mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-23 04:43:45 +01:00
Fixed PT2
This commit is contained in:
parent
061e7100ca
commit
93fc49000c
@ -474,10 +474,12 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, b, N_)
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do p=pt2_N_teeth, 1, -1
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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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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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i = pt2_find_sample_lr(v, pt2_cW,pt2_n_0(p),pt2_n_0(p+1))
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call pt2_add ( pt2_data_teeth, pt2_W_T / pt2_w(i), pt2_data_I(i) )
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v = pt2_W_T / pt2_w(i)
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call pt2_add ( pt2_data_teeth, v, 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_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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call pt2_add2( pt2_data_S2(p), 1.d0, pt2_data_teeth )
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enddo
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enddo
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call pt2_dealloc(pt2_data_teeth)
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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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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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avg2 = v0 + pt2_data_S(t) % variance(pt2_stoch_istate) / dble(c)
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@ -546,14 +548,6 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, b, N_)
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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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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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stop -1
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endif
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endif
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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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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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f(index(i)) -= 1
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end do
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end do
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@ -60,6 +60,21 @@ subroutine pt2_add(p1, w, p2)
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double precision, intent(in) :: w
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double precision, intent(in) :: w
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type(pt2_type), intent(in) :: p2
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type(pt2_type), intent(in) :: p2
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if (w == 1.d0) then
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p1 % pt2(:) = p1 % pt2(:) + p2 % pt2(:)
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p1 % pt2_err(:) = p1 % pt2_err(:) + p2 % pt2_err(:)
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p1 % rpt2(:) = p1 % rpt2(:) + p2 % rpt2(:)
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p1 % rpt2_err(:) = p1 % rpt2_err(:) + p2 % rpt2_err(:)
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p1 % variance(:) = p1 % variance(:) + p2 % variance(:)
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p1 % variance_err(:) = p1 % variance_err(:) + p2 % variance_err(:)
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p1 % norm2(:) = p1 % norm2(:) + p2 % norm2(:)
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p1 % norm2_err(:) = p1 % norm2_err(:) + p2 % norm2_err(:)
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p1 % overlap(:,:) = p1 % overlap(:,:) + p2 % overlap(:,:)
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p1 % overlap_err(:,:) = p1 % overlap_err(:,:) + p2 % overlap_err(:,:)
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else
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p1 % pt2(:) = p1 % pt2(:) + w * p2 % pt2(:)
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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 % 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(:) = p1 % rpt2(:) + w * p2 % rpt2(:)
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@ -71,6 +86,8 @@ subroutine pt2_add(p1, w, p2)
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p1 % overlap(:,:) = p1 % overlap(:,:) + w * p2 % overlap(:,:)
