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https://github.com/LCPQ/quantum_package
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real(4) dressing restored
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@ -99,10 +99,10 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
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allocate (indices(N_det), &
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exc_degree(max(N_det_alpha_unique,N_det_beta_unique)))
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PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
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PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
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PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
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PROVIDE psi_bilinear_matrix_transp_order
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!PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
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!PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
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!PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
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!PROVIDE psi_bilinear_matrix_transp_order
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k=1
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do i=1,N_det_alpha_unique
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@ -46,14 +46,11 @@ subroutine run_wf
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! Selection
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! ---------
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call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states)
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PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
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PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
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PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
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PROVIDE psi_bilinear_matrix_transp_order
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!!$OMP PARALLEL PRIVATE(i)
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!i = omp_get_thread_num()
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! call dress_slave_tcp(i+1, energy)
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@ -227,8 +227,13 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
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if(floop) then
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call wall_time(time)
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print *, "FIRST PULL", time-time0
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time0 = time
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floop = .false.
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end if
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if(cur_cp == -1 .and. ind == N_det_generators) then
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call wall_time(time)
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print *, "FINISHED_CPL", N_cp-1, time-time0
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end if
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if(cur_cp == -1) then
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@ -260,7 +265,9 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
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end if
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if(agreg_for_cp(cur_cp) /= needed_by_cp(cur_cp)) cycle
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print *, "FINISHED CP", cur_cp
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call wall_time(time)
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print *, "FINISHED_CP", cur_cp, time-time0
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double precision :: su, su2, eqt, avg, E0, val
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integer, external :: zmq_abort
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@ -282,10 +289,9 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
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E0 = E0 + dress_detail(istate, first_det_of_teeth(cp_first_tooth(cur_cp))) * (1d0-fractage(cp_first_tooth(cur_cp)))
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end if
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call wall_time(time)
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print '(2X, F16.7, 2X, G16.3, 2X, F16.4, A20)', avg+E(istate)+E0, eqt, time-time0, ''
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if ((dabs(eqt) < relative_error .and. cps_N(cur_cp) >= 30) .or. cur_cp == N_cp-4) then
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if ((dabs(eqt) < relative_error .and. cps_N(cur_cp) >= 30) .or. cur_cp == N_cp) then
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! Termination
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print *, "TERMINATE"
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if (zmq_abort(zmq_to_qp_run_socket) == -1) then
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@ -347,7 +353,7 @@ end function
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! gen_per_cp : number of generators per checkpoint
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END_DOC
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comb_teeth = 64
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N_cps_max = 32
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N_cps_max = 16
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gen_per_cp = (N_det_generators / N_cps_max) + 1
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END_PROVIDER
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@ -374,7 +380,6 @@ END_PROVIDER
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integer :: nfiller, lfiller, cfiller
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logical :: fracted
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integer :: first_suspect
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first_suspect = 1
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@ -394,11 +399,13 @@ END_PROVIDER
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tooth_reduce = 0
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integer :: fragsize
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fragsize = N_det_generators / ((N_cps_max+1)*(N_cps_max+2)/2)
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fragsize = N_det_generators / ((N_cps_max-1+1)*(N_cps_max-1+2)/2)
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print *, "FRAGSIZE", fragsize
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do i=1,N_cps_max
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cp_limit(i) = fragsize * i * (i+1) / 2
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end do
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cp_limit(N_cps_max) = N_det*2
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print *, "CP_LIMIT", cp_limit
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N_dress_jobs = first_det_of_comb - 1
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@ -413,12 +420,14 @@ END_PROVIDER
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lfiller = 1
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nfiller = 1
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do i=1,N_det_generators
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!print *, i, N_dress_jobs
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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, cps(1, cur_cp), N_dress_jobs, dress_jobs)
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!if(N_dress_jobs / gen_per_cp > (cur_cp-1) .or. N_dress_jobs == N_det_generators) then
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if(N_dress_jobs > cp_limit(cur_cp) .or. N_dress_jobs == N_det_generators) then
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print *, "END CUR_CP", cur_cp, N_dress_jobs
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first_cp(cur_cp+1) = N_dress_jobs
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done_cp_at(N_dress_jobs) = cur_cp
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cps_N(cur_cp) = dfloat(i)
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@ -427,16 +436,35 @@ END_PROVIDER
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cur_cp += 1
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end if
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if (N_dress_jobs == N_det_generators) exit
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if (N_dress_jobs == N_det_generators) then
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exit
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end if
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end if
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!!!!!!!!!!!!!!!!!!!!!!!!
