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https://github.com/QuantumPackage/qp2.git
synced 2024-08-15 00:38:34 +02:00
working on complex davidson
This commit is contained in:
parent
5418ed0f1c
commit
f869d347b8
@ -45,13 +45,19 @@ subroutine run_cipsi
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if (N_det > N_det_max) then
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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_det = psi_det_sorted
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if (is_complex) then
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psi_coef_complex = psi_coef_sorted_complex
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N_det = N_det_max
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soft_touch N_det psi_det psi_coef_complex
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else
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psi_coef = psi_coef_sorted
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psi_coef = psi_coef_sorted
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N_det = N_det_max
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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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soft_touch N_det psi_det psi_coef
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endif
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if (s2_eig) then
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if (s2_eig) then
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call make_s2_eigenfunction
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call make_s2_eigenfunction
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endif
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endif
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call diagonalize_CI
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call diagonalize_ci
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call save_wavefunction
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call save_wavefunction
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endif
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endif
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@ -109,8 +115,11 @@ subroutine run_cipsi
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to_select = int(sqrt(dble(N_states))*dble(N_det)*selection_factor)
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to_select = int(sqrt(dble(N_states))*dble(N_det)*selection_factor)
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to_select = max(N_states_diag, to_select)
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to_select = max(N_states_diag, to_select)
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call ZMQ_selection(to_select, pt2, variance, norm)
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call ZMQ_selection(to_select, pt2, variance, norm)
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if (is_complex) then
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PROVIDE psi_coef_complex
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else
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PROVIDE psi_coef
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PROVIDE psi_coef
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endif
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PROVIDE psi_det
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PROVIDE psi_det
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PROVIDE psi_det_sorted
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PROVIDE psi_det_sorted
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@ -89,22 +89,94 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_st, sze,
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character*(512) :: msg
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character*(512) :: msg
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integer :: imin, imax, ishift, istep
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integer :: imin, imax, ishift, istep
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integer, allocatable :: psi_det_read(:,:,:)
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double precision, allocatable :: v_t(:,:), s_t(:,:), u_t(:,:)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t, v_t, s_t
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! Get wave function (u_t)
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! -----------------------
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integer :: rc, ni, nj
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integer :: rc, ni, nj
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integer*8 :: rc8
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integer*8 :: rc8
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integer :: N_states_read, N_det_read, psi_det_size_read
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integer :: N_states_read, N_det_read, psi_det_size_read
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integer :: N_det_selectors_read, N_det_generators_read
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integer :: N_det_selectors_read, N_det_generators_read
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integer, external :: zmq_get_dvector
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integer, allocatable :: psi_det_read(:,:,:)
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logical :: sending
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integer, external :: get_task_from_taskserver
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integer, external :: task_done_to_taskserver
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integer :: k
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integer :: ierr
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! integer, external :: zmq_get_dvector
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integer, external :: zmq_get_dmatrix
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integer, external :: zmq_get_dmatrix
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if (is_complex) then
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complex*16, allocatable :: v_tc(:,:), s_tc(:,:), u_tc(:,:)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_tc, v_tc, s_tc
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! Get wave function (u_tc)
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! -----------------------
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PROVIDE psi_det_beta_unique psi_bilinear_matrix_order_transp_reverse psi_det_alpha_unique
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PROVIDE psi_bilinear_matrix_transp_values_complex psi_bilinear_matrix_values_complex psi_bilinear_matrix_columns_loc
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PROVIDE ref_bitmask_energy nproc
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PROVIDE mpi_initialized
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allocate(u_tc(N_st,N_det))
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!todo: resize for complex?
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! Warning : dimensions are modified for efficiency, It is OK since we get the
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! full matrix
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if (size(u_tc,kind=8) < 8388608_8) then
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ni = size(u_tc)
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nj = 1
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else
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ni = 8388608
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nj = int(size(u_tc,kind=8)/8388608_8,4) + 1
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endif
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do while (zmq_get_cdmatrix(zmq_to_qp_run_socket, worker_id, 'u_tc', u_tc, ni, nj, size(u_tc,kind=8)) == -1)
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print *, 'mpi_rank, N_states_diag, N_det'
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print *, mpi_rank, N_states_diag, N_det
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stop 'u_t'
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enddo
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IRP_IF MPI
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include 'mpif.h'
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call broadcast_chunks_complex_double(u_tc,size(u_tc,kind=8))
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IRP_ENDIF
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! Run tasks
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! ---------
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sending=.False.
