2016-07-12 14:29:17 +02:00
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2016-07-19 10:15:26 +02:00
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program fci_zmq
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implicit none
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integer :: i,k
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double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
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integer :: N_st, degree
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N_st = N_states
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allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
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character*(64) :: perturbation
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pt2 = 1.d0
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diag_algorithm = "Lapack"
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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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print *, 'PT2 = ', pt2
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print *, 'E = ', CI_energy
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print *, 'E+PT2 = ', CI_energy+pt2
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print *, '-----'
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endif
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double precision :: i_H_psi_array(N_states),diag_H_mat_elem,h,i_O1_psi_array(N_states)
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double precision :: E_CI_before(N_states)
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provide selection_criterion
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if(read_wf)then
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call i_H_psi(psi_det(1,1,N_det),psi_det,psi_coef,N_int,N_det,psi_det_size,N_states,i_H_psi_array)
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h = diag_H_mat_elem(psi_det(1,1,N_det),N_int)
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selection_criterion = dabs(psi_coef(N_det,1) * (i_H_psi_array(1) - h * psi_coef(N_det,1))) * 0.1d0
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soft_touch selection_criterion
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endif
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integer :: n_det_before
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print*,'Beginning the selection ...'
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E_CI_before = CI_energy
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do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
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!selection_criterion = 1d-7
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print *, selection_criterion, "+++++++++++++++++++++++++++++++++++++++", N_det
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n_det_before = N_det
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! call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st)
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call ZMQ_selection()
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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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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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endif
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call diagonalize_CI
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call save_wavefunction
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if(n_det_before == N_det)then
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selection_criterion = selection_criterion * 0.1d0
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endif
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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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E_CI_before = CI_energy
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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 = CI_energy
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call ezfio_set_full_ci_energy(CI_energy)
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enddo
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N_det = min(N_det_max,N_det)
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touch N_det psi_det psi_coef
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call diagonalize_CI
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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 = 1.d0
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! threshold_generators = 0.999d0
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! call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag, N_st)
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!
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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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! print *, 'PT2 = ', pt2
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! print *, 'E = ', CI_energy
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! print *, 'E+PT2 = ', CI_energy+pt2
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! print *, '-----'
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! call ezfio_set_full_ci_energy_pt2(CI_energy+pt2)
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! endif
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call save_wavefunction
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end
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subroutine ZMQ_selection()
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2016-07-11 12:36:58 +02:00
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use f77_zmq
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implicit none
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BEGIN_DOC
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! Massively parallel Full-CI
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END_DOC
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integer :: i,ithread
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integer(ZMQ_PTR) :: zmq_socket_push
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2016-07-13 18:12:25 +02:00
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integer(ZMQ_PTR), external :: new_zmq_push_socket
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2016-07-11 12:36:58 +02:00
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zmq_context = f77_zmq_ctx_new ()
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2016-07-13 18:12:25 +02:00
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PROVIDE H_apply_buffer_allocated
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PROVIDE ci_electronic_energy
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PROVIDE nproc
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!$OMP PARALLEL PRIVATE(i,ithread,zmq_socket_push) num_threads(nproc+1)
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ithread = omp_get_thread_num()
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if (ithread == 0) then
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call receive_selected_determinants()
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else
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2016-07-19 10:15:26 +02:00
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zmq_socket_push = new_zmq_push_socket(1)
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2016-07-13 18:12:25 +02:00
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do i=ithread,N_det_generators,nproc
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2016-07-19 10:15:26 +02:00
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print *, i, "/", N_det_generators
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call select_connected(i, max(100, N_det), ci_electronic_energy,zmq_socket_push)
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2016-07-13 18:12:25 +02:00
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enddo
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if (ithread == 1) then
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integer :: rc
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rc = f77_zmq_send(zmq_socket_push,0,1,0)
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if (rc /= 1) then
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stop 'Error sending termination signal'
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endif
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2016-07-11 12:36:58 +02:00
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endif
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2016-07-19 10:15:26 +02:00
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call end_zmq_push_socket(zmq_socket_push, 1)
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2016-07-11 12:36:58 +02:00
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endif
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2016-07-13 18:12:25 +02:00
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!$OMP END PARALLEL
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call copy_H_apply_buffer_to_wf()
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2016-07-11 12:36:58 +02:00
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end
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2016-07-19 10:15:26 +02:00
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! program Full_CI_ZMQ
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! use f77_zmq
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! implicit none
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! BEGIN_DOC
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! ! Massively parallel Full-CI
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! END_DOC
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!
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! integer :: i,ithread
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!
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! integer(ZMQ_PTR) :: zmq_socket_push
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! integer(ZMQ_PTR), external :: new_zmq_push_socket
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! zmq_context = f77_zmq_ctx_new ()
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! PROVIDE H_apply_buffer_allocated
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!
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! do while (N_det < N_det_max)
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!
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! PROVIDE ci_electronic_energy
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! PROVIDE nproc
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! !$OMP PARALLEL PRIVATE(i,ithread,zmq_socket_push) num_threads(nproc+1)
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! ithread = omp_get_thread_num()
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! if (ithread == 0) then
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! call receive_selected_determinants()
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! else
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! zmq_socket_push = new_zmq_push_socket(0)
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!
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! do i=ithread,N_det_generators,nproc
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! print *, i , "/", N_det_generators
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! call select_connected(i, 1.d-7, ci_electronic_energy,zmq_socket_push)
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! enddo
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! print *, "END .... "
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!
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! if (ithread == 1) then
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! integer :: rc
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! rc = f77_zmq_send(zmq_socket_push,0,1,0)
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! if (rc /= 1) then
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! stop 'Error sending termination signal'
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! endif
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! endif
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! call end_zmq_push_socket(zmq_socket_push, 0)
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! endif
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! !$OMP END PARALLEL
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! call copy_H_apply_buffer_to_wf()
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! call diagonalize_CI()
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! call save_wavefunction()
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! end do
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!
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! end
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