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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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p1 % overlap_err(:,:) = p1 % overlap_err(:,:) + w * p2 % overlap_err(:,:)
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endif
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end subroutine
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end subroutine
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@ -84,6 +101,21 @@ subroutine pt2_add2(p1, w, p2)
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double precision, intent(in) :: w
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double precision, intent(in) :: w
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type(pt2_type), intent(in) :: p2
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type(pt2_type), intent(in) :: p2
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if (w == 1.d0) then
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p1 % pt2(:) = p1 % pt2(:) + p2 % pt2(:) * p2 % pt2(:)
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p1 % pt2_err(:) = p1 % pt2_err(:) + p2 % pt2_err(:) * p2 % pt2_err(:)
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p1 % rpt2(:) = p1 % rpt2(:) + p2 % rpt2(:) * p2 % rpt2(:)
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p1 % rpt2_err(:) = p1 % rpt2_err(:) + p2 % rpt2_err(:) * p2 % rpt2_err(:)
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p1 % variance(:) = p1 % variance(:) + p2 % variance(:) * p2 % variance(:)
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p1 % variance_err(:) = p1 % variance_err(:) + p2 % variance_err(:) * p2 % variance_err(:)
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p1 % norm2(:) = p1 % norm2(:) + p2 % norm2(:) * p2 % norm2(:)
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p1 % norm2_err(:) = p1 % norm2_err(:) + p2 % norm2_err(:) * p2 % norm2_err(:)
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p1 % overlap(:,:) = p1 % overlap(:,:) + p2 % overlap(:,:) * p2 % overlap(:,:)
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p1 % overlap_err(:,:) = p1 % overlap_err(:,:) + p2 % overlap_err(:,:) * p2 % overlap_err(:,:)
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else
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p1 % pt2(:) = p1 % pt2(:) + w * p2 % pt2(:) * p2 % pt2(:)
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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 % 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(:) = p1 % rpt2(:) + w * p2 % rpt2(:) * p2 % rpt2(:)
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@ -95,6 +127,57 @@ subroutine pt2_add2(p1, w, p2)
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p1 % overlap(:,:) = p1 % overlap(:,:) + w * p2 % overlap(:,:) * p2 % overlap(:,:)
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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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p1 % overlap_err(:,:) = p1 % overlap_err(:,:) + w * p2 % overlap_err(:,:) * p2 % overlap_err(:,:)
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endif
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end subroutine
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end subroutine
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subroutine pt2_serialize(pt2_data, n, x)
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implicit none
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use selection_types
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type(pt2_type), intent(in) :: pt2_data
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integer, intent(in) :: n
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double precision, intent(out) :: x(*)
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integer :: i,k,n2
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n2 = n*n
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x(1:n) = pt2_data % pt2(1:n)
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x(n+1:2*n) = pt2_data % pt2_err(1:n)
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x(2*n+1:3*n) = pt2_data % rpt2(1:n)
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x(3*n+1:4*n) = pt2_data % rpt2_err(1:n)
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x(4*n+1:5*n) = pt2_data % variance(1:n)
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x(5*n+1:6*n) = pt2_data % variance_err(1:n)
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x(6*n+1:7*n) = pt2_data % norm2(1:n)
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x(7*n+1:8*n) = pt2_data % norm2_err(1:n)
