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https://github.com/QuantumPackage/qp2.git
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Removed eI
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622aee8bf5
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@ -242,8 +242,8 @@ subroutine ZMQ_pt2(E, pt2_data, relative_error, N_in)
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mem_collector = 8.d0 * & ! bytes
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( 1.d0*pt2_n_tasks_max & ! task_id, index
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+ 0.635d0*N_det_generators & ! f,d
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+ 3.d0*N_det_generators*N_states & ! eI, vI, nI
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+ pt2_n_tasks_max*pt2_type_size(N_states)/8 & ! pt2_data_task
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+ N_det_generators*pt2_type_size(N_states)/8 & ! pt2_data_I
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+ 4.d0*(pt2_N_teeth+1) & ! S, S2, T2, T3
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+ 1.d0*(N_int*2.d0*N + N) & ! selection buffer
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+ 1.d0*(N_int*2.d0*N + N) & ! sort selection buffer
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@ -360,9 +360,10 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, b, N_)
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integer, intent(in) :: N_
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type(pt2_type), allocatable :: pt2_data_task(:)
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double precision, allocatable :: eI(:,:), Se(:), Se2(:)
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double precision, allocatable :: vI(:,:), Sv(:), Sv2(:)
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double precision, allocatable :: nI(:,:), Sn(:), Sn2(:)
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type(pt2_type), allocatable :: pt2_data_I(:)
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type(pt2_type), allocatable :: pt2_data_S(:)
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type(pt2_type), allocatable :: pt2_data_S2(:)
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type(pt2_type) :: pt2_data_teeth
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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, external :: zmq_delete_tasks_async_send
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@ -370,6 +371,8 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, b, N_)
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integer, external :: zmq_abort
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integer, external :: pt2_find_sample_lr
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PROVIDE pt2_stoch_istate
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integer :: more, n, i, p, c, t, n_tasks, U
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integer, allocatable :: task_id(:)
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integer, allocatable :: index(:)
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@ -400,12 +403,9 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, b, N_)
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allocate(task_id(pt2_n_tasks_max), index(pt2_n_tasks_max), f(N_det_generators))
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allocate(d(N_det_generators+1))
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allocate(pt2_data_task(pt2_n_tasks_max))
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allocate(eI(N_states, N_det_generators))
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allocate(vI(N_states, N_det_generators))
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allocate(nI(N_states, N_det_generators))
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allocate(Se(pt2_N_teeth+1), Se2(pt2_N_teeth+1))
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allocate(Sv(pt2_N_teeth+1), Sv2(pt2_N_teeth+1))
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allocate(Sn(pt2_N_teeth+1), Sn2(pt2_N_teeth+1))
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allocate(pt2_data_I(N_det_generators))
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allocate(pt2_data_S(pt2_N_teeth+1))
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allocate(pt2_data_S2(pt2_N_teeth+1))
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@ -417,18 +417,19 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, b, N_)
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pt2_data % pt2_err(pt2_stoch_istate) = huge(1.)
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pt2_data % variance(pt2_stoch_istate) = huge(1.)
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pt2_data % norm2(pt2_stoch_istate) = 0.d0
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Se(:) = 0d0
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Sv(:) = 0d0
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Sn(:) = 0d0
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Se2(:) = 0d0
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Sv2(:) = 0d0
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Sn2(:) = 0d0
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n = 1
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t = 0
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U = 0
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eI(:,:) = 0d0
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vI(:,:) = 0d0
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nI(:,:) = 0d0
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do i=1,pt2_n_tasks_max
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call pt2_alloc(pt2_data_task(i),N_states)
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enddo
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do i=1,pt2_N_teeth+1
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call pt2_alloc(pt2_data_S(i),N_states)
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call pt2_alloc(pt2_data_S2(i),N_states)
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enddo
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do i=1,N_det_generators
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call pt2_alloc(pt2_data_I(i),N_states)
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enddo
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f(:) = pt2_F(:)
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d(:) = .false.