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allocate(v_tc(N_st,N_det), s_tc(N_st,N_det))
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do
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if (get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, msg) == -1) then
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exit
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endif
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if(task_id == 0) exit
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read (msg,*) imin, imax, ishift, istep
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do k=imin,imax
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v_tc(:,k) = (0.d0,0.d0)
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s_tc(:,k) = (0.d0,0.d0)
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enddo
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call h_s2_u_0_nstates_openmp_work_complex(v_tc,s_tc,u_tc,N_st,N_det,imin,imax,ishift,istep)
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if (task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id) == -1) then
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print *, irp_here, 'Unable to send task_done'
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endif
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call davidson_push_results_async_recv(zmq_socket_push, sending)
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call davidson_push_results_async_send_complex(zmq_socket_push, v_tc, s_tc, imin, imax, task_id, sending)
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end do
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deallocate(u_tc,v_tc, s_tc)
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call davidson_push_results_async_recv(zmq_socket_push, sending)
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else
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double precision, allocatable :: v_t(:,:), s_t(:,:), u_t(:,:)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t, v_t, s_t
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! Get wave function (u_t)
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! -----------------------
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PROVIDE psi_det_beta_unique psi_bilinear_matrix_order_transp_reverse psi_det_alpha_unique
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PROVIDE psi_det_beta_unique psi_bilinear_matrix_order_transp_reverse psi_det_alpha_unique
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PROVIDE psi_bilinear_matrix_transp_values psi_bilinear_matrix_values psi_bilinear_matrix_columns_loc
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PROVIDE psi_bilinear_matrix_transp_values psi_bilinear_matrix_values psi_bilinear_matrix_columns_loc
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PROVIDE ref_bitmask_energy nproc
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PROVIDE ref_bitmask_energy nproc
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@ -130,28 +202,21 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_st, sze,
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IRP_IF MPI
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IRP_IF MPI
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include 'mpif.h'
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include 'mpif.h'
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integer :: ierr
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call broadcast_chunks_double(u_t,size(u_t,kind=8))
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call broadcast_chunks_double(u_t,size(u_t,kind=8))
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IRP_ENDIF
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IRP_ENDIF
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! Run tasks
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! Run tasks
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! ---------
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! ---------
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logical :: sending
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sending=.False.
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sending=.False.
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allocate(v_t(N_st,N_det), s_t(N_st,N_det))
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allocate(v_t(N_st,N_det), s_t(N_st,N_det))
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do
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do
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integer, external :: get_task_from_taskserver
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integer, external :: task_done_to_taskserver
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if (get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, msg) == -1) then
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if (get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, msg) == -1) then
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exit
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exit
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endif
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endif
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if(task_id == 0) exit
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if(task_id == 0) exit
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read (msg,*) imin, imax, ishift, istep
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read (msg,*) imin, imax, ishift, istep
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integer :: k
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do k=imin,imax
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do k=imin,imax
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v_t(:,k) = 0.d0
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v_t(:,k) = 0.d0
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s_t(:,k) = 0.d0
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s_t(:,k) = 0.d0
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@ -165,7 +230,7 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_st, sze,
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end do
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end do
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deallocate(u_t,v_t, s_t)
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deallocate(u_t,v_t, s_t)
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call davidson_push_results_async_recv(zmq_socket_push, sending)
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call davidson_push_results_async_recv(zmq_socket_push, sending)
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endif
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end subroutine
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end subroutine
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@ -533,6 +598,7 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze)
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end
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end
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BEGIN_PROVIDER [ integer, nthreads_davidson ]
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BEGIN_PROVIDER [ integer, nthreads_davidson ]
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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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@ -643,3 +709,365 @@ integer function zmq_get_N_states_diag(zmq_to_qp_run_socket, worker_id)
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IRP_ENDIF
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IRP_ENDIF
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end
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end
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!==============================================================================!
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! !
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! Complex !
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! !
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!==============================================================================!
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subroutine davidson_push_results_complex(zmq_socket_push, v_t, s_t, imin, imax, task_id)
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!todo: implement for complex; check double sz
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print*,irp_here,' not implemented for complex'
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stop -1
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use f77_zmq
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implicit none
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BEGIN_DOC
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! Push the results of $H | U \rangle$ from a worker to the master.
