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Updated PT2
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@ -70,8 +70,8 @@ subroutine run_cipsi
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do while ( &
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(N_det < N_det_max) .and. &
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(sum(abs(pt2_data % pt2(1:N_states)) * state_average_weight(1:N_states)) > pt2_max) .and. &
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(sum(abs(pt2_data % variance(1:N_states)) * state_average_weight(1:N_states)) > variance_max) .and. &
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(maxval(abs(pt2_data % pt2(1:N_states))) > pt2_max) .and. &
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(maxval(abs(pt2_data % variance(1:N_states))) > variance_max) .and. &
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(correlation_energy_ratio <= correlation_energy_ratio_max) &
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)
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write(*,'(A)') '--------------------------------------------------------------------------------'
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@ -31,11 +31,12 @@ subroutine run_pt2_slave(thread,iproc,energy)
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double precision, intent(in) :: energy(N_states_diag)
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integer, intent(in) :: thread, iproc
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if (N_det > 100000 ) then
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call run_pt2_slave_large(thread,iproc,energy)
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else
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call run_pt2_slave_small(thread,iproc,energy)
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endif
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call run_pt2_slave_large(thread,iproc,energy)
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! if (N_det > 100000 ) then
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! call run_pt2_slave_large(thread,iproc,energy)
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! else
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! call run_pt2_slave_small(thread,iproc,energy)
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! endif
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end
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subroutine run_pt2_slave_small(thread,iproc,energy)
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@ -66,6 +67,7 @@ subroutine run_pt2_slave_small(thread,iproc,energy)
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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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! logical :: sending
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allocate(task_id(pt2_n_tasks_max), task(pt2_n_tasks_max))
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allocate(pt2_data(pt2_n_tasks_max), i_generator(pt2_n_tasks_max), subset(pt2_n_tasks_max))
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@ -162,11 +164,6 @@ end subroutine
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subroutine run_pt2_slave_large(thread,iproc,energy)
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use selection_types
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use f77_zmq
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BEGIN_DOC
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! This subroutine can miss important determinants when the PT2 is completely
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! computed. It should be called only for large workloads where the PT2 is
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! interrupted before the end
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END_DOC
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implicit none
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double precision, intent(in) :: energy(N_states_diag)
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@ -192,12 +189,8 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
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integer :: bsize ! Size of selection buffers
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logical :: sending
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double precision :: time_shift
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PROVIDE global_selection_buffer global_selection_buffer_lock
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call random_number(time_shift)
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time_shift = time_shift*15.d0
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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@ -215,9 +208,6 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
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sending = .False.
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done = .False.
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double precision :: time0, time1
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call wall_time(time0)
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time0 = time0+time_shift
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do while (.not.done)
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integer, external :: get_tasks_from_taskserver
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@ -244,28 +234,25 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
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ASSERT (b%N == bsize)
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endif
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double precision :: time0, time1
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call wall_time(time0)
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call pt2_alloc(pt2_data,N_states)
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b%cur = 0
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call select_connected(i_generator,energy,pt2_data,b,subset,pt2_F(i_generator))
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call wall_time(time1)
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integer, external :: tasks_done_to_taskserver
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if (tasks_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id,n_tasks) == -1) then
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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 wall_time(time1)
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! if (time1-time0 > 15.d0) then
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call omp_set_lock(global_selection_buffer_lock)
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global_selection_buffer%mini = b%mini
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call merge_selection_buffers(b,global_selection_buffer)
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b%cur=0
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call omp_unset_lock(global_selection_buffer_lock)
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call wall_time(time0)
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! endif
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call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending)
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if ( iproc == 1 .or. i_generator < 100 .or. done) then
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call omp_set_lock(global_selection_buffer_lock)
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global_selection_buffer%mini = b%mini
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call merge_selection_buffers(b,global_selection_buffer)
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b%cur=0
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call omp_unset_lock(global_selection_buffer_lock)
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if ( iproc == 1 ) then
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call omp_set_lock(global_selection_buffer_lock)
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call push_pt2_results_async_send(zmq_socket_push, (/i_generator/), (/pt2_data/), global_selection_buffer, (/task_id/), 1,sending)
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global_selection_buffer%cur = 0
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@ -69,8 +69,8 @@ subroutine run_stochastic_cipsi
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do while ( &
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(N_det < N_det_max) .and. &
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(sum(abs(pt2_data % pt2(1:N_states)) * state_average_weight(1:N_states)) > pt2_max) .and. &
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(sum(abs(pt2_data % variance(1:N_states)) * state_average_weight(1:N_states)) > variance_max) .and. &
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(maxval(abs(pt2_data % pt2(1:N_states))) > pt2_max) .and. &
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(maxval(abs(pt2_data % variance(1:N_states))) > variance_max) .and. &
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(correlation_energy_ratio <= correlation_energy_ratio_max) &
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)
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write(*,'(A)') '--------------------------------------------------------------------------------'
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