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n_tasks = 0
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@ -456,9 +457,9 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, b, N_)
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v0 = 0.d0
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n0 = 0.d0
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do i=pt2_n_0(t),1,-1
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E0 += eI(pt2_stoch_istate, i)
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v0 += vI(pt2_stoch_istate, i)
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n0 += nI(pt2_stoch_istate, i)
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E0 += pt2_data_I(i) % pt2(pt2_stoch_istate)
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v0 += pt2_data_I(i) % variance(pt2_stoch_istate)
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n0 += pt2_data_I(i) % norm2(pt2_stoch_istate)
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end do
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else
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exit
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@ -468,26 +469,19 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, b, N_)
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! Add Stochastic part
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c = pt2_R(n)
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if(c > 0) then
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!print *, 'c>0'
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x = 0d0
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x2 = 0d0
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x3 = 0d0
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call pt2_alloc(pt2_data_teeth,N_states)
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do p=pt2_N_teeth, 1, -1
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v = pt2_u_0 + pt2_W_T * (pt2_u(c) + dble(p-1))
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i = pt2_find_sample_lr(v, pt2_cW,pt2_n_0(p),pt2_n_0(p+1))
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x += eI(pt2_stoch_istate, i) * pt2_W_T / pt2_w(i)
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x2 += vI(pt2_stoch_istate, i) * pt2_W_T / pt2_w(i)
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x3 += nI(pt2_stoch_istate, i) * pt2_W_T / pt2_w(i)
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Se(p) += x
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Sv(p) += x2
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Sn(p) += x3
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Se2(p) += x*x
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Sv2(p) += x2*x2
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Sn2(p) += x3*3
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call pt2_add ( pt2_data_teeth, pt2_W_T / pt2_w(i), pt2_data_I(i) )
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call pt2_add ( pt2_data_S(p), 1.d0, pt2_data_teeth )
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call pt2_add2( pt2_data_S2(p), 1.d0, pt2_data_teeth )
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end do
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avg = E0 + Se(t) / dble(c)
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avg2 = v0 + Sv(t) / dble(c)
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avg3 = n0 + Sn(t) / dble(c)
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call pt2_dealloc(pt2_data_teeth)
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avg = E0 + pt2_data_S(t) % pt2(pt2_stoch_istate) / dble(c)
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avg2 = v0 + pt2_data_S(t) % variance(pt2_stoch_istate) / dble(c)
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avg3 = n0 + pt2_data_S(t) % norm2(pt2_stoch_istate) / dble(c)
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if ((avg /= 0.d0) .or. (n == N_det_generators) ) then
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do_exit = .true.
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endif
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@ -500,18 +494,19 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, b, N_)
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call wall_time(time)
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! 1/(N-1.5) : see Brugger, The American Statistician (23) 4 p. 32 (1969)
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if(c > 2) then
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eqt = dabs((Se2(t) / c) - (Se(t)/c)**2) ! dabs for numerical stability
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eqt = dabs((pt2_data_S2(t) % pt2(pt2_stoch_istate) / c) - (pt2_data_S(t) % pt2(pt2_stoch_istate)/c)**2) ! dabs for numerical stability
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eqt = sqrt(eqt / (dble(c) - 1.5d0))
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pt2_data % pt2_err(pt2_stoch_istate) = eqt
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eqt = dabs((Sv2(t) / c) - (Sv(t)/c)**2) ! dabs for numerical stability
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eqt = dabs((pt2_data_S2(t) % variance(pt2_stoch_istate) / c) - (pt2_data_S(t) % variance(pt2_stoch_istate)/c)**2) ! dabs for numerical stability
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eqt = sqrt(eqt / (dble(c) - 1.5d0))
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pt2_data % variance_err(pt2_stoch_istate) = eqt
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eqt = dabs((Sn2(t) / c) - (Sn(t)/c)**2) ! dabs for numerical stability
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eqt = dabs((pt2_data_S2(t) % norm2(pt2_stoch_istate) / c) - (pt2_data_S(t) % norm2(pt2_stoch_istate)/c)**2) ! dabs for numerical stability
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eqt = sqrt(eqt / (dble(c) - 1.5d0))
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pt2_data % norm2_err(pt2_stoch_istate) = eqt
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if ((time - time1 > 1.d0) .or. (n==N_det_generators)) then
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time1 = time
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print '(G10.3, 2X, F16.10, 2X, G10.3, 2X, F14.10, 2X, F14.10, 2X, F10.4, A10)', c, avg+E, eqt, avg2, avg3, time-time0, ''
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@ -544,16 +539,22 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, b, N_)
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stop 'PT2: Unable to delete tasks (send)'
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endif
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do i=1,n_tasks
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if(index(i).gt.size(eI,2).or.index(i).lt.1)then
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if(index(i).gt.size(pt2_data_I,1).or.index(i).lt.1)then
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print*,'PB !!!'
