mirror of
https://github.com/LCPQ/quantum_package
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PT2 stoch OK
This commit is contained in:
commit
9d754cdaee
@ -1,11 +1,23 @@
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BEGIN_PROVIDER [ logical, initialize_pt2_E0_denominator ]
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implicit none
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BEGIN_DOC
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! If true, initialize pt2_E0_denominator
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END_DOC
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initialize_pt2_E0_denominator = .True.
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ]
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BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ]
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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! E0 in the denominator of the PT2
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! E0 in the denominator of the PT2
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END_DOC
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END_DOC
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pt2_E0_denominator(1:N_states) = CI_electronic_energy(1:N_states)
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if (initialize_pt2_E0_denominator) then
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pt2_E0_denominator(1:N_states) = CI_electronic_energy(1:N_states)
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! pt2_E0_denominator(1:N_states) = HF_energy - nuclear_repulsion
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! pt2_E0_denominator(1:N_states) = HF_energy - nuclear_repulsion
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! pt2_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
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! pt2_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
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call write_double(6,pt2_E0_denominator(1)+nuclear_repulsion, 'PT2 Energy denominator')
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call write_double(6,pt2_E0_denominator(1)+nuclear_repulsion, 'PT2 Energy denominator')
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else
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pt2_E0_denominator = -huge(1.d0)
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endif
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END_PROVIDER
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END_PROVIDER
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119
plugins/Full_CI_ZMQ/fci_routines.irp.f
Normal file
119
plugins/Full_CI_ZMQ/fci_routines.irp.f
Normal file
@ -0,0 +1,119 @@
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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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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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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 pt2_slave_inproc(i)
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implicit none
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integer, intent(in) :: i
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call run_pt2_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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@ -103,7 +103,9 @@ program fci_zmq
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threshold_generators = 1d0
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threshold_generators = 1d0
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E_CI_before(1:N_states) = CI_energy(1:N_states)
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E_CI_before(1:N_states) = CI_energy(1:N_states)
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!call ZMQ_selection(0, pt2)! pour non-stochastic
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!call ZMQ_selection(0, pt2)! pour non-stochastic
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call ZMQ_pt2(pt2)
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double precision :: relative_error
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relative_error=1.d-2
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call ZMQ_pt2(pt2,relative_error)
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print *, 'Final step'
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print *, 'Final step'
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print *, 'N_det = ', N_det
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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print *, 'N_states = ', N_states
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@ -122,511 +124,3 @@ program fci_zmq
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end
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end
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subroutine ZMQ_pt2(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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type(selection_buffer) :: b
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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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double precision, allocatable :: pt2_detail(:,:), comb(:)
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logical, allocatable :: computed(:)
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integer, allocatable :: tbc(:)
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integer :: i, j, Ncomb, generator_per_task, i_generator_end
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integer, external :: pt2_find
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double precision :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth)
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double precision, external :: omp_get_wtime
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double precision :: time0, time
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allocate(pt2_detail(N_states, N_det_generators), comb(100000), computed(N_det_generators), tbc(0:N_det_generators))
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provide nproc
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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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do i=1, tbc(0)
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tbc(i) = i
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computed(i) = .true.
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end do
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pt2_detail = 0d0
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time0 = omp_get_wtime()
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print *, "grep - time - avg - err - n_combs"
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do while(.true.)
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call new_parallel_job(zmq_to_qp_run_socket,"pt2")
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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(1, 1*2, b)
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call get_carlo_workbatch(1d-3, computed, comb, Ncomb, tbc)
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generator_per_task = 1 ! tbc(0)/300 + 1
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!do i=1,tbc(0),generator_per_task
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do i=1,tbc(0) ! generator_per_task
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i_generator_end = min(i+generator_per_task-1, tbc(0))
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!print *, "TASK", (i_generator_end-i+1), tbc(i:i_generator_end)
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if(i > 10) then
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integer :: zero
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zero = 0
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write(task,*) (i_generator_end-i+1), zero, tbc(i:i_generator_end)
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call add_task_to_taskserver(zmq_to_qp_run_socket,task)
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else
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do j=1,8
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write(task,*) (i_generator_end-i+1), j, tbc(i:i_generator_end)
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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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end if
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end do
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!$OMP PARALLEL DEFAULT(shared) SHARED(b, pt2) PRIVATE(i) NUM_THREADS(nproc+1)
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i = omp_get_thread_num()
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if (i==0) then
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call pt2_collector(b, pt2_detail)
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else
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call pt2_slave_inproc(i)
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endif
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!$OMP END PARALLEL
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call end_parallel_job(zmq_to_qp_run_socket, 'pt2')
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double precision :: E0, avg, eqt
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call do_carlo(tbc, Ncomb, comb, pt2_detail, sumabove, sum2above, Nabove)
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!END LOOP?
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integer :: tooth
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call get_first_tooth(computed, tooth)
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!print *, "TOOTH ", tooth
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!!! ASSERT
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!do i=1,first_det_of_teeth(tooth)
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! if(not(computed(i))) stop "deter non calc"
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!end do
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!logical :: ok
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!ok = .false.
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!do i=first_det_of_teeth(tooth), first_det_of_teeth(tooth+1)
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! if(not(computed(i))) ok = .true.
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!end do
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!if(not(ok)) stop "not OK..."
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!!!!!
