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relative error 1d-5

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This commit is contained in:
Yann Garniron 2018-08-30 10:58:17 +02:00
parent aae9d203ec
commit bac039bdf1
2 changed files with 14 additions and 7 deletions
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15
plugins/dress_zmq/dress_stoch_routines.irp.f
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@ -353,7 +353,7 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
integer(ZMQ_PTR) :: zmq_to_qp_run_socket integer(ZMQ_PTR) :: zmq_to_qp_run_socket
integer(ZMQ_PTR), external :: new_zmq_pull_socket integer(ZMQ_PTR), external :: new_zmq_pull_socket, zmq_abort
integer :: more integer :: more
integer :: i, c, j, k, f, t, m, p, m_task integer :: i, c, j, k, f, t, m, p, m_task
integer :: task_id, n_tasks integer :: task_id, n_tasks
@ -382,7 +382,8 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
S(:) = 0d0 S(:) = 0d0
S2(:) = 0d0 S2(:) = 0d0
time0 = omp_get_wtime() time0 = omp_get_wtime()
do while (m <= dress_N_cp) more = 1
do while (m <= dress_N_cp .and. more == 1)
if(dot_f(m) == 0) then if(dot_f(m) == 0) then
E0 = 0 E0 = 0
do i=dress_dot_n_0(m),1,-1 do i=dress_dot_n_0(m),1,-1
@ -406,8 +407,15 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
error = eqt error = eqt
time = omp_get_wtime() time = omp_get_wtime()
print '(G10.3, 2X, F16.10, 2X, G16.3, 2X, F16.4, A20)', c, avg+E0+E(dress_stoch_istate), eqt, time-time0, '' print '(G10.3, 2X, F16.10, 2X, G16.3, 2X, F16.4, A20)', c, avg+E0+E(dress_stoch_istate), eqt, time-time0, ''
!end do
m += 1 m += 1
if(eqt < relative_error) then
if (zmq_abort(zmq_to_qp_run_socket) == -1) then
call sleep(1)
if (zmq_abort(zmq_to_qp_run_socket) == -1) then
print *, irp_here, ': Error in sending abort signal (2)'
endif
endif
end if
else else
task_id = 0 task_id = 0
do do
@ -429,7 +437,6 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
delta(:,:) = cp(:,:,m-1,1) delta(:,:) = cp(:,:,m-1,1)
delta_s2(:,:) = cp(:,:,m-1,2) delta_s2(:,:) = cp(:,:,m-1,2)
dress(istate) = E(istate)+E0+avg dress(istate) = E(istate)+E0+avg
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
end subroutine end subroutine

2
plugins/dress_zmq/dressing.irp.f
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@ -100,7 +100,7 @@ BEGIN_PROVIDER [ double precision, delta_ij_tmp, (N_states,N_det_delta_ij,2) ]
! else ! else
! errr = 1d-4 ! errr = 1d-4
! end if ! end if
relative_error = 0d0 ! 5.d-5 relative_error = 1.d-5
call write_double(6,relative_error,"Convergence of the stochastic algorithm") call write_double(6,relative_error,"Convergence of the stochastic algorithm")