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k=8*n
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x(k+1:k+n2) = reshape(pt2_data % overlap(1:n,1:n), (/ n2 /))
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k=8*n+n2
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x(k+1:k+n2) = reshape(pt2_data % overlap_err(1:n,1:n), (/ n2 /))
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end
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subroutine pt2_deserialize(pt2_data, n, x)
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implicit none
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use selection_types
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type(pt2_type), intent(inout) :: pt2_data
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integer, intent(in) :: n
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double precision, intent(in) :: x(*)
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integer :: i,k,n2
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n2 = n*n
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pt2_data % pt2(1:n) = x(1:n)
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pt2_data % pt2_err(1:n) = x(n+1:2*n)
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pt2_data % rpt2(1:n) = x(2*n+1:3*n)
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pt2_data % rpt2_err(1:n) = x(3*n+1:4*n)
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pt2_data % variance(1:n) = x(4*n+1:5*n)
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pt2_data % variance_err(1:n) = x(5*n+1:6*n)
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pt2_data % norm2(1:n) = x(6*n+1:7*n)
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pt2_data % norm2_err(1:n) = x(7*n+1:8*n)
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k=8*n
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pt2_data % overlap(1:n,1:n) = reshape(x(k+1:k+n2), (/ n, n /))
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k=8*n+n2
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pt2_data % overlap_err(1:n,1:n) = reshape(x(k+1:k+n2), (/ n, n /))
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end
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@ -141,6 +141,7 @@ subroutine run_pt2_slave_small(thread,iproc,energy)
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! ! Try to adjust n_tasks around nproc/2 seconds per job
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! ! Try to adjust n_tasks around nproc/2 seconds per job
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n_tasks = min(2*n_tasks,int( dble(n_tasks * nproc/2) / (time1 - time0 + 1.d0)))
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n_tasks = min(2*n_tasks,int( dble(n_tasks * nproc/2) / (time1 - time0 + 1.d0)))
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n_tasks = min(n_tasks, pt2_n_tasks_max)
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! n_tasks = 1
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! n_tasks = 1
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end do
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end do
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@ -169,8 +170,8 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
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integer :: rc, i
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integer :: rc, i
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integer :: worker_id, ctask, ltask
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integer :: worker_id, ctask, ltask
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character*(512), allocatable :: task(:)
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character*(512) :: task
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integer, allocatable :: task_id(:)
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integer :: task_id
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integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
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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(ZMQ_PTR) :: zmq_to_qp_run_socket
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@ -181,18 +182,15 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
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type(selection_buffer) :: b
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type(selection_buffer) :: b
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logical :: done, buffer_ready
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logical :: done, buffer_ready
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type(pt2_type), allocatable :: pt2_data(:)