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double precision :: prop
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if(Nabove(tooth) >= 30) then
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E0 = sum(pt2_detail(1,:first_det_of_teeth(tooth)-1))
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prop = ((1d0 - dfloat(comb_teeth - tooth + 1) * comb_step) - cweight(first_det_of_teeth(tooth)-1))
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prop = prop / weight(first_det_of_teeth(tooth))
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E0 += pt2_detail(1,first_det_of_teeth(tooth)) * prop
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|
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avg = E0 + (sumabove(tooth) / Nabove(tooth))
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eqt = sqrt(1d0 / (Nabove(tooth)-1) * abs(sum2above(tooth) / Nabove(tooth) - (sumabove(tooth)/Nabove(tooth))**2))
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time = omp_get_wtime()
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print *, 'PT2stoch ', real (time - time0), real(avg), real(eqt), real(Nabove(tooth))
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else
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print *, Nabove(tooth), "< 30 combs"
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end if
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tbc(0) = 0
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end do
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pt2 = 0d0
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end subroutine
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subroutine do_carlo(tbc, Ncomb, comb, pt2_detail, sumabove, sum2above, Nabove)
|
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integer, intent(in) :: tbc(0:N_det_generators), Ncomb
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double precision, intent(in) :: comb(Ncomb), pt2_detail(N_states, N_det_generators)
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double precision, intent(inout) :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth)
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integer :: i, dets(comb_teeth)
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|
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double precision :: myVal, myVal2
|
|
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|
|
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|
|
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do i=1,Ncomb
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|
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call get_comb(comb(i), dets)
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|
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myVal = 0d0
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|
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myVal2 = 0d0
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|
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do j=comb_teeth,1,-1
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|
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myVal += pt2_detail(1, dets(j)) / weight(dets(j)) * comb_step
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|
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sumabove(j) += myVal
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|
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sum2above(j) += myVal**2
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|
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Nabove(j) += 1
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|
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end do
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|
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end do
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|
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end subroutine
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|
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|
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|
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subroutine ZMQ_selection(N_in, pt2)
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|
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use f77_zmq
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|
||||||
use selection_types
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|
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|
|
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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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|
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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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|
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double precision, intent(out) :: pt2(N_states)
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|
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N = max(N_in,1)
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provide nproc
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|
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provide ci_electronic_energy
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|
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call new_parallel_job(zmq_to_qp_run_socket,"selection")
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|
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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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|
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|
|
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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 ))
|
|
||||||
step = max(1,step)
|
|
||||||
do i= N_det_generators, 1, -step
|
|
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i_generator_start = max(i-step+1,1)
|
|
||||||
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)
|
|
||||||
end do
|
|
||||||
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|
||||||
!$OMP PARALLEL DEFAULT(none) SHARED(b, pt2) PRIVATE(i) NUM_THREADS(nproc+1) shared(ci_electronic_energy_is_built, n_det_generators_is_built, n_states_is_built, n_int_is_built, nproc_is_built)
|
|
||||||
i = omp_get_thread_num()
|
|
||||||
if (i==0) then
|
|
||||||
call selection_collector(b, pt2)
|
|
||||||
else
|
|
||||||
call selection_slave_inproc(i)
|
|
||||||
endif
|
|
||||||
!$OMP END PARALLEL
|
|
||||||
call end_parallel_job(zmq_to_qp_run_socket, 'selection')
|
|
||||||
if (N_in > 0) then
|
|
||||||
call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0) !!! PAS DE ROBIN
|
|
||||||
call copy_H_apply_buffer_to_wf()
|
|
||||||
endif
|
|
||||||
end subroutine
|
|
||||||
|
|
||||||
|
|
||||||
subroutine selection_slave_inproc(i)
|
|
||||||
implicit none
|
|
||||||
