_comb, N_det_generators
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if(not(computed(i))) then
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if(.not.(computed(i))) then
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first_det = i
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exit
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end if
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@ -310,10 +337,10 @@ subroutine get_last_full_tooth(computed, last_tooth)
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integer :: i, j, missing
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last_tooth = 0
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combLoop : do i=comb_teeth-1, 1, -1
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missing = 1+ (first_det_of_teeth(i+1)-first_det_of_teeth(i))/100
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combLoop : do i=comb_teeth, 1, -1
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missing = 1+ ishft(first_det_of_teeth(i+1)-first_det_of_teeth(i),-6) ! /64
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do j=first_det_of_teeth(i), first_det_of_teeth(i+1)-1
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if(not(computed(j))) then
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if(.not.computed(j)) then
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missing -= 1
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if(missing < 0) cycle combLoop
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end if
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@ -324,106 +351,131 @@ subroutine get_last_full_tooth(computed, last_tooth)
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end subroutine
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BEGIN_PROVIDER [ integer, size_tbc ]
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size_tbc = N_det_generators + fragment_count*fragment_first
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END_PROVIDER
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subroutine get_carlo_workbatch(maxWorkload, computed, comb, Ncomb, tbc)
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subroutine get_carlo_workbatch(computed, comb, Ncomb, tbc)
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implicit none
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double precision, intent(in) :: maxWorkload
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double precision, intent(out) :: comb(N_det_generators)
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integer, intent(inout) :: tbc(0:N_det_generators)
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integer, intent(out) :: Ncomb
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double precision, intent(out) :: comb(Ncomb)
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integer, intent(inout) :: tbc(0:size_tbc)
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integer, intent(inout) :: Ncomb
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logical, intent(inout) :: computed(N_det_generators)
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integer :: i, j, last_full, dets(comb_teeth)
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double precision :: myWorkload
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integer :: i, j, last_full, dets(comb_teeth), tbc_save
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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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call RANDOM_NUMBER(comb)
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do j=1,size(comb),100
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do i=j,min(size(comb),j+99)
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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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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
|
||||
end do
|
||||
call get_filling_teeth(computed, tbc)
|
||||
enddo
|
||||
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine get_filling_teeth(computed, tbc)
|
||||
implicit none
|
||||
integer, intent(inout) :: tbc(0:size_tbc)
|
||||
logical, intent(inout) :: computed(N_det_generators)
|
||||
integer :: i, j, k, last_full, dets(comb_teeth)
|
||||
|
||||
call get_last_full_tooth(computed, last_full)
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||||
if(Ncomb >= 30 .and. last_full /= 0) then
|
||||
if(last_full /= 0) then
|
||||
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
|
||||
do j=1,first_det_of_teeth(last_full+1)-1
|
||||
if(not(computed(j))) then
|
||||
tbc(0) += 1
|
||||
tbc(tbc(0)) = j
|
||||
if(.not.(computed(j))) then
|
||||
tbc(k) = j
|
||||
k=k+1
|
||||
computed(j) = .true.
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||||
myWorkload += comb_workload(j)
|
||||
print *, "filled ", j, "to reach tooth", last_full, "ending at", first_det_of_teeth(last_full+1)
|
||||
! print *, "filled ", j, "to reach tooth", last_full, "ending at", first_det_of_teeth(last_full+1)
|
||||
end if
|
||||
end do
|
||||
tbc(0) = k-1
|
||||
end if
|
||||
|
||||
if(myWorkload > maxWorkload .and. i >= 100) exit
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||||
end do
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine reorder_tbc(tbc)
|
||||
implicit none
|
||||
integer, intent(inout) :: tbc(0:N_det_generators)
|
||||
integer, intent(inout) :: tbc(0:size_tbc)
|
||||
logical, allocatable :: ltbc(:)
|
||||
integer :: i, ci
|
||||
|
||||
allocate(ltbc(N_det_generators))
|
||||
ltbc = .false.
|
||||
allocate(ltbc(size_tbc))
|
||||
ltbc(:) = .false.
|
||||
do i=1,tbc(0)
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||||
ltbc(tbc(i)) = .true.
