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https://github.com/LCPQ/quantum_package
synced 2024-12-24 13:23:41 +01:00
Fixed sBK
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7fc89d857e
commit
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@ -15,8 +15,7 @@ END_PROVIDER
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integer :: i
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integer :: e
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e = elec_num - n_core_orb * 2
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pt2_n_tasks_max = 1+min((e*(e-1))/2, int(dsqrt(dble(N_det_generators)))/10)
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pt2_n_tasks_max = 1
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pt2_n_tasks_max = 1+min((e*(e-1))/2, int(dsqrt(dble(N_det_selectors)))/10)
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do i=1,N_det_generators
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if (maxval(dabs(psi_coef_sorted_gen(i,1:N_states))) > 0.001d0) then
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pt2_F(i) = pt2_n_tasks_max
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@ -30,7 +30,7 @@ END_PROVIDER
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pt2_N_teeth = 1
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else
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pt2_minDetInFirstTeeth = min(5, N_det_generators)
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do pt2_N_teeth=20,2,-1
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do pt2_N_teeth=100,2,-1
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if(testTeethBuilding(pt2_minDetInFirstTeeth, pt2_N_teeth)) exit
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end do
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end if
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@ -89,7 +89,7 @@ logical function testTeethBuilding(minF, N)
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end function
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BEGIN_PROVIDER[ integer, dress_N_cp_max ]
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dress_N_cp_max = 64
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dress_N_cp_max = 28
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END_PROVIDER
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BEGIN_PROVIDER[integer, pt2_J, (N_det_generators)]
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@ -102,6 +102,7 @@ END_PROVIDER
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pt2_J = pt2_J_
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dress_R1 = dress_R1_
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!return
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do m=1,dress_N_cp
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nmov = 0
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@ -209,6 +210,11 @@ END_PROVIDER
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enddo
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dress_N_cp = m-1
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if (dress_N_cp == 0) then
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print *, irp_here, 'dress_N_cp = 0'
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stop -1
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endif
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dress_R1_(dress_N_cp) = N_j
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dress_M_m(dress_N_cp) = N_c
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!!!!!!!!!!!!!!
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@ -510,6 +516,7 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
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more = 1
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do while (.not. found)
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print *, 'm, dotfm', m, dot_f(m)
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if(dot_f(m) == 0) then
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E0 = 0
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do i=dress_dot_n_0(m),1,-1
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@ -527,16 +534,17 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
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end do
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end do
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t = dress_dot_t(m)
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!print *, 'm dressncp', m, dress_N_cp
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avg = E0 + S(t) / dble(c)
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if (c > 2) then
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eqt = dabs((S2(t) / c) - (S(t)/c)**2)
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eqt = sqrt(eqt / (dble(c)-1.5d0))
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error = eqt
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error = sqrt(eqt / (dble(c)-1.5d0))
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time = omp_get_wtime()
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print '(G10.3, 2X, F16.10, 2X, G16.3, 2X, F16.4, A20)', c, avg+E(istate), eqt, time-time0, ''
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print '(G10.3, 2X, F16.10, 2X, G16.3, 2X, F16.4, A20)', c, avg+E(istate), error, time-time0, ''
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else if ( m==dress_N_cp ) then
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error = 0.d0
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else
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eqt = 1.d0
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error = eqt
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error =1.d0
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endif
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m += 1
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if(dabs(error / avg) <= relative_error) then
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@ -36,7 +36,7 @@ subroutine run_dress_slave(thread,iproce,energy)
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! integer(kind=OMP_LOCK_KIND) :: lck_det(0:pt2_N_teeth+1)
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! integer(kind=OMP_LOCK_KIND) :: lck_sto(dress_N_cp)
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double precision :: fac
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integer :: ending
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integer :: ending, ending_tmp
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integer, external :: zmq_get_dvector, zmq_get_int
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! double precision, external :: omp_get_wtime
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double precision :: time, time0
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@ -96,7 +96,8 @@ subroutine run_dress_slave(thread,iproce,energy)
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call push_dress_results(zmq_socket_push, 0, 0, edI_task, edI_index, breve_delta_m, task_buf, ntask_buf)
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end if
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!$OMP FLUSH
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m=0
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!$OMP BARRIER
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do while( (cp_done > cp_sent) .or. (m /= dress_N_cp+1) )
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!$OMP CRITICAL (send)
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if(ntask_tbd == 0) then
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@ -116,13 +117,13 @@ subroutine run_dress_slave(thread,iproce,energy)
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ntask_tbd -= 1
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else
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m = dress_N_cp + 1
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i= zmq_get_int(zmq_to_qp_run_socket, worker_id, "ending", ending)
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if (zmq_get_int(zmq_to_qp_run_socket, worker_id, "ending", ending_tmp) /= -1) then
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ending = ending_tmp
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endif
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end if
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will_send = 0
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cp_max(iproc) = m
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! print *, cp_max(:)
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! print *, ''
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cp_done = minval(cp_max)-1
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if(cp_done > cp_sent) then
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will_send = cp_sent + 1
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@ -147,6 +148,7 @@ subroutine run_dress_slave(thread,iproce,energy)
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edI_index(n_tasks) = i
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end if
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end do
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write(0,*) 'will send', will_send, n_tasks
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call push_dress_results(zmq_socket_push, will_send, sum_f, edI_task, edI_index, &
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breve_delta_m, task_buf, n_tasks)
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end if
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@ -160,7 +162,6 @@ subroutine run_dress_slave(thread,iproce,energy)
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time0 = omp_get_wtime()
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call alpha_callback(breve_delta_m, i_generator, subset, pt2_F(i_generator), iproc)
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time = omp_get_wtime()
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!print '(I0.11, I4, A12, F12.3)', i_generator, subset, "GREPMETIME", time-time0
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t = dress_T(i_generator)
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!$OMP CRITICAL(t_crit)
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@ -200,7 +201,6 @@ subroutine run_dress_slave(thread,iproce,energy)
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ntask_buf = 0
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end if
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end if
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!$OMP FLUSH
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end do
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!$OMP BARRIER
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@ -208,11 +208,11 @@ subroutine run_dress_slave(thread,iproce,energy)
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call push_dress_results(zmq_socket_push, 0, 0, edI_task, edI_index, breve_delta_m, task_buf, ntask_buf)
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ntask_buf = 0
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end if
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!$OMP SINGLE
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if(purge_task_id /= 0) then
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do while(ending == dress_N_cp+1)
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!$OMP SINGLE
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if(purge_task_id /= 0) then
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do while (zmq_get_int(zmq_to_qp_run_socket, worker_id, "ending", ending) == -1)
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call sleep(1)
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i= zmq_get_int(zmq_to_qp_run_socket, worker_id, "ending", ending)
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end do
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will_send = ending
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