diff --git a/config/ifort.cfg b/config/ifort.cfg index 585e4744..5002ae89 100644 --- a/config/ifort.cfg +++ b/config/ifort.cfg @@ -32,7 +32,7 @@ OPENMP : 1 ; Append OpenMP flags # [OPT] FC : -traceback -FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g +FCFLAGS : -xHost -O2 -ip -ftz -g # Profiling flags ################# diff --git a/plugins/MRCC_Utils/mrcc_utils.irp.f b/plugins/MRCC_Utils/mrcc_utils.irp.f index 6c2eb133..06a6814d 100644 --- a/plugins/MRCC_Utils/mrcc_utils.irp.f +++ b/plugins/MRCC_Utils/mrcc_utils.irp.f @@ -699,7 +699,7 @@ BEGIN_PROVIDER [ double precision, dIj_unique, (hh_shortcut(hh_shortcut(0)+1)-1, end do - t = (1d0 / norm_cas - 1d0) / t + t = (1d0 - norm_cas ) / t x_new = x_new * sqrt(t) do j=1, size(X) diff --git a/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f b/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f index ae8248a6..367643be 100644 --- a/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f +++ b/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f @@ -34,25 +34,25 @@ subroutine push_integrals(zmq_socket_push, n_integrals, buffer_i, buffer_value, rc = f77_zmq_send( zmq_socket_push, n_integrals, 4, ZMQ_SNDMORE) if (rc /= 4) then - print *, irp_here, 'f77_zmq_send( zmq_socket_push, n_integrals, 4, ZMQ_SNDMORE)' + print *, irp_here, ': f77_zmq_send( zmq_socket_push, n_integrals, 4, ZMQ_SNDMORE)' stop 'error' endif rc = f77_zmq_send( zmq_socket_push, buffer_i, key_kind*n_integrals, ZMQ_SNDMORE) if (rc /= key_kind*n_integrals) then - print *, irp_here, 'f77_zmq_send( zmq_socket_push, buffer_i, key_kind*n_integrals, ZMQ_SNDMORE)' + print *, irp_here, ': f77_zmq_send( zmq_socket_push, buffer_i, key_kind*n_integrals, ZMQ_SNDMORE)' stop 'error' endif rc = f77_zmq_send( zmq_socket_push, buffer_value, integral_kind*n_integrals, ZMQ_SNDMORE) if (rc /= integral_kind*n_integrals) then - print *, irp_here, 'f77_zmq_send( zmq_socket_push, buffer_value, integral_kind*n_integrals, 0)' + print *, irp_here, ': f77_zmq_send( zmq_socket_push, buffer_value, integral_kind*n_integrals, 0)' stop 'error' endif rc = f77_zmq_send( zmq_socket_push, task_id, 4, 0) if (rc /= 4) then - print *, irp_here, 'f77_zmq_send( zmq_socket_push, task_id, 4, 0)' + print *, irp_here, ': f77_zmq_send( zmq_socket_push, task_id, 4, 0)' stop 'error' endif @@ -60,7 +60,7 @@ subroutine push_integrals(zmq_socket_push, n_integrals, buffer_i, buffer_value, ! integer :: idummy ! rc = f77_zmq_recv( zmq_socket_push, idummy, 4, 0) ! if (rc /= 4) then -! print *, irp_here, 'f77_zmq_send( zmq_socket_push, idummy, 4, 0)' +! print *, irp_here, ': f77_zmq_send( zmq_socket_push, idummy, 4, 0)' ! stop 'error' ! endif end @@ -138,7 +138,7 @@ subroutine pull_integrals(zmq_socket_pull, n_integrals, buffer_i, buffer_value, return endif if (rc /= 4) then - print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, n_integrals, 4, 0)' + print *, irp_here, ': f77_zmq_recv( zmq_socket_pull, n_integrals, 4, 0)' stop 'error' endif @@ -146,19 +146,20 @@ subroutine pull_integrals(zmq_socket_pull, n_integrals, buffer_i, buffer_value, rc = f77_zmq_recv( zmq_socket_pull, buffer_i, key_kind*n_integrals, 0) if (rc /= key_kind*n_integrals) then - print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, buffer_i, key_kind*n_integrals, 0)' + print *, rc, key_kind, n_integrals + print *, irp_here, ': f77_zmq_recv( zmq_socket_pull, buffer_i, key_kind*n_integrals, 0)' stop 'error' endif rc = f77_zmq_recv( zmq_socket_pull, buffer_value, integral_kind*n_integrals, 0) if (rc /= integral_kind*n_integrals) then - print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, buffer_value, integral_kind*n_integrals, 0)' + print *, irp_here, ': f77_zmq_recv( zmq_socket_pull, buffer_value, integral_kind*n_integrals, 0)' stop 'error' endif rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0) if (rc /= 4) then - print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)' + print *, irp_here, ': f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)' stop 'error' endif @@ -167,7 +168,7 @@ subroutine pull_integrals(zmq_socket_pull, n_integrals, buffer_i, buffer_value, ! Activate if zmq_socket_pull is a REP ! rc = f77_zmq_send( zmq_socket_pull, 0, 4, 0) ! if (rc /= 4) then -! print *, irp_here, ' f77_zmq_send (zmq_socket_pull,...' +! print *, irp_here, ' : f77_zmq_send (zmq_socket_pull,...' ! stop 'error' ! endif @@ -207,7 +208,9 @@ subroutine ao_bielec_integrals_in_map_collector do while (more == 1) call pull_integrals(zmq_socket_pull, n_integrals, buffer_i, buffer_value, task_id) + if (n_integrals >= 0) then + call insert_into_ao_integrals_map(n_integrals,buffer_i,buffer_value) accu += n_integrals if (task_id /= 0) then