integer, intent(in) :: i
|
|
||||||
|
|
||||||
call run_selection_slave(1,i,ci_electronic_energy)
|
|
||||||
end
|
|
||||||
|
|
||||||
subroutine pt2_slave_inproc(i)
|
|
||||||
implicit none
|
|
||||||
integer, intent(in) :: i
|
|
||||||
|
|
||||||
call run_pt2_slave(1,i,ci_electronic_energy)
|
|
||||||
end
|
|
||||||
|
|
||||||
subroutine pt2_collector(b, pt2_detail)
|
|
||||||
use f77_zmq
|
|
||||||
use selection_types
|
|
||||||
use bitmasks
|
|
||||||
implicit none
|
|
||||||
|
|
||||||
|
|
||||||
type(selection_buffer), intent(inout) :: b
|
|
||||||
double precision, intent(inout) :: pt2_detail(N_states, N_det)
|
|
||||||
double precision :: pt2_mwen(N_states, N_det)
|
|
||||||
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
|
|
||||||
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
|
||||||
|
|
||||||
integer(ZMQ_PTR), external :: new_zmq_pull_socket
|
|
||||||
integer(ZMQ_PTR) :: zmq_socket_pull
|
|
||||||
|
|
||||||
integer :: msg_size, rc, more
|
|
||||||
integer :: acc, i, j, robin, N, ntask
|
|
||||||
double precision, allocatable :: val(:)
|
|
||||||
integer(bit_kind), allocatable :: det(:,:,:)
|
|
||||||
integer, allocatable :: task_id(:)
|
|
||||||
integer :: done, Nindex
|
|
||||||
integer, allocatable :: index(:)
|
|
||||||
real :: time, time0
|
|
||||||
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
|
||||||
zmq_socket_pull = new_zmq_pull_socket()
|
|
||||||
allocate(val(b%N), det(N_int, 2, b%N), task_id(N_det), index(N_det))
|
|
||||||
done = 0
|
|
||||||
more = 1
|
|
||||||
!pt2_detail = 0d0
|
|
||||||
call CPU_TIME(time0)
|
|
||||||
do while (more == 1)
|
|
||||||
call pull_pt2_results(zmq_socket_pull, Nindex, index, pt2_mwen, task_id, ntask)
|
|
||||||
do i=1,Nindex
|
|
||||||
pt2_detail(:, index(i)) += pt2_mwen(:,i)
|
|
||||||
end do
|
|
||||||
|
|
||||||
!do i=1, N
|
|
||||||
! call add_to_selection_buffer(b, det(1,1,i), val(i))
|
|
||||||
!end do
|
|
||||||
|
|
||||||
do i=1, ntask
|
|
||||||
if(task_id(i) == 0) then
|
|
||||||
print *, "Error in collector"
|
|
||||||
endif
|
|
||||||
call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id(i),more)
|
|
||||||
end do
|
|
||||||
done += ntask
|
|
||||||
call CPU_TIME(time)
|
|
||||||
! print *, "DONE" , done, time - time0
|
|
||||||
end do
|
|
||||||
|
|
||||||
|
|
||||||
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
|
||||||
call end_zmq_pull_socket(zmq_socket_pull)
|
|
||||||
call sort_selection_buffer(b)
|
|
||||||
end subroutine
|
|
||||||
|
|
||||||
|
|
||||||
subroutine selection_collector(b, pt2)
|
|
||||||
use f77_zmq
|
|
||||||
use selection_types
|
|
||||||
use bitmasks
|
|
||||||
implicit none
|
|
||||||
|
|
||||||
|
|
||||||
type(selection_buffer), intent(inout) :: b
|
|
||||||
double precision, intent(out) :: pt2(N_states)
|
|
||||||
double precision :: pt2_mwen(N_states)
|
|
||||||
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
|
|
||||||
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
|
||||||
|
|
||||||
integer(ZMQ_PTR), external :: new_zmq_pull_socket
|
|
||||||
integer(ZMQ_PTR) :: zmq_socket_pull
|
|
||||||
|
|
||||||
integer :: msg_size, rc, more
|
|
||||||
integer :: acc, i, j, robin, N, ntask
|
|
||||||
double precision, allocatable :: val(:)
|
|
||||||
integer(bit_kind), allocatable :: det(:,:,:)
|
|
||||||
integer, allocatable :: task_id(:)
|
|
||||||
integer :: done
|
|
||||||
real :: time, time0
|
|
||||||
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
|
||||||
zmq_socket_pull = new_zmq_pull_socket()
|
|
||||||
allocate(val(b%N), det(N_int, 2, b%N), task_id(N_det))
|
|
||||||
done = 0
|
|
||||||
more = 1
|
|
||||||
pt2(:) = 0d0
|
|
||||||
call CPU_TIME(time0)
|
|
||||||
do while (more == 1)
|
|
||||||
call pull_selection_results(zmq_socket_pull, pt2_mwen, val(1), det(1,1,1), N, task_id, ntask)
|
|
||||||
pt2 += pt2_mwen
|
|
||||||
do i=1, N
|
|
||||||
call add_to_selection_buffer(b, det(1,1,i), val(i))
|
|
||||||
end do
|
|
||||||
|
|
||||||
do i=1, ntask
|
|
||||||
if(task_id(i) == 0) then
|
|
||||||
print *, "Error in collector"
|
|
||||||
endif
|
|
||||||
call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id(i),more)
|
|
||||||
end do
|
|
||||||
done += ntask
|
|
||||||
call CPU_TIME(time)
|
|
||||||
! print *, "DONE" , done, time - time0
|
|
||||||
end do
|
|
||||||
|
|
||||||
|
|
||||||
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
|
||||||
call end_zmq_pull_socket(zmq_socket_pull)
|
|
||||||
call sort_selection_buffer(b)
|
|
||||||
end subroutine
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
integer function pt2_find(v, w)
|
|
||||||
implicit none
|
|
||||||
double precision :: v, w(N_det)
|
|
||||||
integer :: i,l,h
|
|
||||||
|
|
||||||
l = 0
|
|
||||||
h = N_det-1
|
|
||||||
|
|
||||||
do while(h >= l)
|
|
||||||
i = (h+l)/2
|
|
||||||
if(w(i+1) > v) then
|
|
||||||
h = i-1
|
|
||||||
else
|
|
||||||
l = i+1
|
|
||||||
end if
|
|
||||||
end do
|
|
||||||
pt2_find = l+1
|
|
||||||
end function
|
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ integer, comb_teeth ]
|
|
||||||
implicit none
|
|
||||||
comb_teeth = 100
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
subroutine get_first_tooth(computed, first_teeth)
|
|
||||||
implicit none
|
|
||||||
logical, intent(in) :: computed(N_det_generators)
|
|
||||||
integer, intent(out) :: first_teeth
|
|
||||||
integer :: i
|
|
||||||
|
|
||||||
first_teeth = 1
|
|
||||||
do i=first_det_of_comb, N_det_generators
|
|
||||||
if(not(computed(i))) then
|
|
||||||
first_teeth = i
|
|
||||||
exit
|
|
||||||
end if
|
|
||||||
end do
|
|
||||||
|
|
||||||
do i=comb_teeth, 1, -1
|
|
||||||
if(first_det_of_teeth(i) < first_teeth) then
|
|
||||||
first_teeth = i
|
|
||||||
exit
|
|
||||||
end if
|
|
||||||
end do
|
|
||||||
end subroutine
|
|
||||||
|
|
||||||
|
|
||||||
subroutine get_carlo_workbatch(maxWorkload, computed, comb, Ncomb, tbc)
|
|
||||||
implicit none
|
|
||||||
double precision, intent(in) :: maxWorkload
|
|
||||||
double precision, intent(out) :: comb(N_det_generators)
|
|
||||||
integer, intent(inout) :: tbc(0:N_det_generators)
|
|
||||||
integer, intent(out) :: Ncomb
|
|
||||||
logical, intent(inout) :: computed(N_det_generators)
|
|
||||||
integer :: i, dets(comb_teeth)
|
|
||||||
double precision :: myWorkload
|
|
||||||
|
|
||||||
myWorkload = 0d0
|
|
||||||
|
|
||||||
do i=1,size(comb)
|
|
||||||
call RANDOM_NUMBER(comb(i))
|
|
||||||
comb(i) = comb(i) * comb_step
|
|
||||||
call add_comb(comb(i), computed, tbc, myWorkload)
|
|
||||||
Ncomb = i
|
|
||||||
if(myWorkload > maxWorkload .and. i >= 50) exit
|
|
||||||
end do
|
|
||||||
call reorder_tbc(tbc)
|
|
||||||
end subroutine
|
|
||||||
|
|
||||||
|
|
||||||
subroutine reorder_tbc(tbc)
|
|
||||||
implicit none
|
|
||||||
integer, intent(inout) :: tbc(0:N_det_generators)
|
|
||||||
logical, allocatable :: ltbc(:)
|
|
||||||
integer :: i, ci
|
|
||||||
|
|
||||||
allocate(ltbc(N_det_generators))
|
|
||||||
ltbc = .false.