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||||
end do
|
||||
|
||||
ci = 0
|
||||
do i=1,N_det_generators
|
||||
do i=1,size_tbc
|
||||
if(ltbc(i)) then
|
||||
ci += 1
|
||||
ci = ci+1
|
||||
tbc(ci) = i
|
||||
end if
|
||||
end do
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine get_comb(stato, dets)
|
||||
subroutine get_comb(stato, dets, ct)
|
||||
implicit none
|
||||
integer, intent(in) :: ct
|
||||
double precision, intent(in) :: stato
|
||||
integer, intent(out) :: dets(comb_teeth)
|
||||
integer, intent(out) :: dets(ct)
|
||||
double precision :: curs
|
||||
integer :: j
|
||||
integer, external :: pt2_find
|
||||
|
||||
curs = 1d0 - stato
|
||||
do j = comb_teeth, 1, -1
|
||||
dets(j) = pt2_find(curs, cweight)
|
||||
!DIR$ FORCEINLINE
|
||||
dets(j) = pt2_find(curs, pt2_cweight,size(pt2_cweight))
|
||||
curs -= comb_step
|
||||
end do
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine add_comb(comb, computed, tbc, workload)
|
||||
subroutine add_comb(comb, computed, tbc, stbc, ct)
|
||||
implicit none
|
||||
integer, intent(in) :: stbc, ct
|
||||
double precision, intent(in) :: comb
|
||||
logical, intent(inout) :: computed(N_det_generators)
|
||||
double precision, intent(inout) :: workload
|
||||
integer, intent(inout) :: tbc(0:N_det_generators)
|
||||
integer :: i, dets(comb_teeth)
|
||||
integer, intent(inout) :: tbc(0:stbc)
|
||||
integer :: i, k, l, dets(ct)
|
||||
|
||||
call get_comb(comb, dets)
|
||||
!DIR$ FORCEINLINE
|
||||
call get_comb(comb, dets, ct)
|
||||
|
||||
do i = 1, comb_teeth
|
||||
if(not(computed(dets(i)))) then
|
||||
tbc(0) += 1
|
||||
tbc(tbc(0)) = dets(i)
|
||||
workload += comb_workload(dets(i))
|
||||
computed(dets(i)) = .true.
|
||||
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 [ double precision, weight, (N_det_generators) ]
|
||||
&BEGIN_PROVIDER [ double precision, cweight, (N_det_generators) ]
|
||||
&BEGIN_PROVIDER [ double precision, comb_workload, (N_det_generators) ]
|
||||
BEGIN_PROVIDER [ double precision, pt2_weight, (N_det_generators) ]
|
||||
&BEGIN_PROVIDER [ double precision, pt2_cweight, (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 ]
|
||||
@ -432,39 +484,53 @@ end subroutine
|
||||
double precision :: norm_left, stato
|
||||
integer, external :: pt2_find
|
||||
|
||||
weight(1) = psi_coef_generators(1,1)**2
|
||||
cweight(1) = psi_coef_generators(1,1)**2
|
||||
pt2_weight(1) = psi_coef_generators(1,1)**2
|
||||
pt2_cweight(1) = psi_coef_generators(1,1)**2
|
||||
|
||||
do i=2,N_det_generators
|
||||
weight(i) = psi_coef_generators(i,1)**2
|
||||
cweight(i) = cweight(i-1) + psi_coef_generators(i,1)**2
|
||||
pt2_weight(i) = psi_coef_generators(i,1)**2
|
||||
pt2_cweight(i) = pt2_cweight(i-1) + psi_coef_generators(i,1)**2
|
||||
end do
|
||||
|
||||
weight = weight / cweight(N_det_generators)
|
||||
cweight = cweight / cweight(N_det_generators)
|
||||
comb_workload = 1d0 / dfloat(N_det_generators)
|
||||
pt2_weight = pt2_weight / pt2_cweight(N_det_generators)
|
||||
pt2_cweight = pt2_cweight / pt2_cweight(N_det_generators)
|
||||
|
||||
norm_left = 1d0
|
||||
|
||||
comb_step = 1d0/dfloat(comb_teeth)
|
||||