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print*,'If you see this, send a bug report with the following content'
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print*,irp_here
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print*,'i,index(i),size(ei,2) = ',i,index(i),size(ei,2)
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print*,'i,index(i),size(pt2_data_I,1) = ',i,index(i),size(pt2_data_I,1)
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stop -1
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endif
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eI(1:N_states, index(i)) += pt2_data_task(i) % pt2(1:N_states)
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vI(1:N_states, index(i)) += pt2_data_task(i) % variance(1:N_states)
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nI(1:N_states, index(i)) += pt2_data_task(i) % norm2(1:N_states)
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! print *, pt2_data_I(index(i))%pt2
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! print *, pt2_data_I(index(i))%variance
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! print *, pt2_data_I(index(i))%norm2
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! print *, ''
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! print *, pt2_data_task(i)%pt2
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! print *, pt2_data_task(i)%variance
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! print *, pt2_data_task(i)%norm2
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! print *, ''
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call pt2_add(pt2_data_I(index(i)),1.d0,pt2_data_task(i))
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f(index(i)) -= 1
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end do
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do i=1, b2%cur
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@ -566,6 +567,16 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, b, N_)
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endif
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end if
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end do
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do i=1,N_det_generators
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call pt2_dealloc(pt2_data_I(i))
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enddo
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do i=1,pt2_N_teeth+1
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call pt2_dealloc(pt2_data_S(i))
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call pt2_dealloc(pt2_data_S2(i))
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enddo
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do i=1,pt2_n_tasks_max
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call pt2_dealloc(pt2_data_task(i))
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enddo
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!print *, 'deleting b2'
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call delete_selection_buffer(b2)
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!print *, 'sorting b'
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@ -50,25 +50,51 @@ subroutine pt2_dealloc(pt2_data)
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)
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end subroutine
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subroutine pt2_add(p1, p2)
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subroutine pt2_add(p1, w, p2)
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implicit none
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use selection_types
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BEGIN_DOC
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! p1 += p2
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! p1 += w * p2
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END_DOC
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type(pt2_type), intent(inout) :: p1
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double precision, intent(in) :: w
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type(pt2_type), intent(in) :: p2
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p1 % pt2(:) += p2 % pt2(:)
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p1 % pt2_err(:) += p2 % pt2_err(:)
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p1 % rpt2(:) += p2 % rpt2(:)
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p1 % rpt2_err(:) += p2 % rpt2_err(:)
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p1 % variance(:) += p2 % variance(:)
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p1 % variance_err(:) += p2 % variance_err(:)
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p1 % norm2(:) += p2 % norm2(:)
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p1 % norm2_err(:) += p2 % norm2_err(:)
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p1 % overlap(:,:) += p2 % overlap(:,:)
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p1 % overlap_err(:,:) += p2 % overlap_err(:,:)
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p1 % pt2(:) = p1 % pt2(:) + w * p2 % pt2(:)
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p1 % pt2_err(:) = p1 % pt2_err(:) + w * p2 % pt2_err(:)
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p1 % rpt2(:) = p1 % rpt2(:) + w * p2 % rpt2(:)
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p1 % rpt2_err(:) = p1 % rpt2_err(:) + w * p2 % rpt2_err(:)
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p1 % variance(:) = p1 % variance(:) + w * p2 % variance(:)
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p1 % variance_err(:) = p1 % variance_err(:) + w * p2 % variance_err(:)
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p1 % norm2(:) = p1 % norm2(:) + w * p2 % norm2(:)
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p1 % norm2_err(:) = p1 % norm2_err(:) + w * p2 % norm2_err(:)
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p1 % overlap(:,:) = p1 % overlap(:,:) + w * p2 % overlap(:,:)
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p1 % overlap_err(:,:) = p1 % overlap_err(:,:) + w * p2 % overlap_err(:,:)
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end subroutine
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subroutine pt2_add2(p1, w, p2)
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implicit none
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use selection_types
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BEGIN_DOC
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! p1 += w * p2**2
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END_DOC
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type(pt2_type), intent(inout) :: p1
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double precision, intent(in) :: w
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type(pt2_type), intent(in) :: p2
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p1 % pt2(:) = p1 % pt2(:) + w * p2 % pt2(:) * p2 % pt2(:)
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p1 % pt2_err(:) = p1 % pt2_err(:) + w * p2 % pt2_err(:) * p2 % pt2_err(:)
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p1 % rpt2(:) = p1 % rpt2(:) + w * p2 % rpt2(:) * p2 % rpt2(:)
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p1 % rpt2_err(:) = p1 % rpt2_err(:) + w * p2 % rpt2_err(:) * p2 % rpt2_err(:)
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p1 % variance(:) = p1 % variance(:) + w * p2 % variance(:) * p2 % variance(:)
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p1 % variance_err(:) = p1 % variance_err(:) + w * p2 % variance_err(:) * p2 % variance_err(:)
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p1 % norm2(:) = p1 % norm2(:) + w * p2 % norm2(:) * p2 % norm2(:)
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p1 % norm2_err(:) = p1 % norm2_err(:) + w * p2 % norm2_err(:) * p2 % norm2_err(:)
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p1 % overlap(:,:) = p1 % overlap(:,:) + w * p2 % overlap(:,:) * p2 % overlap(:,:)
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p1 % overlap_err(:,:) = p1 % overlap_err(:,:) + w * p2 % overlap_err(:,:) * p2 % overlap_err(:,:)
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end subroutine
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@ -462,7 +462,7 @@ subroutine pull_pt2_results(zmq_socket_pull, index, pt2_data, task_id, n_tasks,
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use f77_zmq
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implicit none
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integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
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type(pt2_type), intent(inout) :: pt2_data(n_tasks)
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type(pt2_type), intent(inout) :: pt2_data(*)
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type(selection_buffer), intent(inout) :: b
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integer, intent(out) :: index(*)
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integer, intent(out) :: n_tasks, task_id(*)
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