2016-11-14 15:50:28 +01:00
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program fci_zmq
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implicit none
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integer :: i,j,k
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logical, external :: detEq
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double precision, allocatable :: pt2(:)
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integer :: degree
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2016-11-30 17:33:34 +01:00
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double precision :: threshold_davidson_in
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2016-11-14 15:50:28 +01:00
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allocate (pt2(N_states))
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pt2 = 1.d0
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2016-11-30 17:33:34 +01:00
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threshold_davidson_in = threshold_davidson
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threshold_davidson = 1.d-5
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SOFT_TOUCH threshold_davidson
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2016-11-14 15:50:28 +01:00
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if (N_det > N_det_max) then
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call diagonalize_CI
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call save_wavefunction
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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N_det = N_det_max
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soft_touch N_det psi_det psi_coef
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call diagonalize_CI
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call save_wavefunction
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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do k=1,N_states
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print*,'State ',k
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print *, 'PT2 = ', pt2(k)
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print *, 'E = ', CI_energy(k)
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print *, 'E+PT2 = ', CI_energy(k) + pt2(k)
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print *, '-----'
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enddo
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endif
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double precision :: E_CI_before(N_states)
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2016-11-30 17:33:34 +01:00
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integer :: n_det_before, to_select
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2016-11-14 15:50:28 +01:00
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print*,'Beginning the selection ...'
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E_CI_before(1:N_states) = CI_energy(1:N_states)
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do while ( (N_det < N_det_max) .and. (maxval(abs(pt2(1:N_states))) > pt2_max) )
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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do k=1, N_states
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print*,'State ',k
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print *, 'PT2 = ', pt2(k)
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print *, 'E = ', CI_energy(k)
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print *, 'E(before)+PT2 = ', E_CI_before(k)+pt2(k)
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enddo
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print *, '-----'
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if(N_states.gt.1)then
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print*,'Variational Energy difference'
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do i = 2, N_states
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print*,'Delta E = ',CI_energy(i) - CI_energy(1)
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enddo
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endif
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if(N_states.gt.1)then
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print*,'Variational + perturbative Energy difference'
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do i = 2, N_states
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print*,'Delta E = ',E_CI_before(i)+ pt2(i) - (E_CI_before(1) + pt2(1))
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enddo
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endif
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E_CI_before(1:N_states) = CI_energy(1:N_states)
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call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
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2016-11-30 17:33:34 +01:00
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n_det_before = N_det
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to_select = 3*N_det
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to_select = max(256-to_select, 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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PROVIDE psi_coef
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PROVIDE psi_det
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PROVIDE psi_det_sorted
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if (N_det == N_det_max) then
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threshold_davidson = threshold_davidson_in
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TOUCH threshold_davidson
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endif
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call diagonalize_CI
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call save_wavefunction
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call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
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2016-11-14 15:50:28 +01:00
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enddo
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2016-11-30 17:33:34 +01:00
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if (N_det < N_det_max) then
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threshold_davidson = threshold_davidson_in
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TOUCH threshold_davidson
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call diagonalize_CI
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call save_wavefunction
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call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
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endif
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2016-11-14 15:50:28 +01:00
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integer :: exc_max, degree_min
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exc_max = 0
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print *, 'CAS determinants : ', N_det_cas
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2016-11-30 17:33:34 +01:00
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do i=1,min(N_det_cas,20)
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2016-11-14 15:50:28 +01:00
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do k=i,N_det_cas
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call get_excitation_degree(psi_cas(1,1,k),psi_cas(1,1,i),degree,N_int)
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exc_max = max(exc_max,degree)
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enddo
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print *, psi_cas_coef(i,:)
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call debug_det(psi_cas(1,1,i),N_int)
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print *, ''
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enddo
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print *, 'Max excitation degree in the CAS :', exc_max
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if(do_pt2_end)then
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print*,'Last iteration only to compute the PT2'
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threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
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threshold_generators = max(threshold_generators,threshold_generators_pt2)
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TOUCH threshold_selectors threshold_generators
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E_CI_before(1:N_states) = CI_energy(1:N_states)
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call ZMQ_selection(0, pt2)
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print *, 'Final step'
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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do k=1,N_states
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print *, 'State', k
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2016-11-14 23:57:23 +01:00
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print *, 'PT2 = ', pt2(k)
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print *, 'E = ', E_CI_before(k)
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print *, 'E+PT2 = ', E_CI_before(k)+pt2(k)
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2016-11-14 15:50:28 +01:00
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print *, '-----'
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enddo
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call ezfio_set_cas_sd_zmq_energy_pt2(E_CI_before+pt2)
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endif
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call save_wavefunction
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call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
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2016-11-30 17:33:34 +01:00
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call ezfio_set_cas_sd_zmq_energy_pt2(E_CI_before(1)+pt2(1))
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2016-11-14 15:50:28 +01:00
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end
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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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if (.True.) then
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PROVIDE pt2_e0_denominator
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N = max(N_in,1)
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provide nproc
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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,pt2_e0_denominator,size(pt2_e0_denominator))
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call zmq_set_running(zmq_to_qp_run_socket)
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call create_selection_buffer(N, N*2, b)
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endif
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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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2016-11-16 13:59:24 +01:00
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do i= 1, N_det_generators,step
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i_generator_start = i
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i_generator_max = min(i+step-1,N_det_generators)
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2016-11-14 15:50:28 +01:00
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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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!$OMP PARALLEL DEFAULT(shared) SHARED(b, pt2) PRIVATE(i) NUM_THREADS(nproc+1)
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i = omp_get_thread_num()
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if (i==0) then
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call selection_collector(b, pt2)
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else
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call selection_slave_inproc(i)
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endif
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!$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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if (s2_eig) then
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call make_s2_eigenfunction
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endif
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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,pt2_e0_denominator)
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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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