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type(pt2_type) :: pt2_data
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integer :: n_tasks, k, N
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integer :: n_tasks, k, N
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integer, allocatable :: i_generator(:), subset(:)
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integer :: i_generator, subset
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integer :: bsize ! Size of selection buffers
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integer :: bsize ! Size of selection buffers
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logical :: sending
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logical :: sending
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PROVIDE global_selection_buffer global_selection_buffer_lock
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PROVIDE global_selection_buffer global_selection_buffer_lock
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allocate(task_id(pt2_n_tasks_max), task(pt2_n_tasks_max))
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allocate(pt2_data(pt2_n_tasks_max), i_generator(pt2_n_tasks_max), subset(pt2_n_tasks_max))
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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integer, external :: connect_to_taskserver
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integer, external :: connect_to_taskserver
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@ -211,22 +209,17 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
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done = .False.
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done = .False.
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do while (.not.done)
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do while (.not.done)
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n_tasks = max(1,n_tasks)
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n_tasks = min(pt2_n_tasks_max,n_tasks)
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integer, external :: get_tasks_from_taskserver
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integer, external :: get_tasks_from_taskserver
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if (get_tasks_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task, n_tasks) == -1) then
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if (get_tasks_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task, n_tasks) == -1) then
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exit
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exit
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endif
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endif
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done = task_id(n_tasks) == 0
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done = task_id == 0
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if (done) then
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if (done) then
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n_tasks = n_tasks-1
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n_tasks = n_tasks-1
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endif
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endif
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if (n_tasks == 0) exit
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if (n_tasks == 0) exit
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do k=1,n_tasks
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read (task,*) subset, i_generator, N
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read (task(k),*) subset(k), i_generator(k), N
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enddo
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if (b%N == 0) then
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if (b%N == 0) then
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! Only first time
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! Only first time
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bsize = min(N, (elec_alpha_num * (mo_num-elec_alpha_num))**2)
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bsize = min(N, (elec_alpha_num * (mo_num-elec_alpha_num))**2)
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@ -238,15 +231,13 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
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double precision :: time0, time1
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double precision :: time0, time1
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call wall_time(time0)
