diff --git a/plugins/Full_CI_ZMQ/fci_zmq.irp.f b/plugins/Full_CI_ZMQ/fci_zmq.irp.f index 087a5579..6a89fa75 100644 --- a/plugins/Full_CI_ZMQ/fci_zmq.irp.f +++ b/plugins/Full_CI_ZMQ/fci_zmq.irp.f @@ -68,7 +68,7 @@ program fci_zmq call ezfio_set_full_ci_zmq_energy(CI_energy(1)) n_det_before = N_det - to_select = 2*N_det + to_select = N_det to_select = max(64-to_select, to_select) to_select = min(to_select, N_det_max-n_det_before) call ZMQ_selection(to_select, pt2) @@ -175,7 +175,6 @@ subroutine ZMQ_pt2(pt2) call get_carlo_workbatch(1d-3, computed, comb, Ncomb, tbc) generator_per_task = 1 ! tbc(0)/300 + 1 - print *, 'TASKS REVERSED' !do i=1,tbc(0),generator_per_task do i=1,tbc(0) ! generator_per_task i_generator_end = min(i+generator_per_task-1, tbc(0)) @@ -193,7 +192,6 @@ subroutine ZMQ_pt2(pt2) end if end do - print *, "tasked" !$OMP PARALLEL DEFAULT(shared) SHARED(b, pt2) PRIVATE(i) NUM_THREADS(nproc+1) i = omp_get_thread_num() if (i==0) then @@ -230,7 +228,7 @@ subroutine ZMQ_pt2(pt2) avg = E0 + (sumabove(tooth) / Nabove(tooth)) eqt = sqrt(1d0 / (Nabove(tooth)-1) * abs(sum2above(tooth) / Nabove(tooth) - (sumabove(tooth)/Nabove(tooth))**2)) time = omp_get_wtime() - print "(A, 5(E15.7))", "PT2stoch ", time - time0, avg, eqt, Nabove(tooth) + print *, 'PT2stoch ', real (time - time0), real(avg), real(eqt), real(Nabove(tooth)) else print *, Nabove(tooth), "< 30 combs" end if @@ -284,7 +282,7 @@ subroutine ZMQ_selection(N_in, pt2) call new_parallel_job(zmq_to_qp_run_socket,"selection") call zmq_put_psi(zmq_to_qp_run_socket,1,ci_electronic_energy,size(ci_electronic_energy)) call zmq_set_running(zmq_to_qp_run_socket) - call create_selection_buffer(N, N*2, b) + call create_selection_buffer(N, N*8, b) integer :: i_generator, i_generator_start, i_generator_max, step ! step = int(max(1.,10*elec_num/mo_tot_num) diff --git a/plugins/Full_CI_ZMQ/selection_buffer.irp.f b/plugins/Full_CI_ZMQ/selection_buffer.irp.f index 2bcb11d3..f06f9726 100644 --- a/plugins/Full_CI_ZMQ/selection_buffer.irp.f +++ b/plugins/Full_CI_ZMQ/selection_buffer.irp.f @@ -57,13 +57,15 @@ subroutine sort_selection_buffer(b) call dsort(absval, iorder, b%cur) do i=1, nmwen - detmp(:,:,i) = b%det(:,:,iorder(i)) + detmp(1:N_int,1,i) = b%det(1:N_int,1,iorder(i)) + detmp(1:N_int,2,i) = b%det(1:N_int,2,iorder(i)) vals(i) = b%val(iorder(i)) end do - b%det(:,:,:nmwen) = detmp(:,:,:) - b%det(:,:,nmwen+1:) = 0_bit_kind - b%val(:nmwen) = vals(:) - b%val(nmwen+1:) = 0d0 + b%det = 0_bit_kind + b%val = 0d0 + b%det(1:N_int,1,1:nmwen) = detmp(1:N_int,1,1:nmwen) + b%det(1:N_int,2,1:nmwen) = detmp(1:N_int,2,1:nmwen) + b%val(1:nmwen) = vals(1:nmwen) b%mini = max(b%mini,dabs(b%val(b%N))) b%cur = nmwen end subroutine diff --git a/plugins/MRPT_Utils/ezfio_interface.irp.f b/plugins/MRPT_Utils/ezfio_interface.irp.f deleted file mode 100644 index 18fb453e..00000000 --- a/plugins/MRPT_Utils/ezfio_interface.irp.f +++ /dev/null @@ -1,23 +0,0 @@ -! DO NOT MODIFY BY HAND -! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py -! from file /home/garniron/quantum_package/src/MRPT_Utils/EZFIO.cfg - - -BEGIN_PROVIDER [ logical, do_third_order_1h1p ] - implicit none - BEGIN_DOC -! If true, compute the third order contribution for the 1h1p - END_DOC - - logical :: has - PROVIDE ezfio_filename - - call ezfio_has_mrpt_utils_do_third_order_1h1p(has) - if (has) then - call ezfio_get_mrpt_utils_do_third_order_1h1p(do_third_order_1h1p) - else - print *, 'mrpt_utils/do_third_order_1h1p not found in EZFIO file' - stop 1 - endif - -END_PROVIDER