|
|
||||||
do i=1,tbc(0)
|
|
||||||
ltbc(tbc(i)) = .true.
|
|
||||||
end do
|
|
||||||
|
|
||||||
ci = 0
|
|
||||||
do i=1,N_det_generators
|
|
||||||
if(ltbc(i)) then
|
|
||||||
ci += 1
|
|
||||||
tbc(ci) = i
|
|
||||||
end if
|
|
||||||
end do
|
|
||||||
end subroutine
|
|
||||||
|
|
||||||
|
|
||||||
subroutine get_comb(stato, dets)
|
|
||||||
implicit none
|
|
||||||
double precision, intent(in) :: stato
|
|
||||||
integer, intent(out) :: dets(comb_teeth)
|
|
||||||
double precision :: curs
|
|
||||||
integer :: j
|
|
||||||
integer, external :: pt2_find
|
|
||||||
|
|
||||||
curs = 1d0 - stato
|
|
||||||
do j = comb_teeth, 1, -1
|
|
||||||
dets(j) = pt2_find(curs, cweight)
|
|
||||||
curs -= comb_step
|
|
||||||
end do
|
|
||||||
end subroutine
|
|
||||||
|
|
||||||
|
|
||||||
subroutine add_comb(comb, computed, tbc, workload)
|
|
||||||
implicit none
|
|
||||||
double precision, intent(in) :: comb
|
|
||||||
logical, intent(inout) :: computed(N_det_generators)
|
|
||||||
double precision, intent(inout) :: workload
|
|
||||||
integer, intent(inout) :: tbc(0:N_det_generators)
|
|
||||||
integer :: i, dets(comb_teeth)
|
|
||||||
|
|
||||||
call get_comb(comb, dets)
|
|
||||||
|
|
||||||
do i = 1, comb_teeth
|
|
||||||
if(not(computed(dets(i)))) then
|
|
||||||
tbc(0) += 1
|
|
||||||
tbc(tbc(0)) = dets(i)
|
|
||||||
workload += comb_workload(dets(i))
|
|
||||||
computed(dets(i)) = .true.
|
|
||||||
end if
|
|
||||||
end do
|
|
||||||
end subroutine
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, weight, (N_det_generators) ]
|
|
||||||
&BEGIN_PROVIDER [ double precision, cweight, (N_det_generators) ]
|
|
||||||
&BEGIN_PROVIDER [ double precision, comb_workload, (N_det_generators) ]
|
|
||||||
&BEGIN_PROVIDER [ double precision, comb_step ]
|
|
||||||
&BEGIN_PROVIDER [ integer, first_det_of_teeth, (comb_teeth+1) ]
|
|
||||||
&BEGIN_PROVIDER [ integer, first_det_of_comb ]
|
|
||||||
implicit none
|
|
||||||
integer :: i
|
|
||||||
double precision :: norm_left, stato
|
|
||||||
integer, external :: pt2_find
|
|
||||||
|
|
||||||
weight(1) = psi_coef_generators(1,1)**2
|
|
||||||
cweight(1) = psi_coef_generators(1,1)**2
|
|
||||||
|
|
||||||
do i=2,N_det_generators
|
|
||||||
weight(i) = psi_coef_generators(i,1)**2
|
|
||||||
cweight(i) = cweight(i-1) + psi_coef_generators(i,1)**2
|
|
||||||
end do
|
|
||||||
|
|
||||||
weight = weight / cweight(N_det_generators)
|
|
||||||
cweight = cweight / cweight(N_det_generators)
|
|
||||||
comb_workload = 1d0 / dfloat(N_det_generators)
|
|
||||||
|
|
||||||
norm_left = 1d0
|
|
||||||
|
|
||||||
comb_step = 1d0/dfloat(comb_teeth)
|
|
||||||
do i=1,N_det_generators
|
|
||||||
if(weight(i)/norm_left < comb_step/2d0) then
|
|
||||||
first_det_of_comb = i
|
|
||||||
exit
|
|
||||||
end if
|
|
||||||
norm_left -= weight(i)
|
|
||||||
end do
|
|
||||||
|
|
||||||
comb_step = 1d0 / dfloat(comb_teeth) * (1d0 - cweight(first_det_of_comb-1))
|
|
||||||
|
|
||||||
stato = 1d0 - comb_step! + 1d-5
|
|
||||||
do i=comb_teeth, 1, -1
|
|
||||||
first_det_of_teeth(i) = pt2_find(stato, cweight)
|
|
||||||
stato -= comb_step
|
|
||||||
end do
|
|
||||||
first_det_of_teeth(comb_teeth+1) = N_det_generators + 1
|
|
||||||
first_det_of_teeth(1) = first_det_of_comb
|
|
||||||
if(first_det_of_teeth(1) /= first_det_of_comb) stop "comb provider"
|
|
||||||
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
@ -13,7 +13,6 @@ end
|
|||||||
|
|
||||||
subroutine provide_everything
|
subroutine provide_everything
|
||||||
PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context
|
PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context
|
||||||
! PROVIDE ci_electronic_energy mo_tot_num N_int
|
|
||||||
end
|
end
|
||||||
|
|
||||||
subroutine run_wf
|
subroutine run_wf
|
||||||
@ -47,7 +46,7 @@ subroutine run_wf
|
|||||||
! ---------
|
! ---------
|
||||||
|
|
||||||
print *, 'PT2'
|
print *, 'PT2'
|
||||||
call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states_diag)
|
call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states)
|
||||||
|
|
||||||
!$OMP PARALLEL PRIVATE(i)
|
!$OMP PARALLEL PRIVATE(i)
|
||||||
i = omp_get_thread_num()
|
i = omp_get_thread_num()
|
||||||
@ -60,29 +59,6 @@ subroutine run_wf
|
|||||||
end do
|
end do
|
||||||