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call wall_time(time0)
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do k=1,n_tasks
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call pt2_alloc(pt2_data,N_states)
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call pt2_alloc(pt2_data(k),N_states)
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b%cur = 0
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b%cur = 0
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!double precision :: time2
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!double precision :: time2
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!call wall_time(time2)
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!call wall_time(time2)
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call select_connected(i_generator(k),energy,pt2_data(k),b,subset(k),pt2_F(i_generator(k)))
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call select_connected(i_generator,energy,pt2_data,b,subset,pt2_F(i_generator))
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!call wall_time(time1)
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!call wall_time(time1)
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!print *, i_generator(1), time1-time2, n_tasks, pt2_F(i_generator(1))
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!print *, i_generator(1), time1-time2, n_tasks, pt2_F(i_generator(1))
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enddo
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call wall_time(time1)
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call wall_time(time1)
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!print *, '-->', i_generator(1), time1-time0, n_tasks
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!print *, '-->', i_generator(1), time1-time0, n_tasks
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@ -270,12 +261,7 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
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call push_pt2_results_async_send(zmq_socket_push, i_generator, pt2_data, b, task_id, n_tasks,sending)
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call push_pt2_results_async_send(zmq_socket_push, i_generator, pt2_data, b, task_id, n_tasks,sending)
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endif
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endif
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do k=1,n_tasks
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call pt2_dealloc(pt2_data)
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call pt2_dealloc(pt2_data(k))
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enddo
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! ! Try to adjust n_tasks around nproc/2 seconds per job
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! n_tasks = min(2*n_tasks,int( dble(n_tasks * nproc/2) / (time1 - time0 + 1.d0)))
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n_tasks = 1
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end do
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end do
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call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending)
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call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending)
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@ -322,8 +308,9 @@ subroutine push_pt2_results_async_send(zmq_socket_push, index, pt2_data, b, task
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integer, intent(in) :: n_tasks, index(n_tasks), task_id(n_tasks)
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integer, intent(in) :: n_tasks, index(n_tasks), task_id(n_tasks)
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type(selection_buffer), intent(inout) :: b
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type(selection_buffer), intent(inout) :: b
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logical, intent(inout) :: sending
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logical, intent(inout) :: sending
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integer :: rc
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integer :: rc, i
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integer*8 :: rc8
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integer*8 :: rc8
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double precision, allocatable :: pt2_serialized(:,:)
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if (sending) then
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if (sending) then
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print *, irp_here, ': sending is true'
