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Reduced RAM in pt2 slaves
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@ -248,8 +248,8 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
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+ 64.d0*pt2_n_tasks_max & ! task
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+ 3.d0*pt2_n_tasks_max*N_states & ! pt2, variance, norm
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+ 1.d0*pt2_n_tasks_max & ! i_generator, subset
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+ 2.d0*(N_int*2.d0*N_in + N_in) & ! selection buffers
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+ 1.d0*(N_int*2.d0*N_in + N_in) & ! sort/merge selection buffers
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+ 1.d0*(N_int*2.d0*ii+ ii) & ! selection buffer
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+ 1.d0*(N_int*2.d0*ii+ ii) & ! sort selection buffer
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+ 2.0d0*(ii) & ! preinteresting, interesting,
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! prefullinteresting, fullinteresting
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+ 2.0d0*(N_int*2*ii) & ! minilist, fullminilist
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@ -422,6 +422,7 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, varianc
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stop_now = .false.
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do while (n <= N_det_generators)
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if(f(pt2_J(n)) == 0) then
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!print *, 'f(pt2_J(n)) == 0'
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d(pt2_J(n)) = .true.
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do while(d(U+1))
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U += 1
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@ -447,6 +448,7 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, varianc
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! Add Stochastic part
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c = pt2_R(n)
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if(c > 0) then
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!print *, 'c>0'
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x = 0d0
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x2 = 0d0
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x3 = 0d0
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@ -497,8 +499,10 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, varianc
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end if
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n += 1
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else if(more == 0) then
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!print *, 'more == 0'
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exit
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else
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!print *, 'pulling...'
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call pull_pt2_results(zmq_socket_pull, index, eI_task, vI_task, nI_task, task_id, n_tasks, b2)
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if (zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,n_tasks,more) == -1) then
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stop 'Unable to delete tasks'
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@ -513,10 +517,14 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, varianc
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call add_to_selection_buffer(b, b2%det(1,1,i), b2%val(i))
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if (b2%val(i) > b%mini) exit
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end do
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!print *, 'done pulling'
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end if
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end do
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!print *, 'deleting b2'
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call delete_selection_buffer(b2)
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!print *, 'sorting b'
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call sort_selection_buffer(b)
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!print *, 'done'
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
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end subroutine
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@ -18,7 +18,8 @@ subroutine run_pt2_slave(thread,iproc,energy)
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integer(ZMQ_PTR), external :: new_zmq_push_socket
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integer(ZMQ_PTR) :: zmq_socket_push
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type(selection_buffer) :: b, b2
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type(selection_buffer) :: b
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! type(selection_buffer) :: b2
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logical :: done, buffer_ready
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double precision,allocatable :: pt2(:,:), variance(:,:), norm(:,:)
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@ -27,6 +28,8 @@ subroutine run_pt2_slave(thread,iproc,energy)
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double precision :: rss
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double precision, external :: memory_of_double, memory_of_int
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integer :: bsize ! Size of selection buffers
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rss = memory_of_int(pt2_n_tasks_max)*67.d0
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rss += memory_of_double(pt2_n_tasks_max)*(N_states*3)
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call check_mem(rss,irp_here)
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@ -72,8 +75,9 @@ subroutine run_pt2_slave(thread,iproc,energy)
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enddo
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if (b%N == 0) then
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! Only first time
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call create_selection_buffer(N, N*2, b)
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call create_selection_buffer(N, N*2, b2)
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bsize = min(N, (elec_alpha_num * (mo_num-elec_alpha_num))**2)
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call create_selection_buffer(bsize, bsize*2, b)
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! call create_selection_buffer(N, N*2, b2)
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buffer_ready = .True.
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else
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ASSERT (N == b%N)
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@ -100,9 +104,9 @@ subroutine run_pt2_slave(thread,iproc,energy)
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done = .true.
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endif
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call sort_selection_buffer(b)
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call merge_selection_buffers(b,b2)
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! call merge_selection_buffers(b,b2)
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call push_pt2_results(zmq_socket_push, i_generator, pt2, variance, norm, b, task_id, n_tasks)
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b%mini = b2%mini
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! b%mini = b2%mini
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b%cur=0
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! Try to adjust n_tasks around nproc/8 seconds per job
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@ -120,7 +124,7 @@ subroutine run_pt2_slave(thread,iproc,energy)
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
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if (buffer_ready) then
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call delete_selection_buffer(b)
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call delete_selection_buffer(b2)
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! call delete_selection_buffer(b2)
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endif
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end subroutine
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@ -55,12 +55,13 @@ subroutine run_selection_slave(thread,iproc,energy)
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if (done) then
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ctask = ctask - 1
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else
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integer :: i_generator, N, subset
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integer :: i_generator, N, subset, bsize
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read(task,*) subset, i_generator, N
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if(buf%N == 0) then
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! Only first time
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call create_selection_buffer(N, N*2, buf)
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call create_selection_buffer(N, N*2, buf2)
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bsize = min(N, (elec_alpha_num * (mo_num-elec_alpha_num))**2)
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call create_selection_buffer(bsize, bsize*2, buf)
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! call create_selection_buffer(N, N*2, buf2)
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buffer_ready = .True.
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else
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ASSERT (N == buf%N)
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@ -83,9 +84,9 @@ subroutine run_selection_slave(thread,iproc,energy)
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end do
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if(ctask > 0) then
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call sort_selection_buffer(buf)
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call merge_selection_buffers(buf,buf2)
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! call merge_selection_buffers(buf,buf2)
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call push_selection_results(zmq_socket_push, pt2, variance, norm, buf, task_id(1), ctask)
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buf%mini = buf2%mini
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! buf%mini = buf2%mini
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pt2(:) = 0d0
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variance(:) = 0d0
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norm(:) = 0d0
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@ -108,7 +109,7 @@ subroutine run_selection_slave(thread,iproc,energy)
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call end_zmq_push_socket(zmq_socket_push,thread)
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if (buffer_ready) then
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call delete_selection_buffer(buf)
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call delete_selection_buffer(buf2)
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! call delete_selection_buffer(buf2)
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endif
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end subroutine
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@ -153,9 +153,6 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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logical :: monoAdo, monoBdo
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integer :: maskInd
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double precision :: rss
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double precision, external :: memory_of_double, memory_of_int
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PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
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PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
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PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
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@ -2,6 +2,10 @@
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subroutine create_selection_buffer(N, siz_, res)
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use selection_types
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implicit none
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BEGIN_DOC
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! Allocates the memory for a selection buffer.
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! The arrays have dimension siz_ and the maximum number of elements is N
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END_DOC
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integer, intent(in) :: N, siz_
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type(selection_buffer), intent(out) :: res
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@ -251,8 +251,8 @@ subroutine run_slave_main
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+ 64.d0*pt2_n_tasks_max & ! task
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+ 3.d0*pt2_n_tasks_max*N_states & ! pt2, variance, norm
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+ 1.d0*pt2_n_tasks_max & ! i_generator, subset
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+ 2.d0*(N_int*2.d0*N_det+ N_det) & ! selection buffers
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+ 1.d0*(N_int*2.d0*N_det+ N_det) & ! sort/merge selection buffers
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+ 2.d0*(N_int*2.d0*ii+ ii) & ! selection buffer
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+ 1.d0*(N_int*2.d0*ii+ ii) & ! sort selection buffer
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+ 2.0d0*(ii) & ! preinteresting, interesting,
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! prefullinteresting, fullinteresting
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+ 2.0d0*(N_int*2*ii) & ! minilist, fullminilist
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