end
|
end
|
||||||
|
|
||||||
subroutine update_energy(energy)
|
|
||||||
implicit none
|
|
||||||
double precision, intent(in) :: energy(N_states_diag)
|
|
||||||
BEGIN_DOC
|
|
||||||
! Update energy when it is received from ZMQ
|
|
||||||
END_DOC
|
|
||||||
integer :: j,k
|
|
||||||
do j=1,N_states
|
|
||||||
do k=1,N_det
|
|
||||||
CI_eigenvectors(k,j) = psi_coef(k,j)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
call u_0_S2_u_0(CI_eigenvectors_s2,CI_eigenvectors,N_det,psi_det,N_int)
|
|
||||||
if (.True.) then
|
|
||||||
do k=1,size(ci_electronic_energy)
|
|
||||||
ci_electronic_energy(k) = energy(k)
|
|
||||||
enddo
|
|
||||||
TOUCH ci_electronic_energy CI_eigenvectors_s2 CI_eigenvectors
|
|
||||||
endif
|
|
||||||
|
|
||||||
call write_double(6,ci_energy,'Energy')
|
|
||||||
end
|
|
||||||
|
|
||||||
subroutine pt2_slave_tcp(i,energy)
|
subroutine pt2_slave_tcp(i,energy)
|
||||||
implicit none
|
implicit none
|
||||||
double precision, intent(in) :: energy(N_states_diag)
|
double precision, intent(in) :: energy(N_states_diag)
|
||||||
|
|||||||
429
plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f
Normal file
429
plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f
Normal file
@ -0,0 +1,429 @@
|
|||||||
|
subroutine ZMQ_pt2(pt2,relative_error)
|
||||||
|
use f77_zmq
|
||||||
|
use selection_types
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
character*(512) :: task
|
||||||
|
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
||||||
|
type(selection_buffer) :: b
|
||||||
|
integer, external :: omp_get_thread_num
|
||||||
|
double precision, intent(in) :: relative_error
|
||||||
|
double precision, intent(out) :: pt2(N_states)
|
||||||
|
|
||||||
|
|
||||||
|
double precision, allocatable :: pt2_detail(:,:), comb(:)
|
||||||
|
logical, allocatable :: computed(:)
|
||||||
|
integer, allocatable :: tbc(:)
|
||||||
|
integer :: i, j, Ncomb, generator_per_task, i_generator_end
|
||||||
|
integer, external :: pt2_find
|
||||||
|
|
||||||
|
double precision :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth)
|
||||||
|
double precision, external :: omp_get_wtime
|
||||||
|
double precision :: time0, time
|
||||||
|
|
||||||
|
allocate(pt2_detail(N_states, N_det_generators), comb(100000), computed(N_det_generators), tbc(0:N_det_generators))
|
||||||
|
sumabove = 0d0
|
||||||
|
sum2above = 0d0
|
||||||
|
Nabove = 0d0
|
||||||
|
|
||||||
|
provide nproc
|
||||||
|
|
||||||
|
!call random_seed()
|
||||||
|
|
||||||
|
computed = .false.
|
||||||
|
tbc(0) = first_det_of_comb - 1
|
||||||
|
do i=1, tbc(0)
|
||||||
|
tbc(i) = i
|
||||||
|
computed(i) = .true.
|
||||||
|
end do
|
||||||
|
|
||||||
|
pt2_detail = 0d0
|
||||||
|
|
||||||
|
time0 = omp_get_wtime()
|
||||||
|
print *, "grep - time - avg - err - n_combs"
|
||||||
|
do while(.true.)
|
||||||
|
|
||||||
|
call new_parallel_job(zmq_to_qp_run_socket,"pt2")
|
||||||
|
call zmq_put_psi(zmq_to_qp_run_socket,1,pt2_e0_denominator,size(pt2_e0_denominator))
|
||||||
|
call zmq_set_running(zmq_to_qp_run_socket)
|
||||||
|
call create_selection_buffer(1, 1*2, b)
|
||||||
|
|
||||||
|
! TODO PARAMETER : 1.d-2
|
||||||
|
call get_carlo_workbatch(1d-2, computed, comb, Ncomb, tbc)
|
||||||
|
generator_per_task = 1
|
||||||
|
do i=1,tbc(0)
|
||||||
|
i_generator_end = min(i+generator_per_task-1, tbc(0))
|
||||||
|
if(tbc(i) > 10) then
|
||||||
|
integer :: zero
|
||||||
|
zero = 0
|
||||||
|
write(task,*) (i_generator_end-i+1), zero, tbc(i:i_generator_end)
|
||||||
|
call add_task_to_taskserver(zmq_to_qp_run_socket,task)
|
||||||
|
else
|
||||||
|
do j=1,8
|
||||||
|
write(task,*) (i_generator_end-i+1), j, tbc(i:i_generator_end)
|
||||||
|
call add_task_to_taskserver(zmq_to_qp_run_socket,task)
|
||||||
|
end do
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
|
||||||
|
!$OMP PARALLEL DEFAULT(shared) SHARED(b, pt2, relative_error) PRIVATE(i) NUM_THREADS(nproc+1)
|
||||||
|
i = omp_get_thread_num()
|
||||||
|
if (i==0) then
|
||||||
|
call pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, sum2above, Nabove, relative_error, pt2)
|
||||||
|
else
|
||||||
|
call pt2_slave_inproc(i)
|
||||||
|
endif
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
call end_parallel_job(zmq_to_qp_run_socket, 'pt2')