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print *, irp_here, ': sending is true'
|
||||||
@ -351,12 +338,18 @@ subroutine push_pt2_results_async_send(zmq_socket_push, index, pt2_data, b, task
|
|||||||
endif
|
endif
|
||||||
|
|
||||||
|
|
||||||
rc = f77_zmq_send( zmq_socket_push, pt2_data, pt2_type_size(N_states)*n_tasks, ZMQ_SNDMORE)
|
allocate(pt2_serialized (pt2_type_size(N_states),n_tasks) )
|
||||||
|
do i=1,n_tasks
|
||||||
|
call pt2_serialize(pt2_data(i),N_states,pt2_serialized(1,i))
|
||||||
|
enddo
|
||||||
|
|
||||||
|
rc = f77_zmq_send( zmq_socket_push, pt2_serialized, size(pt2_serialized)*8, ZMQ_SNDMORE)
|
||||||
|
deallocate(pt2_serialized)
|
||||||
if (rc == -1) then
|
if (rc == -1) then
|
||||||
print *, irp_here, ': error sending result'
|
print *, irp_here, ': error sending result'
|
||||||
stop 3
|
stop 3
|
||||||
return
|
return
|
||||||
else if(rc /= pt2_type_size(N_states)*n_tasks) then
|
else if(rc /= size(pt2_serialized)*8) then
|
||||||
stop 'push'
|
stop 'push'
|
||||||
endif
|
endif
|
||||||
|
|
||||||
@ -468,6 +461,7 @@ subroutine pull_pt2_results(zmq_socket_pull, index, pt2_data, task_id, n_tasks,
|
|||||||
integer, intent(out) :: n_tasks, task_id(*)
|
integer, intent(out) :: n_tasks, task_id(*)
|
||||||
integer :: rc, rn, i
|
integer :: rc, rn, i
|
||||||
integer*8 :: rc8
|
integer*8 :: rc8
|
||||||
|
double precision, allocatable :: pt2_serialized(:,:)
|
||||||
|
|
||||||
rc = f77_zmq_recv( zmq_socket_pull, n_tasks, 4, 0)
|
rc = f77_zmq_recv( zmq_socket_pull, n_tasks, 4, 0)
|
||||||
if (rc == -1) then
|
if (rc == -1) then
|
||||||
@ -485,14 +479,20 @@ subroutine pull_pt2_results(zmq_socket_pull, index, pt2_data, task_id, n_tasks,
|
|||||||
stop 'pull'
|
stop 'pull'
|
||||||
endif
|
endif
|
||||||
|
|
||||||
rc = f77_zmq_recv( zmq_socket_pull, pt2_data, pt2_type_size(N_states)*n_tasks, 0)
|
allocate(pt2_serialized (pt2_type_size(N_states),n_tasks) )
|
||||||
|
rc = f77_zmq_recv( zmq_socket_pull, pt2_serialized, 8*size(pt2_serialized)*n_tasks, 0)
|
||||||
if (rc == -1) then
|
if (rc == -1) then
|
||||||
n_tasks = 1
|
n_tasks = 1
|
||||||
task_id(1) = 0
|
task_id(1) = 0
|
||||||
else if(rc /= pt2_type_size(N_states)*n_tasks) then
|
else if(rc /= 8*size(pt2_serialized)) then
|
||||||
stop 'pull'
|
stop 'pull'
|
||||||
endif
|
endif
|
||||||
|
|
||||||
|
do i=1,n_tasks
|
||||||
|
call pt2_deserialize(pt2_data(i),N_states,pt2_serialized(1,i))
|
||||||
|
enddo
|
||||||
|
deallocate(pt2_serialized)
|
||||||
|
|
||||||
rc = f77_zmq_recv( zmq_socket_pull, task_id, n_tasks*4, 0)
|
rc = f77_zmq_recv( zmq_socket_pull, task_id, n_tasks*4, 0)
|
||||||
if (rc == -1) then
|
if (rc == -1) then
|
||||||
n_tasks = 1
|
n_tasks = 1
|
||||||
|
@ -18,9 +18,7 @@ subroutine run_selection_slave(thread,iproc,energy)
|
|||||||
|
|
||||||
type(selection_buffer) :: buf, buf2
|
type(selection_buffer) :: buf, buf2
|
||||||
logical :: done, buffer_ready
|
logical :: done, buffer_ready
|
||||||
double precision :: pt2(N_states)
|
type(pt2_type) :: pt2_data
|
||||||
double precision :: variance(N_states)
|
|
||||||
double precision :: norm(N_states)
|
|
||||||
|
|
||||||
PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
|
PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
|
||||||
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
|
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
|
||||||
@ -28,6 +26,7 @@ subroutine run_selection_slave(thread,iproc,energy)
|
|||||||
PROVIDE psi_bilinear_matrix_transp_order N_int pt2_F pseudo_sym
|
PROVIDE psi_bilinear_matrix_transp_order N_int pt2_F pseudo_sym
|
||||||
PROVIDE psi_selectors_coef_transp psi_det_sorted weight_selection
|
PROVIDE psi_selectors_coef_transp psi_det_sorted weight_selection
|
||||||
|
|
||||||
|
call pt2_alloc(pt2_data,N_states)
|
||||||
|
|
||||||
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
||||||
|
|
||||||
@ -42,9 +41,6 @@ subroutine run_selection_slave(thread,iproc,energy)
|
|||||||
buf%N = 0
|
buf%N = 0
|
||||||
buffer_ready = .False.
|
buffer_ready = .False.
|
||||||
ctask = 1
|
ctask = 1
|
||||||
pt2(:) = 0d0
|
|
||||||
variance(:) = 0d0
|
|
||||||
norm(:) = 0.d0
|
|
||||||
|
|
||||||
do
|
do
|
||||||
integer, external :: get_task_from_taskserver
|
integer, external :: get_task_from_taskserver
|
||||||
@ -69,7 +65,7 @@ subroutine run_selection_slave(thread,iproc,energy)
|
|||||||
stop '-1'
|
stop '-1'
|
||||||
end if
|
end if
|
||||||
end if
|
end if
|
||||||
call select_connected(i_generator,energy,pt2,variance,norm,buf,subset,pt2_F(i_generator))
|
call select_connected(i_generator,energy,pt2_data,buf,subset,pt2_F(i_generator))
|
||||||
endif
|
endif
|
||||||
|
|
||||||
integer, external :: task_done_to_taskserver
|
