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https://github.com/LCPQ/quantum_package
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Bugs+fragments
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@ -1,117 +0,0 @@
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subroutine ZMQ_selection(N_in, pt2)
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use f77_zmq
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use selection_types
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implicit none
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character*(512) :: task
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket
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integer, intent(in) :: N_in
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type(selection_buffer) :: b
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integer :: i, N
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integer, external :: omp_get_thread_num
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double precision, intent(out) :: pt2(N_states)
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N = max(N_in,1)
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provide nproc
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provide ci_electronic_energy
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call new_parallel_job(zmq_to_qp_run_socket,"selection")
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call zmq_put_psi(zmq_to_qp_run_socket,1,ci_electronic_energy,size(ci_electronic_energy))
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call zmq_set_running(zmq_to_qp_run_socket)
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call create_selection_buffer(N, N*8, b)
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integer :: i_generator, i_generator_start, i_generator_max, step
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! step = int(max(1.,10*elec_num/mo_tot_num)
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step = int(5000000.d0 / dble(N_int * N_states * elec_num * elec_num * mo_tot_num * mo_tot_num ))
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step = max(1,step)
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do i= N_det_generators, 1, -step
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i_generator_start = max(i-step+1,1)
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i_generator_max = i
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write(task,*) i_generator_start, i_generator_max, 1, N
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call add_task_to_taskserver(zmq_to_qp_run_socket,task)
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end do
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!$OMP PARALLEL DEFAULT(none) SHARED(b, pt2) PRIVATE(i) NUM_THREADS(nproc+1) shared(ci_electronic_energy_is_built, n_det_generators_is_built, n_states_is_built, n_int_is_built, nproc_is_built)
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i = omp_get_thread_num()
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if (i==0) then
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call selection_collector(b, pt2)
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else
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call selection_slave_inproc(i)
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endif
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!$OMP END PARALLEL
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call end_parallel_job(zmq_to_qp_run_socket, 'selection')
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do i=1,N_states
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print *, 'E+PT2(', i, ') = ', ci_electronic_energy(i) + pt2(i)
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enddo
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if (N_in > 0) then
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call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0) !!! PAS DE ROBIN
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call copy_H_apply_buffer_to_wf()
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call save_wavefunction
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endif
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end subroutine
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subroutine selection_slave_inproc(i)
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implicit none
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integer, intent(in) :: i
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call run_selection_slave(1,i,ci_electronic_energy)
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end
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subroutine selection_collector(b, pt2)
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use f77_zmq
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use selection_types
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use bitmasks
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implicit none
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type(selection_buffer), intent(inout) :: b
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double precision, intent(out) :: pt2(N_states)
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double precision :: pt2_mwen(N_states)
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integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket
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integer(ZMQ_PTR), external :: new_zmq_pull_socket
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integer(ZMQ_PTR) :: zmq_socket_pull
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integer :: msg_size, rc, more
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integer :: acc, i, j, robin, N, ntask
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double precision, allocatable :: val(:)
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integer(bit_kind), allocatable :: det(:,:,:)
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integer, allocatable :: task_id(:)
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integer :: done
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real :: time, time0
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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zmq_socket_pull = new_zmq_pull_socket()
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allocate(val(b%N), det(N_int, 2, b%N), task_id(N_det))
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done = 0
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more = 1
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pt2(:) = 0d0
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call CPU_TIME(time0)
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do while (more == 1)
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call pull_selection_results(zmq_socket_pull, pt2_mwen, val(1), det(1,1,1), N, task_id, ntask)
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pt2 += pt2_mwen
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do i=1, N
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call add_to_selection_buffer(b, det(1,1,i), val(i))
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end do
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do i=1, ntask
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if(task_id(i) == 0) then
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print *, "Error in collector"
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endif
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call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id(i),more)
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end do
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done += ntask
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call CPU_TIME(time)
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! print *, "DONE" , done, time - time0
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end do
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
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call end_zmq_pull_socket(zmq_socket_pull)
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call sort_selection_buffer(b)
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end subroutine
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@ -69,7 +69,7 @@ program fci_zmq
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n_det_before = N_det
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to_select = N_det
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to_select = max(64-to_select, to_select)
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to_select = max(64-N_det, to_select)
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to_select = min(to_select, N_det_max-n_det_before)
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call ZMQ_selection(to_select, pt2)
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@ -1,8 +1,8 @@
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BEGIN_PROVIDER [ integer, fragment_count ]
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&BEGIN_PROVIDER [ integer, fragment_first ]
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fragment_count = 8
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fragment_first = 4
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fragment_count = 400
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fragment_first = 1000
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END_PROVIDER
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subroutine ZMQ_pt2(pt2,relative_error)
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@ -36,7 +36,7 @@ subroutine ZMQ_pt2(pt2,relative_error)
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provide nproc
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!call random_seed()
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call random_seed()
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computed = .false.
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tbc(0) = first_det_of_comb - 1
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@ -311,7 +311,7 @@ subroutine get_last_full_tooth(computed, last_tooth)
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last_tooth = 0
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combLoop : do i=comb_teeth-1, 1, -1
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missing = 1
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missing = 1+ (first_det_of_teeth(i+1)-first_det_of_teeth(i))/100
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do j=first_det_of_teeth(i), first_det_of_teeth(i+1)-1
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if(not(computed(j))) then
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missing -= 1
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@ -337,18 +337,6 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
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do s1=1,2
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do i1=N_holes(s1),1,-1 ! Generate low excitations first
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!if(subset /= 0 .and. mod(maskInd, 10) /= (subset-1)) then
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! maskInd += 1
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! cycle
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!end if
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maskInd += 1
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if(subset == 0 .or. mod(maskInd, fragment_count) == (subset-1)) then
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h1 = hole_list(i1,s1)
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call apply_hole(psi_det_generators(1,1,i_generator), s1,h1, pmask, ok, N_int)
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@ -400,12 +388,6 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
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end if
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do s2=s1,2
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sp = s1
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@ -418,7 +400,8 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
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logical :: banned(mo_tot_num, mo_tot_num,2)
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logical :: bannedOrb(mo_tot_num, 2)
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if(subset == 0 .or. mod(maskInd, 8) == (subset-1)) then
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maskInd += 1
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if(subset == 0 .or. mod(maskInd, fragment_count) == (subset-1)) then
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h2 = hole_list(i2,s2)
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call apply_hole(pmask, s2,h2, mask, ok, N_int)
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banned = .false.
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