|
||||||
|
tbc(0) = 0
|
||||||
|
if (pt2(1) /= 0.d0) then
|
||||||
|
exit
|
||||||
|
endif
|
||||||
|
end do
|
||||||
|
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
|
subroutine do_carlo(tbc, Ncomb, comb, pt2_detail, computed, sumabove, sum2above, Nabove)
|
||||||
|
integer, intent(in) :: tbc(0:N_det_generators), Ncomb
|
||||||
|
logical, intent(in) :: computed(N_det_generators)
|
||||||
|
double precision, intent(in) :: comb(Ncomb), pt2_detail(N_states, N_det_generators)
|
||||||
|
double precision, intent(inout) :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth)
|
||||||
|
integer :: i, dets(comb_teeth)
|
||||||
|
double precision :: myVal, myVal2
|
||||||
|
|
||||||
|
mainLoop : do i=1,Ncomb
|
||||||
|
call get_comb(comb(i), dets)
|
||||||
|
do j=1,comb_teeth
|
||||||
|
if(not(computed(dets(j)))) then
|
||||||
|
exit mainLoop
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
|
||||||
|
myVal = 0d0
|
||||||
|
myVal2 = 0d0
|
||||||
|
do j=comb_teeth,1,-1
|
||||||
|
myVal += pt2_detail(1, dets(j)) / weight(dets(j)) * comb_step
|
||||||
|
sumabove(j) += myVal
|
||||||
|
sum2above(j) += myVal**2
|
||||||
|
Nabove(j) += 1
|
||||||
|
end do
|
||||||
|
end do mainLoop
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
|
subroutine pt2_slave_inproc(i)
|
||||||
|
implicit none
|
||||||
|
integer, intent(in) :: i
|
||||||
|
|
||||||
|
call run_pt2_slave(1,i,pt2_e0_denominator)
|
||||||
|
end
|
||||||
|
|
||||||
|
subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, sum2above, Nabove, relative_error, pt2)
|
||||||
|
use f77_zmq
|
||||||
|
use selection_types
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
|
||||||
|
integer, intent(in) :: Ncomb
|
||||||
|
double precision, intent(inout) :: pt2_detail(N_states, N_det_generators)
|
||||||
|
double precision, intent(in) :: comb(Ncomb)
|
||||||
|
logical, intent(inout) :: computed(N_det_generators)
|
||||||
|
integer, intent(in) :: tbc(0:N_det_generators)
|
||||||
|
double precision, intent(inout) :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth), relative_error
|
||||||
|
double precision, intent(out) :: pt2(N_states)
|
||||||
|
|
||||||
|
|
||||||
|
type(selection_buffer), intent(inout) :: b
|
||||||
|
double precision :: pt2_mwen(N_states, N_det)
|
||||||
|
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
|
||||||
|
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
||||||
|
|
||||||
|
integer(ZMQ_PTR), external :: new_zmq_pull_socket
|
||||||
|
integer(ZMQ_PTR) :: zmq_socket_pull
|
||||||
|
|
||||||
|
integer :: msg_size, rc, more
|
||||||
|
integer :: acc, i, j, robin, N, ntask
|
||||||
|
double precision, allocatable :: val(:)
|
||||||
|
integer(bit_kind), allocatable :: det(:,:,:)
|
||||||
|
integer, allocatable :: task_id(:)
|
||||||
|
integer :: done, Nindex
|
||||||
|
integer, allocatable :: index(:)
|
||||||
|
double precision :: time, time0, timeLast
|
||||||
|
double precision, external :: omp_get_wtime
|
||||||
|
integer :: tooth, firstTBDcomb, orgTBDcomb
|
||||||
|
integer, allocatable :: parts_to_get(:)
|
||||||
|
logical, allocatable :: actually_computed(:)
|
||||||
|
|
||||||
|
allocate(actually_computed(N_det_generators), parts_to_get(N_det_generators))
|
||||||
|
actually_computed = computed
|
||||||
|
|
||||||
|
parts_to_get(:) = 1
|
||||||
|
parts_to_get(1:10) = 8
|
||||||
|
|
||||||
|
do i=1,tbc(0)
|
||||||
|
actually_computed(tbc(i)) = .false.
|
||||||
|
end do
|
||||||
|
|
||||||
|
orgTBDcomb = Nabove(1)
|
||||||
|
firstTBDcomb = 1
|
||||||
|
|
||||||
|
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
||||||
|
zmq_socket_pull = new_zmq_pull_socket()
|
||||||
|
allocate(val(b%N), det(N_int, 2, b%N), task_id(N_det), index(N_det))
|
||||||
|
done = 0
|
||||||
|
more = 1
|
||||||
|
time0 = omp_get_wtime()
|
||||||
|
timeLast = time0
|
||||||
|
|
||||||
|
pullLoop : do while (more == 1)
|
||||||
|
call pull_pt2_results(zmq_socket_pull, Nindex, index, pt2_mwen, task_id, ntask)
|
||||||
|
do i=1,Nindex
|
||||||
|
pt2_detail(:, index(i)) += pt2_mwen(:,i)
|
||||||
|
parts_to_get(index(i)) -= 1
|
||||||
|
if(parts_to_get(index(i)) < 0) then
|
||||||
|
stop "PARTS ??"
|
||||||
|
end if
|
||||||
|
if(parts_to_get(index(i)) == 0) actually_computed(index(i)) = .true.