do i=1,N_det_generators
|
||||
if(weight(i)/norm_left < comb_step/2d0) then
|
||||
if(pt2_weight(i)/norm_left < comb_step*.5d0) then
|
||||
first_det_of_comb = i
|
||||
exit
|
||||
end if
|
||||
norm_left -= weight(i)
|
||||
norm_left -= pt2_weight(i)
|
||||
end do
|
||||
|
||||
comb_step = 1d0 / dfloat(comb_teeth) * (1d0 - cweight(first_det_of_comb-1))
|
||||
comb_step = (1d0 - pt2_cweight(first_det_of_comb-1)) * comb_step
|
||||
|
||||
stato = 1d0 - comb_step! + 1d-5
|
||||
do i=comb_teeth, 1, -1
|
||||
first_det_of_teeth(i) = pt2_find(stato, cweight)
|
||||
first_det_of_teeth(i) = pt2_find(stato, pt2_cweight, N_det_generators)
|
||||
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) stop "comb provider"
|
||||
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
|
||||
|
||||
|
||||
@ -124,7 +124,7 @@ subroutine push_pt2_results(zmq_socket_push, N, index, pt2_detail, task_id, ntas
|
||||
if(rc /= 4*ntask) stop "push"
|
||||
|
||||
! Activate is zmq_socket_push is a REQ
|
||||
! rc = f77_zmq_recv( zmq_socket_push, task_id(1), ntask*4, 0)
|
||||
rc = f77_zmq_recv( zmq_socket_push, task_id(1), ntask*4, 0)
|
||||
end subroutine
|
||||
|
||||
|
||||
@ -154,7 +154,7 @@ subroutine pull_pt2_results(zmq_socket_pull, N, index, pt2_detail, task_id, ntas
|
||||
if(rc /= 4*ntask) stop "pull"
|
||||
|
||||
! Activate is zmq_socket_pull is a REP
|
||||
! rc = f77_zmq_send( zmq_socket_pull, task_id(1), ntask*4, 0)
|
||||
rc = f77_zmq_send( zmq_socket_pull, task_id(1), ntask*4, 0)
|
||||
end subroutine
|
||||
|
||||
|
||||
|
||||
@ -115,7 +115,7 @@ subroutine push_selection_results(zmq_socket_push, pt2, b, task_id, ntask)
|
||||
if(rc /= 4*ntask) stop "push"
|
||||
|
||||
! Activate is zmq_socket_push is a REQ
|
||||
! rc = f77_zmq_recv( zmq_socket_push, task_id(1), ntask*4, 0)
|
||||
rc = f77_zmq_recv( zmq_socket_push, task_id(1), ntask*4, 0)
|
||||
end subroutine
|
||||
|
||||
|
||||
@ -149,7 +149,7 @@ subroutine pull_selection_results(zmq_socket_pull, pt2, val, det, N, task_id, nt
|
||||
if(rc /= 4*ntask) stop "pull"
|
||||
|
||||
! Activate is zmq_socket_pull is a REP
|
||||
! rc = f77_zmq_send( zmq_socket_pull, task_id(1), ntask*4, 0)
|
||||
rc = f77_zmq_send( zmq_socket_pull, task_id(1), ntask*4, 0)
|
||||
end subroutine
|
||||
|
||||
|
||||
|
||||
@ -1,5 +1,10 @@
|
||||
use bitmasks
|
||||
|
||||
BEGIN_PROVIDER [ integer, fragment_count ]
|
||||
implicit none
|
||||
fragment_count = (elec_alpha_num-n_core_orb)**2
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
double precision function integral8(i,j,k,l)
|
||||
implicit none
|
||||
@ -356,20 +361,6 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
|
||||
integer :: nb_count
|
||||
do s1=1,2
|
||||
do i1=N_holes(s1),1,-1 ! Generate low excitations first
|
||||
! will_compute = (subset == 0)
|
||||
! nb_count = 0
|
||||
! if (s1==1) then
|
||||
! nb_count = N_holes(1)-i1 + N_holes(2)
|
||||
! else
|
||||
! nb_count = N_holes(2)-i1
|
||||
! endif
|
||||
! maskInd = 12345
|
||||
! fragment_count = 400
|
||||
! subset = 3
|
||||
! nb_count = 100
|
||||
! if( nb_count >= (fragment_count - mod(maskInd+1, fragment_count) + subset-1) ) then
|
||||
! will_compute = .true.