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if(.FALSE.) then
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do l=first_suspect,N_det_generators
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if((.not. computed(l))) then
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N_dress_jobs+=1
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dress_jobs(N_dress_jobs) = l
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computed(l) = .true.
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first_suspect = l
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exit
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end if
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end do
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if (N_dress_jobs == N_det_generators) exit
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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ELSE
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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do l=first_suspect,N_det_generators
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if((.not. computed(l)) .and. (.not. comp_filler(l))) exit
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end do
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first_suspect = l
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if(l > N_det_generators) exit
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if(l > N_det_generators) cycle
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cfiller = tooth_of_det(l)
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cfiller = tooth_of_det(l)-1
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if(cfiller > lfiller) then
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do j=1,nfiller-1
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if(.not. computed(filler(j))) then
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@ -454,6 +482,8 @@ END_PROVIDER
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nfiller += 1
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end if
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comp_filler(l) = .True.
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end if
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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enddo
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@ -463,9 +493,10 @@ END_PROVIDER
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dress_jobs(k) = filler(j)
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N_dress_jobs = k
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end if
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computed(filler(j)) = .true.
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computed(filler(j)) = .true.
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end do
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N_cp = cur_cp
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if(N_dress_jobs /= N_det_generators .or. N_cp > N_cps_max) then
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@ -48,7 +48,6 @@ subroutine run_dress_slave(thread,iproce,energy)
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double precision :: fac
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if(iproce /= 0) stop "RUN DRESS SLAVE is OMP"
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allocate(delta_det(N_states, N_det, 0:comb_teeth+1, 2))
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@ -81,6 +80,9 @@ subroutine run_dress_slave(thread,iproce,energy)
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send = .false.
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done_for = 0
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double precision :: hij, sij
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call i_h_j_s2(psi_det(1,1,1),psi_det(1,1,2),N_int,hij, sij)
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print *, E0_denominator(1)
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!$OMP PARALLEL DEFAULT(SHARED) &
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!$OMP PRIVATE(int_buf, double_buf, det_buf, delta_ij_loc, task, task_id) &
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!$OMP PRIVATE(lastSendable, toothMwen, fracted, fac) &
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@ -209,10 +211,12 @@ subroutine run_dress_slave(thread,iproce,energy)
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do i=0,comb_teeth+1
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call omp_destroy_lock(lck_det(i))
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end do
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stop
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end subroutine
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subroutine push_dress_results(zmq_socket_push, ind, cur_cp, delta_loc, int_buf, double_buf, det_buf, N_bufi, task_id)
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use f77_zmq
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implicit none
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@ -228,10 +232,9 @@ subroutine push_dress_results(zmq_socket_push, ind, cur_cp, delta_loc, int_buf,
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integer, intent(in) :: ind, cur_cp, task_id
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integer :: rc, i, j, k, l
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double precision :: contrib(N_states)
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real(4), allocatable :: r4buf(:,:,:)
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rc = f77_zmq_send( zmq_socket_push, ind, 4, ZMQ_SNDMORE)
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rc = f77_zmq_send( zmq_socket_push, ind, 4, ZMQ_SNDMORE)
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if(rc /= 4) stop "push"
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rc = f77_zmq_send( zmq_socket_push, cur_cp, 4, ZMQ_SNDMORE)
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@ -239,14 +242,22 @@ subroutine push_dress_results(zmq_socket_push, ind, cur_cp, delta_loc, int_buf,
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if(cur_cp /= -1) then