|
||||||
|
end do
|
||||||
|
|
||||||
|
do i=1, ntask
|
||||||
|
if(task_id(i) == 0) then
|
||||||
|
print *, "Error in collector"
|
||||||
|
endif
|
||||||
|
call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id(i),more)
|
||||||
|
end do
|
||||||
|
done += ntask
|
||||||
|
|
||||||
|
time = omp_get_wtime()
|
||||||
|
|
||||||
|
if(time - timeLast > 30.0 .or. more /= 1) then
|
||||||
|
timeLast = time
|
||||||
|
do i=1, first_det_of_teeth(1)-1
|
||||||
|
if(not(actually_computed(i))) then
|
||||||
|
print *, "PT2 : deterministic part not finished"
|
||||||
|
cycle pullLoop
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
|
||||||
|
|
||||||
|
double precision :: E0, avg, eqt, prop
|
||||||
|
call do_carlo(tbc, Ncomb+1-firstTBDcomb, comb(firstTBDcomb), pt2_detail, actually_computed, sumabove, sum2above, Nabove)
|
||||||
|
firstTBDcomb = Nabove(1) - orgTBDcomb + 1
|
||||||
|
if(Nabove(1) < 2.0) cycle
|
||||||
|
call get_first_tooth(actually_computed, tooth)
|
||||||
|
|
||||||
|
E0 = sum(pt2_detail(1,:first_det_of_teeth(tooth)-1))
|
||||||
|
prop = ((1d0 - dfloat(comb_teeth - tooth + 1) * comb_step) - cweight(first_det_of_teeth(tooth)-1))
|
||||||
|
prop = prop / weight(first_det_of_teeth(tooth))
|
||||||
|
E0 += pt2_detail(1,first_det_of_teeth(tooth)) * prop
|
||||||
|
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)
|
||||||
|
if (dabs(eqt/avg) < relative_error) then
|
||||||
|
relative_error = 0.d0
|
||||||
|
pt2(1) = avg
|
||||||
|
exit
|
||||||
|
endif
|
||||||
|
end if
|
||||||
|
end do pullLoop
|
||||||
|
|
||||||
|
|
||||||
|
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
||||||
|
call end_zmq_pull_socket(zmq_socket_pull)
|
||||||
|
call sort_selection_buffer(b)
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
|
integer function pt2_find(v, w)
|
||||||
|
implicit none
|
||||||
|
double precision :: v, w(N_det)
|
||||||
|
integer :: i,l,h
|
||||||
|
|
||||||
|
l = 0
|
||||||
|
h = N_det-1
|
||||||
|
|
||||||
|
do while(h >= l)
|
||||||
|
i = (h+l)/2
|
||||||
|
if(w(i+1) > v) then
|
||||||
|
h = i-1
|
||||||
|
else
|
||||||
|
l = i+1
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
pt2_find = l+1
|
||||||
|
end function
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ integer, comb_teeth ]
|
||||||
|
implicit none
|
||||||
|
comb_teeth = 100
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
subroutine get_first_tooth(computed, first_teeth)
|
||||||
|
implicit none
|
||||||
|
logical, intent(in) :: computed(N_det_generators)
|
||||||
|
integer, intent(out) :: first_teeth
|
||||||
|
integer :: i
|
||||||
|
|
||||||
|
first_teeth = 1
|
||||||
|
do i=first_det_of_comb, N_det_generators
|
||||||
|
if(not(computed(i))) then
|
||||||
|
first_teeth = i
|
||||||
|
exit
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
|
||||||
|
do i=comb_teeth, 1, -1
|
||||||
|
if(first_det_of_teeth(i) < first_teeth) then
|
||||||
|
first_teeth = i
|
||||||
|
exit
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
|
subroutine get_carlo_workbatch(maxWorkload, computed, comb, Ncomb, tbc)
|
||||||
|
implicit none
|
||||||
|
double precision, intent(in) :: maxWorkload
|
||||||
|
double precision, intent(out) :: comb(N_det_generators)
|
||||||
|
integer, intent(inout) :: tbc(0:N_det_generators)
|
||||||
|
integer, intent(out) :: Ncomb
|
||||||
|
logical, intent(inout) :: computed(N_det_generators)
|
||||||
|
integer :: i, dets(comb_teeth)
|
||||||
|
double precision :: myWorkload
|
||||||
|
|
||||||
|
myWorkload = 0d0
|
||||||
|
|
||||||
|
do i=1,size(comb)
|
||||||
|
call RANDOM_NUMBER(comb(i))
|
||||||
|
comb(i) = comb(i) * comb_step
|
||||||
|
call add_comb(comb(i), computed, tbc, myWorkload)
|
||||||
|
Ncomb = i
|
||||||
|
if(myWorkload > maxWorkload .and. i >= 100) exit
|
||||||
|
end do
|
||||||
|
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
|
subroutine reorder_tbc(tbc)
|
||||||
|
implicit none
|
||||||
|
integer, intent(inout) :: tbc(0:N_det_generators)
|
||||||
|
logical, allocatable :: ltbc(:)
|
||||||
|
integer :: i, ci
|
||||||
|
|
||||||
|
allocate(ltbc(N_det_generators))
|
||||||
|
ltbc = .false.
|
||||||
|
do i=1,tbc(0)
|
||||||
|
ltbc(tbc(i)) = .true.
|
||||||
|
end do
|
||||||
|
|
||||||
|
ci = 0
|
||||||
|
do i=1,N_det_generators
|
||||||
|
if(ltbc(i)) then
|
||||||
|
ci += 1
|
||||||
|
tbc(ci) = i
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
|
subroutine get_comb(stato, dets)
|
||||||
|
implicit none
|
||||||
|
double precision, intent(in) :: stato
|
||||||
|
integer, intent(out) :: dets(comb_teeth)
|
||||||
|
double precision :: curs
|
||||||
|
integer :: j
|
||||||
|
integer, external :: pt2_find
|
||||||
|
|
||||||
|
curs = 1d0 - stato
|
||||||
|
do j = comb_teeth, 1, -1
|
||||||
|
dets(j) = pt2_find(curs, cweight)
|
||||||
|
curs -= comb_step
|
||||||
|
end do
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
|
subroutine add_comb(comb, computed, tbc, workload)
|
||||||
|
implicit none
|
||||||
|
double precision, intent(in) :: comb
|
||||||
|
logical, intent(inout) :: computed(N_det_generators)
|
||||||
|
double precision, intent(inout) :: workload
|
||||||
|
integer, intent(inout) :: tbc(0:N_det_generators)
|
||||||
|
integer :: i, dets(comb_teeth)
|
||||||
|
|
||||||
|
call get_comb(comb, dets)
|
||||||
|
|
||||||
|
do i = 1, comb_teeth
|
||||||
|
if(not(computed(dets(i)))) then
|
||||||
|
tbc(0) += 1
|
||||||
|
tbc(tbc(0)) = dets(i)
|
||||||
|
workload += comb_workload(dets(i))
|
||||||
|
computed(dets(i)) = .true.