|
||||
! end if
|
||||
|
||||
h1 = hole_list(i1,s1)
|
||||
call apply_hole(psi_det_generators(1,1,i_generator), s1,h1, pmask, ok, N_int)
|
||||
|
||||
@ -77,6 +77,7 @@ END_PROVIDER
|
||||
norm_psi_ref(j) += psi_ref_coef(i,j) * psi_ref_coef(i,j)
|
||||
enddo
|
||||
inv_norm_psi_ref(j) = 1.d0/(dsqrt(norm_psi_Ref(j)))
|
||||
print *, inv_norm_psi_ref(j)
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
@ -4,44 +4,95 @@
|
||||
implicit none
|
||||
integer :: i,j,k,l
|
||||
integer, allocatable :: idx(:)
|
||||
integer, allocatable :: holes_part(:,:)
|
||||
double precision, allocatable :: e_corr(:,:)
|
||||
double precision, allocatable :: accu(:)
|
||||
double precision, allocatable :: ihpsi_current(:)
|
||||
double precision, allocatable :: H_jj(:),H_jj_total(:),S2_jj(:)
|
||||
integer :: number_of_particles, number_of_holes, n_h,n_p
|
||||
allocate(e_corr(N_det_non_ref,N_states),ihpsi_current(N_states),accu(N_states),H_jj(N_det_non_ref),idx(0:N_det_non_ref))
|
||||
allocate(H_jj_total(N_det),S2_jj(N_det))
|
||||
allocate(holes_part(N_det,2))
|
||||
accu = 0.d0
|
||||
do i = 1, N_det_non_ref
|
||||
call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef_interm_norm, N_int, N_det_ref,&
|
||||
holes_part(i,1) = number_of_holes(psi_non_ref(1,1,i))
|
||||
holes_part(i,2) = number_of_particles(psi_non_ref(1,1,i))
|
||||
call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref,&
|
||||
size(psi_ref_coef_interm_norm,1), N_states,ihpsi_current)
|
||||
do j = 1, N_states
|
||||
e_corr(i,j) = psi_non_ref_coef_interm_norm(i,j) * ihpsi_current(j)
|
||||
e_corr(i,j) = psi_non_ref_coef(i,j) * ihpsi_current(j) * inv_norm_psi_ref(j)
|
||||
accu(j) += e_corr(i,j)
|
||||
enddo
|
||||
enddo
|
||||
print *, 'accu = ',accu
|
||||
double precision :: hjj,diag_h_mat_elem
|
||||
do i = 1, N_det_non_ref
|
||||
call filter_not_connected(psi_non_ref,psi_non_ref(1,1,i),N_int,N_det_non_ref,idx)
|
||||
H_jj(i) = 0.d0
|
||||
n_h = holes_part(i,1)
|
||||
n_p = holes_part(i,2)
|
||||
integer :: degree
|
||||
! do j = 1, N_det_non_ref
|
||||
! call get_excitation_degree(psi_non_ref(1,1,i),psi_non_ref(1,1,j),degree,N_int)
|
||||
! if(degree .gt. 2)then
|
||||
! if(n_h + holes_part(j,1) .gt. 2 .or. n_p + holes_part(j,2) .gt. 2 ) then
|
||||
! H_jj(i) += e_corr(j,1)
|
||||
! endif
|
||||
! endif
|
||||
! enddo
|
||||
call filter_not_connected(psi_non_ref,psi_non_ref(1,1,i),N_int,N_det_non_ref,idx)
|
||||
do j = 1, idx(0)
|
||||
if(n_h + holes_part(idx(j),1) .gt. 2 .or. n_p + holes_part(idx(j),2) .gt. 2 ) then
|
||||
H_jj(i) += e_corr(idx(j),1)
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do i=1,N_Det
|
||||
H_jj_total(i) = diag_h_mat_elem(psi_det(1,1,i),N_int)
|
||||