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rc = f77_zmq_send( zmq_socket_push, delta_loc(1,1,1), 8*N_states*N_det, ZMQ_SNDMORE)
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if(rc /= 8*N_states*N_det) stop "push"
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allocate(r4buf(N_states, N_det, 2))
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do i=1,2
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do j=1,N_det
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do k=1,N_states
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r4buf(k,j,i) = real(delta_loc(k,j,i), 4)
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end do
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end do
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end do
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rc = f77_zmq_send( zmq_socket_push, delta_loc(1,1,2), 8*N_states*N_det, ZMQ_SNDMORE)
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if(rc /= 8*N_states*N_det) stop "push"
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rc = f77_zmq_send( zmq_socket_push, r4buf(1,1,1), 4*N_states*N_det, ZMQ_SNDMORE)
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if(rc /= 4*N_states*N_det) stop "push"
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rc = f77_zmq_send( zmq_socket_push, r4buf(1,1,2), 4*N_states*N_det, ZMQ_SNDMORE)
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if(rc /= 4*N_states*N_det) stop "push"
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else
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contrib = 0d0
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do i=1,N_det
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contrib(:) += delta_loc(:,i, 1) * psi_coef(i, :)
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end do
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@ -255,7 +266,7 @@ subroutine push_dress_results(zmq_socket_push, ind, cur_cp, delta_loc, int_buf,
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if(rc /= 8*N_states) stop "push"
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N_buf = N_bufi
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!N_buf = (/0,1,0/)
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N_buf = (/0,1,0/)
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rc = f77_zmq_send( zmq_socket_push, N_buf, 4*3, ZMQ_SNDMORE)
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if(rc /= 4*3) stop "push5"
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@ -294,6 +305,11 @@ IRP_ENDIF
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end subroutine
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BEGIN_PROVIDER [ real(4), real4buf, (N_states, N_det, 2) ]
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END_PROVIDER
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subroutine pull_dress_results(zmq_socket_pull, ind, cur_cp, delta_loc, int_buf, double_buf, det_buf, N_buf, task_id, contrib)
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use f77_zmq
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implicit none
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@ -308,8 +324,6 @@ subroutine pull_dress_results(zmq_socket_pull, ind, cur_cp, delta_loc, int_buf,
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integer :: rc, i, j, k
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integer, intent(out) :: N_buf(3)
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rc = f77_zmq_recv( zmq_socket_pull, ind, 4, 0)
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if(rc /= 4) stop "pulla"
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@ -320,11 +334,21 @@ subroutine pull_dress_results(zmq_socket_pull, ind, cur_cp, delta_loc, int_buf,
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if(cur_cp /= -1) then
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rc = f77_zmq_recv( zmq_socket_pull, delta_loc(1,1,1), N_states*8*N_det, 0)
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if(rc /= 8*N_states*N_det) stop "pullc"
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rc = f77_zmq_recv( zmq_socket_pull, delta_loc(1,1,2), N_states*8*N_det, 0)
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if(rc /= 8*N_states*N_det) stop "pulld"
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rc = f77_zmq_recv( zmq_socket_pull, real4buf(1,1,1), N_states*4*N_det, 0)
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if(rc /= 4*N_states*N_det) stop "pullc"
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rc = f77_zmq_recv( zmq_socket_pull, real4buf(1,1,2), N_states*4*N_det, 0)
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if(rc /= 4*N_states*N_det) stop "pulld"
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do i=1,2
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!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(j,k)
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do j=1,N_det
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do k=1,N_states
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delta_loc(k,j,i) = real(real4buf(k,j,i), 8)
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end do
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end do
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end do
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else
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rc = f77_zmq_recv( zmq_socket_pull, contrib, 8*N_states, 0)
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if(rc /= 8*N_states) stop "pullc"
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@ -283,7 +283,7 @@ subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,delta_ij_loc, i_gen, minili
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haa = diag_H_mat_elem_fock(psi_det_generators(1,1,i_gen),alpha,fock_diag_tmp_(1,1,iproc),N_int)
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haa = diag_H_mat_elem_fock(psi_det_generators(1,1,i_gen),alpha,fock_diag_tmp_(1,1,iproc),N_int)
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call dress_with_alpha_(Nstates, Ndet, Nint, delta_ij_loc, minilist, det_minilist, n_minilist, alpha, haa, contrib, c_alpha, iproc)
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