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, weight, (N_det_generators) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, cweight, (N_det_generators) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, comb_workload, (N_det_generators) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, comb_step ]
|
||||||
|
&BEGIN_PROVIDER [ integer, first_det_of_teeth, (comb_teeth+1) ]
|
||||||
|
&BEGIN_PROVIDER [ integer, first_det_of_comb ]
|
||||||
|
implicit none
|
||||||
|
integer :: i
|
||||||
|
double precision :: norm_left, stato
|
||||||
|
integer, external :: pt2_find
|
||||||
|
|
||||||
|
weight(1) = psi_coef_generators(1,1)**2
|
||||||
|
cweight(1) = psi_coef_generators(1,1)**2
|
||||||
|
|
||||||
|
do i=2,N_det_generators
|
||||||
|
weight(i) = psi_coef_generators(i,1)**2
|
||||||
|
cweight(i) = cweight(i-1) + psi_coef_generators(i,1)**2
|
||||||
|
end do
|
||||||
|
|
||||||
|
weight = weight / cweight(N_det_generators)
|
||||||
|
cweight = cweight / cweight(N_det_generators)
|
||||||
|
comb_workload = 1d0 / dfloat(N_det_generators)
|
||||||
|
|
||||||
|
norm_left = 1d0
|
||||||
|
|
||||||
|
comb_step = 1d0/dfloat(comb_teeth)
|
||||||
|
do i=1,N_det_generators
|
||||||
|
if(weight(i)/norm_left < comb_step/2d0) then
|
||||||
|
first_det_of_comb = i
|
||||||
|
exit
|
||||||
|
end if
|
||||||
|
norm_left -= weight(i)
|
||||||
|
end do
|
||||||
|
|
||||||
|
comb_step = 1d0 / dfloat(comb_teeth) * (1d0 - cweight(first_det_of_comb-1))
|
||||||
|
|
||||||
|
stato = 1d0 - comb_step! + 1d-5
|
||||||
|
do i=comb_teeth, 1, -1
|
||||||
|
first_det_of_teeth(i) = pt2_find(stato, cweight)
|
||||||
|
stato -= comb_step
|
||||||
|
end do
|
||||||
|
first_det_of_teeth(comb_teeth+1) = N_det_generators + 1
|
||||||
|
first_det_of_teeth(1) = first_det_of_comb
|
||||||
|
if(first_det_of_teeth(1) /= first_det_of_comb) stop "comb provider"
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
@ -74,28 +74,6 @@ subroutine run_wf
|
|||||||
end do
|
end do
|
||||||
end
|
end
|
||||||
|
|
||||||
subroutine update_energy(energy)
|
|
||||||
implicit none
|
|
||||||
double precision, intent(in) :: energy(N_states)
|
|
||||||
BEGIN_DOC
|
|
||||||
! Update energy when it is received from ZMQ
|
|
||||||
END_DOC
|
|
||||||
integer :: j,k
|
|
||||||
do j=1,N_states
|
|
||||||
do k=1,N_det
|
|
||||||
CI_eigenvectors(k,j) = psi_coef(k,j)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
call u_0_S2_u_0(CI_eigenvectors_s2,CI_eigenvectors,N_det,psi_det,N_int)
|
|
||||||
if (.True.) then
|
|
||||||
do k=1,N_states
|
|
||||||
ci_electronic_energy(k) = energy(k)
|
|
||||||
enddo
|
|
||||||
TOUCH ci_electronic_energy CI_eigenvectors_s2 CI_eigenvectors
|
|
||||||
endif
|
|
||||||
|
|
||||||
call write_double(6,ci_energy,'Energy')
|
|
||||||
end
|
|
||||||
|
|
||||||
subroutine selection_slave_tcp(i,energy)
|
subroutine selection_slave_tcp(i,energy)
|
||||||
implicit none
|
implicit none
|
||||||
|
|||||||
@ -60,28 +60,6 @@ subroutine run_wf
|
|||||||
end do
|
end do
|
||||||
end
|
end
|
||||||
|
|
||||||
subroutine update_energy(energy)
|
|
||||||
implicit none
|
|
||||||
double precision, intent(in) :: energy(N_states)
|
|
||||||
BEGIN_DOC
|
|
||||||
! Update energy when it is received from ZMQ
|
|
||||||
END_DOC
|
|
||||||
integer :: j,k
|
|
||||||
do j=1,N_states
|
|
||||||
do k=1,N_det
|
|
||||||
CI_eigenvectors(k,j) = psi_coef(k,j)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
call u_0_S2_u_0(CI_eigenvectors_s2,CI_eigenvectors,N_det,psi_det,N_int)
|
|
||||||
if (.True.) then
|
|
||||||
do k=1,N_states
|
|
||||||
ci_electronic_energy(k) = energy(k)
|
|
||||||
enddo
|
|
||||||
TOUCH ci_electronic_energy CI_eigenvectors_s2 CI_eigenvectors
|
|
||||||
endif
|
|
||||||
|
|
||||||
call write_double(6,ci_energy,'Energy')
|
|
||||||
end
|
|
||||||
|
|
||||||
subroutine selection_slave_tcp(i,energy)
|
subroutine selection_slave_tcp(i,energy)
|
||||||
implicit none
|
implicit none
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user