call get_s2(psi_det(1,1,i),psi_det(1,1,i),N_int,S2_jj(i))
|
||||
enddo
|
||||
do i=1, N_det_non_ref
|
||||
do i = 1, N_det_non_ref
|
||||
H_jj_total(idx_non_ref(i)) += H_jj(i)
|
||||
enddo
|
||||
|
||||
|
||||
print *, 'coef'
|
||||
call davidson_diag_hjj_sjj(psi_det,CI_eigenvectors_sc2_no_amp,H_jj_total,S2_jj,CI_electronic_energy_sc2_no_amp,size(CI_eigenvectors_sc2_no_amp,1),N_Det,N_states,N_states_diag,N_int,6)
|
||||
do i = 1, N_det
|
||||
hjj = diag_h_mat_elem(psi_det(1,1,i),N_int)
|
||||
! if(hjj<-210.d0)then
|
||||
! call debug_det(psi_det(1,1,i),N_int)
|
||||
! print *, CI_eigenvectors_sc2_no_amp((i),1),hjj, H_jj_total(i)
|
||||
! endif
|
||||
enddo
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
print *, 'ref',N_det_ref
|
||||
do i =1, N_det_ref
|
||||
call debug_det(psi_det(1,1,idx_ref(i)),N_int)
|
||||
print *, CI_eigenvectors_sc2_no_amp(idx_ref(i),1), H_jj_total(idx_ref(i))
|
||||
enddo
|
||||
print *, 'non ref',N_det_non_ref
|
||||
do i=1, N_det_non_ref
|
||||
hjj = diag_h_mat_elem(psi_non_ref(1,1,i),N_int)
|
||||
! print *, CI_eigenvectors_sc2_no_amp(idx_non_ref(i),1),H_jj_total(idx_non_ref(i)), H_jj(i)
|
||||
! if(dabs(CI_eigenvectors_sc2_no_amp(idx_non_ref(i),1)).gt.1.d-1)then
|
||||
! if(hjj<-210.d0)then
|
||||
! call debug_det(psi_det(1,1,idx_non_ref(i)),N_int)
|
||||
! write(*,'(10(F16.10,X))') CI_eigenvectors_sc2_no_amp(idx_non_ref(i),1),hjj, H_jj(i),H_jj_total(idx_non_ref(i))
|
||||
! endif
|
||||
enddo
|
||||
! do i = 1, N_det
|
||||
! print *, CI_eigenvectors_sc2_no_amp(i,1)
|
||||
! enddo
|
||||
do i=1,N_states_diag
|
||||
CI_eigenvectors_s2_sc2_no_amp(i) = S2_jj(i)
|
||||
enddo
|
||||
|
||||
deallocate(e_corr,ihpsi_current,accu,H_jj,idx,H_jj_total,s2_jj)
|
||||
deallocate(e_corr,ihpsi_current,accu,H_jj,idx,H_jj_total,s2_jj,holes_part)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, CI_energy_sc2_no_amp, (N_states_diag) ]
|
||||
|
||||
@ -1,9 +1,14 @@
|
||||
program pouet
|
||||
provide ao_bielec_integrals_in_map
|
||||
call bla
|
||||
end
|
||||
subroutine bla
|
||||
implicit none
|
||||
integer :: i
|
||||
do i = 1, 10
|
||||
call diagonalize_CI_sc2_no_amp
|
||||
TOUCH psi_coef
|
||||
enddo
|
||||
print *, "E+PT2 = ", ci_energy_sc2_no_amp(:)
|
||||
|
||||
end
|
||||
|
||||
@ -28,32 +28,32 @@ subroutine routine
|
||||
if(degree == 0)then
|
||||
print*,'Reference determinant '
|
||||
else
|
||||
call i_H_j(psi_det(1,1,i),psi_det(1,1,1),N_int,hij)
|
||||
call i_H_j(psi_det(1,1,i),psi_det(1,1,i),N_int,hij)
|
||||
call get_excitation(psi_det(1,1,1),psi_det(1,1,i),exc,degree,phase,N_int)
|
||||
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
||||
print*,'phase = ',phase
|
||||
if(degree == 1)then
|
||||