integer, external :: task_done_to_taskserver
|
||||||
@ -88,12 +84,10 @@ subroutine run_selection_slave(thread,iproc,energy)
|
|||||||
if(ctask > 0) then
|
if(ctask > 0) then
|
||||||
call sort_selection_buffer(buf)
|
call sort_selection_buffer(buf)
|
||||||
! call merge_selection_buffers(buf,buf2)
|
! call merge_selection_buffers(buf,buf2)
|
||||||
!print *, task_id(1), pt2(1), buf%cur, ctask
|
call push_selection_results(zmq_socket_push, pt2_data, buf, task_id(1), ctask)
|
||||||
call push_selection_results(zmq_socket_push, pt2, variance, norm, buf, task_id(1), ctask)
|
call pt2_dealloc(pt2_data)
|
||||||
|
call pt2_alloc(pt2_data,N_states)
|
||||||
! buf%mini = buf2%mini
|
! buf%mini = buf2%mini
|
||||||
pt2(:) = 0d0
|
|
||||||
variance(:) = 0d0
|
|
||||||
norm(:) = 0d0
|
|
||||||
buf%cur = 0
|
buf%cur = 0
|
||||||
end if
|
end if
|
||||||
ctask = 0
|
ctask = 0
|
||||||
@ -106,11 +100,9 @@ subroutine run_selection_slave(thread,iproc,energy)
|
|||||||
if(ctask > 0) then
|
if(ctask > 0) then
|
||||||
call sort_selection_buffer(buf)
|
call sort_selection_buffer(buf)
|
||||||
! call merge_selection_buffers(buf,buf2)
|
! call merge_selection_buffers(buf,buf2)
|
||||||
call push_selection_results(zmq_socket_push, pt2, variance, norm, buf, task_id(1), ctask)
|
call push_selection_results(zmq_socket_push, pt2_data, buf, task_id(1), ctask)
|
||||||
|
call pt2_dealloc(pt2_data)
|
||||||
! buf%mini = buf2%mini
|
! buf%mini = buf2%mini
|
||||||
pt2(:) = 0d0
|
|
||||||
variance(:) = 0d0
|
|
||||||
norm(:) = 0d0
|
|
||||||
buf%cur = 0
|
buf%cur = 0
|
||||||
end if
|
end if
|
||||||
ctask = 0
|
ctask = 0
|
||||||
@ -129,18 +121,17 @@ subroutine run_selection_slave(thread,iproc,energy)
|
|||||||
end subroutine
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
subroutine push_selection_results(zmq_socket_push, pt2, variance, norm, b, task_id, ntask)
|
subroutine push_selection_results(zmq_socket_push, pt2_data, b, task_id, ntask)
|
||||||
use f77_zmq
|
use f77_zmq
|
||||||
use selection_types
|
use selection_types
|
||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
integer(ZMQ_PTR), intent(in) :: zmq_socket_push
|
integer(ZMQ_PTR), intent(in) :: zmq_socket_push
|
||||||
double precision, intent(in) :: pt2(N_states)
|
type(pt2_type), intent(in) :: pt2_data
|
||||||
double precision, intent(in) :: variance(N_states)
|
|
||||||
double precision, intent(in) :: norm(N_states)
|
|
||||||
type(selection_buffer), intent(inout) :: b
|
type(selection_buffer), intent(inout) :: b
|
||||||
integer, intent(in) :: ntask, task_id(*)
|
integer, intent(in) :: ntask, task_id(*)
|
||||||
integer :: rc
|
integer :: rc
|
||||||
|
double precision, allocatable :: pt2_serialized(:,:)
|
||||||
|
|
||||||
rc = f77_zmq_send( zmq_socket_push, b%cur, 4, ZMQ_SNDMORE)
|
rc = f77_zmq_send( zmq_socket_push, b%cur, 4, ZMQ_SNDMORE)
|
||||||
if(rc /= 4) then
|
if(rc /= 4) then
|
||||||
@ -148,19 +139,19 @@ subroutine push_selection_results(zmq_socket_push, pt2, variance, norm, b, task_
|
|||||||
endif
|
endif
|
||||||
|
|
||||||
|
|
||||||
rc = f77_zmq_send( zmq_socket_push, pt2, 8*N_states, ZMQ_SNDMORE)
|
allocate(pt2_serialized (pt2_type_size(N_states),n_tasks) )
|
||||||
if(rc /= 8*N_states) then
|
do i=1,n_tasks
|
||||||
print *, 'f77_zmq_send( zmq_socket_push, pt2, 8*N_states, ZMQ_SNDMORE)'
|
call pt2_serialize(pt2_data(i),N_states,pt2_serialized(1,i))
|
||||||
endif
|
enddo
|
||||||
|
|
||||||
rc = f77_zmq_send( zmq_socket_push, variance, 8*N_states, ZMQ_SNDMORE)
|
rc = f77_zmq_send( zmq_socket_push, pt2_serialized, size(pt2_serialized)*8, ZMQ_SNDMORE)
|
||||||
if(rc /= 8*N_states) then
|
deallocate(pt2_serialized)
|
||||||
print *, 'f77_zmq_send( zmq_socket_push, variance, 8*N_states, ZMQ_SNDMORE)'
|
if (rc == -1) then
|
||||||
endif
|
print *, irp_here, ': error sending result'
|
||||||
|
stop 3
|
||||||
rc = f77_zmq_send( zmq_socket_push, norm, 8*N_states, ZMQ_SNDMORE)
|
return
|
||||||
if(rc /= 8*N_states) then
|
else if(rc /= size(pt2_serialized)*8) then
|
||||||
print *, 'f77_zmq_send( zmq_socket_push, norm, 8*N_states, ZMQ_SNDMORE)'
|
stop 'push'
|
||||||
endif
|
endif
|
||||||
|
|
||||||
if (b%cur > 0) then
|
if (b%cur > 0) then
|
||||||
@ -201,42 +192,36 @@ IRP_ENDIF
|
|||||||
end subroutine
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
subroutine pull_selection_results(zmq_socket_pull, pt2, variance, norm, val, det, N, task_id, ntask)
|
subroutine pull_selection_results(zmq_socket_pull, pt2_data, val, det, N, task_id, ntask)
|
||||||
use f77_zmq
|
use f77_zmq
|
||||||
use selection_types
|
use selection_types
|
||||||
implicit none
|
implicit none
|
||||||
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
|
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
