diff --git a/src/cipsi/pt2_stoch_routines.irp.f b/src/cipsi/pt2_stoch_routines.irp.f index 92b598a9..04df5e16 100644 --- a/src/cipsi/pt2_stoch_routines.irp.f +++ b/src/cipsi/pt2_stoch_routines.irp.f @@ -360,9 +360,9 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, b, N_) integer, intent(in) :: N_ - double precision, allocatable :: eI(:,:), eI_task(:,:), S(:), S2(:) - double precision, allocatable :: vI(:,:), vI_task(:,:), T2(:) - double precision, allocatable :: nI(:,:), nI_task(:,:), T3(:) + double precision, allocatable :: eI(:,:), eI_task(:,:), Se(:), Se2(:) + double precision, allocatable :: vI(:,:), vI_task(:,:), Sv(:), Sv2(:) + double precision, allocatable :: nI(:,:), nI_task(:,:), Sn(:), Sn2(:) integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket integer(ZMQ_PTR) :: zmq_to_qp_run_socket integer, external :: zmq_delete_tasks_async_send @@ -402,8 +402,9 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, b, N_) allocate(eI(N_states, N_det_generators), eI_task(N_states, pt2_n_tasks_max)) allocate(vI(N_states, N_det_generators), vI_task(N_states, pt2_n_tasks_max)) allocate(nI(N_states, N_det_generators), nI_task(N_states, pt2_n_tasks_max)) - allocate(S(pt2_N_teeth+1), S2(pt2_N_teeth+1)) - allocate(T2(pt2_N_teeth+1), T3(pt2_N_teeth+1)) + allocate(Se(pt2_N_teeth+1), Se2(pt2_N_teeth+1)) + allocate(Sv(pt2_N_teeth+1), Sv2(pt2_N_teeth+1)) + allocate(Sn(pt2_N_teeth+1), Sn2(pt2_N_teeth+1)) @@ -415,10 +416,12 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, b, N_) pt2_data % pt2_err(pt2_stoch_istate) = huge(1.) pt2_data % variance(pt2_stoch_istate) = huge(1.) pt2_data % norm2(pt2_stoch_istate) = 0.d0 - S(:) = 0d0 - S2(:) = 0d0 - T2(:) = 0d0 - T3(:) = 0d0 + Se(:) = 0d0 + Sv(:) = 0d0 + Sn(:) = 0d0 + Se2(:) = 0d0 + Sv2(:) = 0d0 + Sn2(:) = 0d0 n = 1 t = 0 U = 0 @@ -474,14 +477,16 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, b, N_) x += eI(pt2_stoch_istate, i) * pt2_W_T / pt2_w(i) x2 += vI(pt2_stoch_istate, i) * pt2_W_T / pt2_w(i) x3 += nI(pt2_stoch_istate, i) * pt2_W_T / pt2_w(i) - S(p) += x - S2(p) += x*x - T2(p) += x2 - T3(p) += x3 + Se(p) += x + Sv(p) += x2 + Sn(p) += x3 + Se2(p) += x*x + Sv2(p) += x2*x2 + Sn2(p) += x3*3 end do - avg = E0 + S(t) / dble(c) - avg2 = v0 + T2(t) / dble(c) - avg3 = n0 + T3(t) / dble(c) + avg = E0 + Se(t) / dble(c) + avg2 = v0 + Sv(t) / dble(c) + avg3 = n0 + Sn(t) / dble(c) if ((avg /= 0.d0) .or. (n == N_det_generators) ) then do_exit = .true. endif @@ -494,9 +499,18 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, b, N_) call wall_time(time) ! 1/(N-1.5) : see Brugger, The American Statistician (23) 4 p. 32 (1969) if(c > 2) then - eqt = dabs((S2(t) / c) - (S(t)/c)**2) ! dabs for numerical stability + eqt = dabs((Se2(t) / c) - (Se(t)/c)**2) ! dabs for numerical stability eqt = sqrt(eqt / (dble(c) - 1.5d0)) pt2_data % pt2_err(pt2_stoch_istate) = eqt + + eqt = dabs((Sv2(t) / c) - (Sv(t)/c)**2) ! dabs for numerical stability + eqt = sqrt(eqt / (dble(c) - 1.5d0)) + pt2_data % variance_err(pt2_stoch_istate) = eqt + + eqt = dabs((Sn2(t) / c) - (Sn(t)/c)**2) ! dabs for numerical stability + eqt = sqrt(eqt / (dble(c) - 1.5d0)) + pt2_data % norm2_err(pt2_stoch_istate) = eqt + if ((time - time1 > 1.d0) .or. (n==N_det_generators)) then time1 = time 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, '' @@ -520,7 +534,7 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, b, N_) call pull_pt2_results(zmq_socket_pull, index, eI_task, vI_task, nI_task, task_id, n_tasks, b2) if(n_tasks > pt2_n_tasks_max)then print*,'PB !!!' - print*,'If you see this, send an email to Anthony scemama with the following content' + print*,'If you see this, send a bug report with the following content' print*,irp_here print*,'n_tasks,pt2_n_tasks_max = ',n_tasks,pt2_n_tasks_max stop -1 @@ -531,7 +545,7 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, b, N_) do i=1,n_tasks if(index(i).gt.size(eI,2).or.index(i).lt.1)then print*,'PB !!!' - print*,'If you see this, send an email to Anthony scemama with the following content' + print*,'If you see this, send a bug report with the following content' print*,irp_here print*,'i,index(i),size(ei,2) = ',i,index(i),size(ei,2) stop -1 diff --git a/src/iterations/print_summary.irp.f b/src/iterations/print_summary.irp.f index 3b00b783..32c07ce5 100644 --- a/src/iterations/print_summary.irp.f +++ b/src/iterations/print_summary.irp.f @@ -70,12 +70,12 @@ subroutine print_summary(e_,pt2_data,n_det_,n_occ_pattern_,n_st,s2_) print*,'* State ',k print *, '< S^2 > = ', s2_(k) print *, 'E = ', e_(k) - print *, 'Variance = ', pt2_data % variance(k) - print *, 'PT norm = ', dsqrt(pt2_data % norm2(k)) - print *, 'PT2 = ', pt2_data % pt2(k) - print *, 'rPT2 = ', pt2_data % pt2(k)*f(k) - print *, 'E+PT2 '//pt2_string//' = ', e_(k)+pt2_data % pt2(k), ' +/- ', pt2_data % pt2_err(k) - print *, 'E+rPT2'//pt2_string//' = ', e_(k)+pt2_data % pt2(k)*f(k), ' +/- ', pt2_data % pt2_err(k)*f(k) + print *, 'Variance = ', pt2_data % variance(k), ' +/- ', pt2_data % variance_err(k) + print *, 'PT norm = ', dsqrt(pt2_data % norm2(k)), ' +/- ', 0.5d0*dsqrt(pt2_data % norm2(k)) * pt2_data % norm2_err(k) / pt2_data % norm2(k) + print *, 'PT2 = ', pt2_data % pt2(k), ' +/- ', pt2_data % pt2_err(k) + print *, 'rPT2 = ', pt2_data % pt2(k)*f(k), ' +/- ', pt2_data % rpt2_err(k) + print *, 'E+PT2 '//pt2_string//' = ', e_(k)+pt2_data % pt2(k), ' +/- ', pt2_data % pt2_err(k) + print *, 'E+rPT2'//pt2_string//' = ', e_(k)+pt2_data % pt2(k)*f(k), ' +/- ', pt2_data % pt2_err(k)*f(k) print *, '' enddo