print*,'s1',s1
|
||||
print*,'h1,p1 = ',h1,p1
|
||||
if(s1 == 1)then
|
||||
norm_mono_a += dabs(psi_coef(i,1)/psi_coef(1,1))
|
||||
else
|
||||
norm_mono_b += dabs(psi_coef(i,1)/psi_coef(1,1))
|
||||
endif
|
||||
print*,'< h | Ka| p > = ',get_mo_bielec_integral(h1,list_act(1),list_act(1),p1,mo_integrals_map)
|
||||
double precision :: hmono,hdouble
|
||||
call i_H_j_verbose(psi_det(1,1,1),psi_det(1,1,i),N_int,hij,hmono,hdouble)
|
||||
print*,'hmono = ',hmono
|
||||
print*,'hdouble = ',hdouble
|
||||
print*,'hmono+hdouble = ',hmono+hdouble
|
||||
print*,'hij = ',hij
|
||||
else
|
||||
print*,'s1',s1
|
||||
print*,'h1,p1 = ',h1,p1
|
||||
print*,'s2',s2
|
||||
print*,'h2,p2 = ',h2,p2
|
||||
print*,'< h | Ka| p > = ',get_mo_bielec_integral(h1,h2,p1,p2,mo_integrals_map)
|
||||
endif
|
||||
! if(degree == 1)then
|
||||
! print*,'s1',s1
|
||||
! print*,'h1,p1 = ',h1,p1
|
||||
! if(s1 == 1)then
|
||||
! norm_mono_a += dabs(psi_coef(i,1)/psi_coef(1,1))
|
||||
! else
|
||||
! norm_mono_b += dabs(psi_coef(i,1)/psi_coef(1,1))
|
||||
! endif
|
||||
! print*,'< h | Ka| p > = ',get_mo_bielec_integral(h1,list_act(1),list_act(1),p1,mo_integrals_map)
|
||||
! double precision :: hmono,hdouble
|
||||
! call i_H_j_verbose(psi_det(1,1,1),psi_det(1,1,i),N_int,hij,hmono,hdouble)
|
||||
! print*,'hmono = ',hmono
|
||||
! print*,'hdouble = ',hdouble
|
||||
! print*,'hmono+hdouble = ',hmono+hdouble
|
||||
! print*,'hij = ',hij
|
||||
! else
|
||||
! print*,'s1',s1
|
||||
! print*,'h1,p1 = ',h1,p1
|
||||
! print*,'s2',s2
|
||||
! print*,'h2,p2 = ',h2,p2
|
||||
! print*,'< h | Ka| p > = ',get_mo_bielec_integral(h1,h2,p1,p2,mo_integrals_map)
|
||||
! endif
|
||||
|
||||
print*,'<Ref| H |D_I> = ',hij
|
||||
endif
|
||||
|
||||
@ -57,12 +57,12 @@ subroutine push_integrals(zmq_socket_push, n_integrals, buffer_i, buffer_value,
|
||||
endif
|
||||
|
||||
! Activate is zmq_socket_push is a REQ
|
||||
! integer :: idummy
|
||||
! rc = f77_zmq_recv( zmq_socket_push, idummy, 4, 0)
|
||||
! if (rc /= 4) then
|
||||
! print *, irp_here, ': f77_zmq_send( zmq_socket_push, idummy, 4, 0)'
|
||||
! stop 'error'
|
||||
! endif
|
||||
integer :: idummy
|
||||
rc = f77_zmq_recv( zmq_socket_push, idummy, 4, 0)
|
||||
if (rc /= 4) then
|
||||
print *, irp_here, ': f77_zmq_send( zmq_socket_push, idummy, 4, 0)'
|
||||
stop 'error'
|
||||
endif
|
||||
end
|
||||
|
||||
|
||||
@ -187,11 +187,11 @@ subroutine ao_bielec_integrals_in_map_collector
|
||||
rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)
|
||||
|
||||
! Activate if zmq_socket_pull is a REP
|
||||
! rc = f77_zmq_send( zmq_socket_pull, 0, 4, 0)
|
||||
! if (rc /= 4) then
|
||||
! print *, irp_here, ' : f77_zmq_send (zmq_socket_pull,...'