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END_DOC
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integer(ZMQ_PTR) ,intent(in) :: zmq_socket_push
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integer ,intent(in) :: task_id, imin, imax
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complex*16 ,intent(in) :: v_t(N_states_diag,N_det)
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complex*16 ,intent(in) :: s_t(N_states_diag,N_det)
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integer :: rc, sz
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integer*8 :: rc8
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sz = (imax-imin+1)*N_states_diag
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rc = f77_zmq_send( zmq_socket_push, task_id, 4, ZMQ_SNDMORE)
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if(rc /= 4) stop 'davidson_push_results failed to push task_id'
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rc = f77_zmq_send( zmq_socket_push, imin, 4, ZMQ_SNDMORE)
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if(rc /= 4) stop 'davidson_push_results failed to push imin'
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rc = f77_zmq_send( zmq_socket_push, imax, 4, ZMQ_SNDMORE)
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if(rc /= 4) stop 'davidson_push_results failed to push imax'
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!todo: double sz for complex?
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rc8 = f77_zmq_send8( zmq_socket_push, v_t(1,imin), 8_8*sz, ZMQ_SNDMORE)
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if(rc8 /= 8_8*sz) stop 'davidson_push_results failed to push vt'
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!todo: double sz for complex?
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rc8 = f77_zmq_send8( zmq_socket_push, s_t(1,imin), 8_8*sz, 0)
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if(rc8 /= 8_8*sz) stop 'davidson_push_results failed to push st'
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! Activate is zmq_socket_push is a REQ
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IRP_IF ZMQ_PUSH
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IRP_ELSE
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character*(2) :: ok
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rc = f77_zmq_recv( zmq_socket_push, ok, 2, 0)
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if ((rc /= 2).and.(ok(1:2)/='ok')) then
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print *, irp_here, ': f77_zmq_recv( zmq_socket_push, ok, 2, 0)'
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stop -1
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endif
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IRP_ENDIF
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end subroutine
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subroutine davidson_push_results_async_send_complex(zmq_socket_push, v_t, s_t, imin, imax, task_id,sending)
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!todo: implement for complex; check double sz
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print*,irp_here,' not implemented for complex'
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stop -1
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use f77_zmq
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implicit none
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BEGIN_DOC
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! Push the results of $H | U \rangle$ from a worker to the master.
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END_DOC
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integer(ZMQ_PTR) ,intent(in) :: zmq_socket_push
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integer ,intent(in) :: task_id, imin, imax
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complex*16 ,intent(in) :: v_t(N_states_diag,N_det)
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complex*16 ,intent(in) :: s_t(N_states_diag,N_det)
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logical ,intent(inout) :: sending
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integer :: rc, sz
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integer*8 :: rc8
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if (sending) then
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print *, irp_here, ': sending=true'
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stop -1
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endif
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sending = .True.
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sz = (imax-imin+1)*N_states_diag
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rc = f77_zmq_send( zmq_socket_push, task_id, 4, ZMQ_SNDMORE)
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if(rc /= 4) stop 'davidson_push_results failed to push task_id'
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rc = f77_zmq_send( zmq_socket_push, imin, 4, ZMQ_SNDMORE)
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if(rc /= 4) stop 'davidson_push_results failed to push imin'
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rc = f77_zmq_send( zmq_socket_push, imax, 4, ZMQ_SNDMORE)
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if(rc /= 4) stop 'davidson_push_results failed to push imax'
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!todo: double sz for complex?
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rc8 = f77_zmq_send8( zmq_socket_push, v_t(1,imin), 8_8*sz, ZMQ_SNDMORE)
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if(rc8 /= 8_8*sz) stop 'davidson_push_results failed to push vt'
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!todo: double sz for complex?
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rc8 = f77_zmq_send8( zmq_socket_push, s_t(1,imin), 8_8*sz, 0)
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if(rc8 /= 8_8*sz) stop 'davidson_push_results failed to push st'
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end subroutine
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subroutine davidson_pull_results_complex(zmq_socket_pull, v_t, s_t, imin, imax, task_id)
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!todo: implement for complex; check double sz
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print*,irp_here,' not implemented for complex'
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stop -1
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use f77_zmq
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implicit none
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BEGIN_DOC
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! Pull the results of $H | U \rangle$ on the master.
