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corrected when relative_error=0d0

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This commit is contained in:
Yann Garniron 2018-08-30 11:43:11 +02:00
parent bac039bdf1
commit 2a6c1941d4
1 changed files with 4 additions and 2 deletions
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6
plugins/dress_zmq/dress_stoch_routines.irp.f
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@ -383,7 +383,8 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
S2(:) = 0d0 S2(:) = 0d0
time0 = omp_get_wtime() time0 = omp_get_wtime()
more = 1 more = 1
do while (m <= dress_N_cp .and. more == 1) do while (m <= dress_N_cp)
if(more == 0 .and. dot_f(m) /= 0) exit
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
@ -408,7 +409,8 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
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, ''
m += 1 m += 1
if(eqt < relative_error) then if(eqt <= relative_error) then
print *, "ABORT"
if (zmq_abort(zmq_to_qp_run_socket) == -1) then if (zmq_abort(zmq_to_qp_run_socket) == -1) then
call sleep(1) call sleep(1)
if (zmq_abort(zmq_to_qp_run_socket) == -1) then if (zmq_abort(zmq_to_qp_run_socket) == -1) then