|
||||
! stop 'error'
|
||||
! endif
|
||||
rc = f77_zmq_send( zmq_socket_pull, 0, 4, 0)
|
||||
if (rc /= 4) then
|
||||
print *, irp_here, ' : f77_zmq_send (zmq_socket_pull,...'
|
||||
stop 'error'
|
||||
endif
|
||||
|
||||
|
||||
call insert_into_ao_integrals_map(n_integrals,buffer_i,buffer_value)
|
||||
|
||||
@ -73,10 +73,11 @@ subroutine map_load_from_disk(filename,map)
|
||||
implicit none
|
||||
character*(*), intent(in) :: filename
|
||||
type(map_type), intent(inout) :: map
|
||||
double precision :: x
|
||||
type(c_ptr) :: c_pointer(3)
|
||||
integer :: fd(3)
|
||||
integer*8 :: i,k
|
||||
integer :: n_elements
|
||||
integer*8 :: i,k, l
|
||||
integer :: n_elements, j
|
||||
|
||||
|
||||
|
||||
@ -95,7 +96,9 @@ subroutine map_load_from_disk(filename,map)
|
||||
call mmap(trim(filename)//'_consolidated_value', (/ map % n_elements /), integral_kind, fd(3), .True., c_pointer(3))
|
||||
call c_f_pointer(c_pointer(3),map % consolidated_value, (/ map % n_elements /))
|
||||
|
||||
l = 0_8
|
||||
k = 1_8
|
||||
x = 0.d0
|
||||
do i=0_8, map % map_size
|
||||
deallocate(map % map(i) % value)
|
||||
deallocate(map % map(i) % key)
|
||||
@ -106,9 +109,15 @@ subroutine map_load_from_disk(filename,map)
|
||||
k = map % consolidated_idx (i+2)
|
||||
map % map(i) % map_size = n_elements
|
||||
map % map(i) % n_elements = n_elements
|
||||
! Load memory from disk
|
||||
do j=1,n_elements
|
||||
x = x + map % map(i) % value(j)
|
||||
l = iand(l,map % map(i) % key(j))
|
||||
enddo
|
||||
enddo
|
||||
map % sorted = x>0 .or. l == 0_8
|
||||
map % n_elements = k-1
|
||||
map % sorted = .True.
|
||||
map % sorted = map % sorted .or. .True.
|
||||
map % consolidated = .True.
