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https://github.com/QuantumPackage/qp2.git
synced 2024-09-12 02:38:31 +02:00
commit
659d095a56
@ -32,7 +32,7 @@ OPENMP : 1 ; Append OpenMP flags
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#
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#
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[OPT]
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[OPT]
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FC : -traceback
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FC : -traceback
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FCFLAGS : -mavx -axAVX -O2 -ip -ftz -g
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FCFLAGS : -mavx -O2 -ip -ftz -g
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# Profiling flags
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# Profiling flags
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#################
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#################
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@ -885,7 +885,9 @@ let run ~port =
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Zmq.Socket.send pair_socket @@ string_of_pub_state Stopped;
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Zmq.Socket.send pair_socket @@ string_of_pub_state Stopped;
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Thread.join pub_thread;
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Thread.join pub_thread;
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Zmq.Socket.close rep_socket
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Zmq.Socket.close pair_socket;
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Zmq.Socket.close rep_socket;
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Zmq.Context.terminate zmq_context
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@ -115,6 +115,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull
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integer, intent(in) :: N_in
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integer, intent(in) :: N_in
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! integer, intent(inout) :: N_in
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double precision, intent(in) :: relative_error, E(N_states)
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double precision, intent(in) :: relative_error, E(N_states)
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double precision, intent(out) :: pt2(N_states),error(N_states)
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double precision, intent(out) :: pt2(N_states),error(N_states)
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double precision, intent(out) :: variance(N_states),norm(N_states)
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double precision, intent(out) :: variance(N_states),norm(N_states)
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@ -136,7 +137,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
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PROVIDE psi_occ_pattern_hii det_to_occ_pattern
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PROVIDE psi_occ_pattern_hii det_to_occ_pattern
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endif
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endif
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if (N_det <= max(4,N_states)) then
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if (N_det <= max(4,N_states) .or. pt2_N_teeth < 2) then
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pt2=0.d0
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pt2=0.d0
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variance=0.d0
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variance=0.d0
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norm=0.d0
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norm=0.d0
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@ -99,6 +99,17 @@ subroutine run_selection_slave(thread,iproc,energy)
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ctask = ctask + 1
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ctask = ctask + 1
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end do
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end do
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if(ctask > 0) then
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call sort_selection_buffer(buf)
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! call merge_selection_buffers(buf,buf2)
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call push_selection_results(zmq_socket_push, pt2, variance, norm, buf, task_id(1), ctask)
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! buf%mini = buf2%mini
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pt2(:) = 0d0
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variance(:) = 0d0
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norm(:) = 0d0
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buf%cur = 0
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end if
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ctask = 0
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integer, external :: disconnect_from_taskserver
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integer, external :: disconnect_from_taskserver
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if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) == -1) then
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if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) == -1) then
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@ -52,7 +52,7 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
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rpt2(k) = pt2(k)/(1.d0 + norm(k))
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rpt2(k) = pt2(k)/(1.d0 + norm(k))
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enddo
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enddo
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avg = sum(rpt2(1:N_st)) / dble(N_st)
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avg = sum(rpt2(1:N_st)) / dble(N_st) - 1.d-32 ! Avoid future division by zero
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do k=1,N_st
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do k=1,N_st
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element = exp(dt*(rpt2(k)/avg -1.d0))
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element = exp(dt*(rpt2(k)/avg -1.d0))
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element = min(1.5d0 , element)
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element = min(1.5d0 , element)
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@ -61,7 +61,7 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
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pt2_match_weight(k) = product(memo_pt2(k,:))
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pt2_match_weight(k) = product(memo_pt2(k,:))
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enddo
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enddo
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avg = sum(variance(1:N_st)) / dble(N_st)
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avg = sum(variance(1:N_st)) / dble(N_st) + 1.d-32 ! Avoid future division by zero
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do k=1,N_st
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do k=1,N_st
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element = exp(dt*(variance(k)/avg -1.d0))
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element = exp(dt*(variance(k)/avg -1.d0))
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element = min(1.5d0 , element)
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element = min(1.5d0 , element)
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@ -325,7 +325,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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i = psi_bilinear_matrix_rows(l_a)
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i = psi_bilinear_matrix_rows(l_a)
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if (nt + exc_degree(i) <= 4) then
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if (nt + exc_degree(i) <= 4) then
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idx = psi_det_sorted_order(psi_bilinear_matrix_order(l_a))
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idx = psi_det_sorted_order(psi_bilinear_matrix_order(l_a))
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if (psi_average_norm_contrib_sorted(idx) > 1.d-12) then
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if (psi_average_norm_contrib_sorted(idx) > 0.d0) then
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indices(k) = idx
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indices(k) = idx
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k=k+1
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k=k+1
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endif
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endif
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@ -349,7 +349,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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idx = psi_det_sorted_order( &
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idx = psi_det_sorted_order( &
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psi_bilinear_matrix_order( &
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psi_bilinear_matrix_order( &
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psi_bilinear_matrix_transp_order(l_a)))
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psi_bilinear_matrix_transp_order(l_a)))
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if (psi_average_norm_contrib_sorted(idx) > 1.d-12) then
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if (psi_average_norm_contrib_sorted(idx) > 0.d0) then
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indices(k) = idx
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indices(k) = idx
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k=k+1
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k=k+1
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endif
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endif
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