|
||||||
double precision, intent(inout) :: pt2(N_states)
|
type(pt2_type), intent(inout) :: pt2_data
|
||||||
double precision, intent(inout) :: variance(N_states)
|
|
||||||
double precision, intent(inout) :: norm(N_states)
|
|
||||||
double precision, intent(out) :: val(*)
|
double precision, intent(out) :: val(*)
|
||||||
integer(bit_kind), intent(out) :: det(N_int, 2, *)
|
integer(bit_kind), intent(out) :: det(N_int, 2, *)
|
||||||
integer, intent(out) :: N, ntask, task_id(*)
|
integer, intent(out) :: N, ntask, task_id(*)
|
||||||
integer :: rc, rn, i
|
integer :: rc, rn, i
|
||||||
|
double precision, allocatable :: pt2_serialized(:,:)
|
||||||
|
|
||||||
rc = f77_zmq_recv( zmq_socket_pull, N, 4, 0)
|
rc = f77_zmq_recv( zmq_socket_pull, N, 4, 0)
|
||||||
if(rc /= 4) then
|
if(rc /= 4) then
|
||||||
print *, 'f77_zmq_recv( zmq_socket_pull, N, 4, 0)'
|
print *, 'f77_zmq_recv( zmq_socket_pull, N, 4, 0)'
|
||||||
endif
|
endif
|
||||||
|
|
||||||
pt2(:) = 0.d0
|
allocate(pt2_serialized (pt2_type_size(N_states),n_tasks) )
|
||||||
variance(:) = 0.d0
|
rc = f77_zmq_recv( zmq_socket_pull, pt2_serialized, 8*size(pt2_serialized)*n_tasks, 0)
|
||||||
norm(:) = 0.d0
|
if (rc == -1) then
|
||||||
|
n_tasks = 1
|
||||||
rc = f77_zmq_recv( zmq_socket_pull, pt2, N_states*8, 0)
|
task_id(1) = 0
|
||||||
if(rc /= 8*N_states) then
|
else if(rc /= 8*size(pt2_serialized)) then
|
||||||
print *, 'f77_zmq_recv( zmq_socket_pull, pt2, N_states*8, 0)'
|
stop 'pull'
|
||||||
endif
|
endif
|
||||||
|
|
||||||
rc = f77_zmq_recv( zmq_socket_pull, variance, N_states*8, 0)
|
do i=1,n_tasks
|
||||||
if(rc /= 8*N_states) then
|
call pt2_deserialize(pt2_data(i),N_states,pt2_serialized(1,i))
|
||||||
print *, 'f77_zmq_recv( zmq_socket_pull, variance, N_states*8, 0)'
|
enddo
|
||||||
endif
|
deallocate(pt2_serialized)
|
||||||
|
|
||||||
rc = f77_zmq_recv( zmq_socket_pull, norm, N_states*8, 0)
|
|
||||||
if(rc /= 8*N_states) then
|
|
||||||
print *, 'f77_zmq_recv( zmq_socket_pull, norm, N_states*8, 0)'
|
|
||||||
endif
|
|
||||||
|
|
||||||
if (N>0) then
|
if (N>0) then
|
||||||
rc = f77_zmq_recv( zmq_socket_pull, val(1), 8*N, 0)
|
rc = f77_zmq_recv( zmq_socket_pull, val(1), 8*N, 0)
|
||||||
|
@ -24,7 +24,7 @@ module selection_types
|
|||||||
integer function pt2_type_size(N)
|
integer function pt2_type_size(N)
|
||||||
implicit none
|
implicit none
|
||||||
integer, intent(in) :: N
|
integer, intent(in) :: N
|
||||||
pt2_type_size = 8*(8*n + 2*n*n)
|
pt2_type_size = (8*n + 2*n*n)
|
||||||
end function
|
end function
|
||||||
|
|
||||||
end module
|
end module
|
||||||
|
@ -160,6 +160,7 @@ subroutine selection_collector(zmq_socket_pull, b, N, pt2_data)
|
|||||||
type(selection_buffer), intent(inout) :: b
|
type(selection_buffer), intent(inout) :: b
|
||||||
integer, intent(in) :: N
|
integer, intent(in) :: N
|
||||||
type(pt2_type), intent(inout) :: pt2_data
|
type(pt2_type), intent(inout) :: pt2_data
|
||||||
|
type(pt2_type) :: pt2_data_tmp
|
||||||
|
|
||||||
double precision :: pt2_mwen(N_states)
|
double precision :: pt2_mwen(N_states)
|
||||||
double precision :: variance_mwen(N_states)
|
double precision :: variance_mwen(N_states)
|
||||||
@ -190,15 +191,11 @@ subroutine selection_collector(zmq_socket_pull, b, N, pt2_data)
|
|||||||
pt2_data % pt2(:) = 0d0
|
pt2_data % pt2(:) = 0d0
|
||||||
pt2_data % variance(:) = 0.d0
|
pt2_data % variance(:) = 0.d0
|
||||||
pt2_data % norm2(:) = 0.d0
|
pt2_data % norm2(:) = 0.d0
|
||||||
pt2_mwen(:) = 0.d0
|
call pt2_alloc(pt2_data_tmp,N_states)
|
||||||
variance_mwen(:) = 0.d0
|
|
||||||
norm2_mwen(:) = 0.d0
|
|
||||||
do while (more == 1)
|
do while (more == 1)
|
||||||
call pull_selection_results(zmq_socket_pull, pt2_mwen, variance_mwen, norm2_mwen, b2%val(1), b2%det(1,1,1), b2%cur, task_id, ntask)
|
call pull_selection_results(zmq_socket_pull, pt2_data_tmp, b2%val(1), b2%det(1,1,1), b2%cur, task_id, ntask)
|
||||||
|
|
||||||
pt2_data % pt2(:) += pt2_mwen(:)
|
call pt2_add(pt2_data, 1.d0, pt2_data_tmp)
|
||||||
pt2_data % variance(:) += variance_mwen(:)
|
|
||||||
pt2_data % norm2(:) += norm2_mwen(:)
|
|
||||||
do i=1, b2%cur
|
do i=1, b2%cur
|
||||||
call add_to_selection_buffer(b, b2%det(1,1,i), b2%val(i))
|
call add_to_selection_buffer(b, b2%det(1,1,i), b2%val(i))
|
||||||
if (b2%val(i) > b%mini) exit
|
if (b2%val(i) > b%mini) exit
|
||||||
@ -214,6 +211,7 @@ subroutine selection_collector(zmq_socket_pull, b, N, pt2_data)
|
|||||||
endif
|
endif
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
|
call pt2_dealloc(pt2_data_tmp)
|
||||||
|
|
||||||
|
|
||||||
call delete_selection_buffer(b2)
|
call delete_selection_buffer(b2)
|
||||||
|
Loading…
Reference in New Issue
Block a user