|
||||
|
||||
end
|
||||
|
||||
@ -235,8 +235,8 @@ function new_zmq_pull_socket()
|
||||
if (zmq_context == 0_ZMQ_PTR) then
|
||||
stop 'zmq_context is uninitialized'
|
||||
endif
|
||||
new_zmq_pull_socket = f77_zmq_socket(zmq_context, ZMQ_PULL)
|
||||
! new_zmq_pull_socket = f77_zmq_socket(zmq_context, ZMQ_REP)
|
||||
! new_zmq_pull_socket = f77_zmq_socket(zmq_context, ZMQ_PULL)
|
||||
new_zmq_pull_socket = f77_zmq_socket(zmq_context, ZMQ_REP)
|
||||
call omp_unset_lock(zmq_lock)
|
||||
if (new_zmq_pull_socket == 0_ZMQ_PTR) then
|
||||
stop 'Unable to create zmq pull socket'
|
||||
@ -312,8 +312,8 @@ function new_zmq_push_socket(thread)
|
||||
if (zmq_context == 0_ZMQ_PTR) then
|
||||
stop 'zmq_context is uninitialized'
|
||||
endif
|
||||
new_zmq_push_socket = f77_zmq_socket(zmq_context, ZMQ_PUSH)
|
||||
! new_zmq_push_socket = f77_zmq_socket(zmq_context, ZMQ_REQ)
|
||||
! new_zmq_push_socket = f77_zmq_socket(zmq_context, ZMQ_PUSH)
|
||||
new_zmq_push_socket = f77_zmq_socket(zmq_context, ZMQ_REQ)
|
||||
call omp_unset_lock(zmq_lock)
|
||||
if (new_zmq_push_socket == 0_ZMQ_PTR) then
|
||||
stop 'Unable to create zmq push socket'
|
||||
@ -696,8 +696,7 @@ subroutine add_task_to_taskserver(zmq_to_qp_run_socket,task)
|
||||
endif
|
||||
|
||||
rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 510, 0)
|
||||
message = trim(message(1:rc))
|
||||
if (trim(message) /= 'ok') then
|
||||
if (message(1:rc) /= 'ok') then
|
||||
print *, trim(task)
|
||||
print *, 'Unable to add the next task'
|
||||
stop -1
|
||||
@ -705,6 +704,47 @@ subroutine add_task_to_taskserver(zmq_to_qp_run_socket,task)
|
||||
|
||||
end
|
||||
|
||||
subroutine add_task_to_taskserver_send(zmq_to_qp_run_socket,task)
|
||||
use f77_zmq
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Get a task from the task server
|
||||
END_DOC
|
||||
integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
|
||||
character*(*), intent(in) :: task
|
||||
|
||||
integer :: rc, sze
|
||||
character*(512) :: message
|
||||
write(message,*) 'add_task '//trim(zmq_state)//' '//trim(task)
|
||||
|
||||
sze = len(trim(message))
|
||||
rc = f77_zmq_send(zmq_to_qp_run_socket, trim(message), sze, 0)
|
||||
if (rc /= sze) then
|
||||
print *, rc, sze
|
||||
print *, irp_here,': f77_zmq_send(zmq_to_qp_run_socket, trim(message), sze, 0)'
|
||||
stop 'error'
|
||||
endif
|
||||
|
||||
end
|
||||
|
||||
subroutine add_task_to_taskserver_recv(zmq_to_qp_run_socket)
|
||||
use f77_zmq
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Get a task from the task server
|
||||
END_DOC
|
||||
integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
|
||||
|
||||
integer :: rc, sze
|
||||
character*(512) :: message
|
||||
rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 510, 0)
|
||||
if (message(1:rc) /= 'ok') then
|
||||
print *, 'Unable to add the next task'
|
||||
stop -1
|
||||
endif
|
||||
|
||||
end
|
||||
|
||||
subroutine task_done_to_taskserver(zmq_to_qp_run_socket, worker_id, task_id)
|
||||
use f77_zmq
|
||||
implicit none
|
||||
@ -726,8 +766,7 @@ subroutine task_done_to_taskserver(zmq_to_qp_run_socket, worker_id, task_id)
|
||||
endif
|
||||
|
||||
rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 510, 0)
|
||||
message = trim(message(1:rc))
|
||||
if (trim(message) /= 'ok') then
|
||||
if (trim(message(1:rc)) /= 'ok') then
|
||||
print *, 'Unable to send task_done message'
|
||||
stop -1
|
||||
endif
|
||||
|
||||
Loading…
Reference in New Issue
Block a user