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END_DOC
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integer(ZMQ_PTR) ,intent(in) :: zmq_socket_pull
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integer ,intent(out) :: task_id, imin, imax
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complex*16 ,intent(out) :: v_t(N_states_diag,N_det)
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complex*16 ,intent(out) :: s_t(N_states_diag,N_det)
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integer :: rc, sz
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integer*8 :: rc8
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rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)
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if(rc /= 4) stop 'davidson_pull_results failed to pull task_id'
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rc = f77_zmq_recv( zmq_socket_pull, imin, 4, 0)
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if(rc /= 4) stop 'davidson_pull_results failed to pull imin'
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rc = f77_zmq_recv( zmq_socket_pull, imax, 4, 0)
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if(rc /= 4) stop 'davidson_pull_results failed to pull imax'
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sz = (imax-imin+1)*N_states_diag
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|
|
||||||
|
!todo: double sz for complex?
|
||||||
|
rc8 = f77_zmq_recv8( zmq_socket_pull, v_t(1,imin), 8_8*sz, 0)
|
||||||
|
if(rc8 /= 8*sz) stop 'davidson_pull_results failed to pull v_t'
|
||||||
|
|
||||||
|
!todo: double sz for complex?
|
||||||
|
rc8 = f77_zmq_recv8( zmq_socket_pull, s_t(1,imin), 8_8*sz, 0)
|
||||||
|
if(rc8 /= 8*sz) stop 'davidson_pull_results failed to pull s_t'
|
||||||
|
|
||||||
|
! Activate if zmq_socket_pull is a REP
|
||||||
|
IRP_IF ZMQ_PUSH
|
||||||
|
IRP_ELSE
|
||||||
|
rc = f77_zmq_send( zmq_socket_pull, 'ok', 2, 0)
|
||||||
|
if (rc /= 2) then
|
||||||
|
print *, irp_here, ' : f77_zmq_send (zmq_socket_pull,...'
|
||||||
|
stop -1
|
||||||
|
endif
|
||||||
|
IRP_ENDIF
|
||||||
|
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
|
subroutine davidson_collector_complex(zmq_to_qp_run_socket, zmq_socket_pull, v0, s0, sze, N_st)
|
||||||
|
!todo: implement for complex; check conjg v_t s_t
|
||||||
|
print*,irp_here,' not implemented for complex'
|
||||||
|
stop -1
|
||||||
|
use f77_zmq
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Routine collecting the results of the workers in Davidson's algorithm.
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
|
||||||
|
integer, intent(in) :: sze, N_st
|
||||||
|
integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
|
||||||
|
|
||||||
|
complex*16 ,intent(inout) :: v0(sze, N_st)
|
||||||
|
complex*16 ,intent(inout) :: s0(sze, N_st)
|
||||||
|
|
||||||
|
integer :: more, task_id, imin, imax
|
||||||
|
|
||||||
|
complex*16, allocatable :: v_t(:,:), s_t(:,:)
|
||||||
|
logical :: sending
|
||||||
|
integer :: i,j
|
||||||
|
integer, external :: zmq_delete_task_async_send
|
||||||
|
integer, external :: zmq_delete_task_async_recv
|
||||||
|
|
||||||
|
allocate(v_t(N_st,N_det), s_t(N_st,N_det))
|
||||||
|
v0 = (0.d0,0.d0)
|
||||||
|
s0 = (0.d0,0.d0)
|
||||||
|
more = 1
|
||||||
|
sending = .False.
|
||||||
|
do while (more == 1)
|
||||||
|
call davidson_pull_results_complex(zmq_socket_pull, v_t, s_t, imin, imax, task_id)
|
||||||
|
if (zmq_delete_task_async_send(zmq_to_qp_run_socket,task_id,sending) == -1) then
|
||||||
|
stop 'davidson: Unable to delete task (send)'
|
||||||
|
endif
|
||||||
|
do j=1,N_st
|
||||||
|
do i=imin,imax
|
||||||
|
!todo: conjg or no?
|
||||||
|
print*,irp_here,' not implemented for complex (conjg?)'
|
||||||
|
v0(i,j) = v0(i,j) + v_t(j,i)
|
||||||
|
s0(i,j) = s0(i,j) + s_t(j,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
if (zmq_delete_task_async_recv(zmq_to_qp_run_socket,more,sending) == -1) then
|
||||||
|
stop 'davidson: Unable to delete task (recv)'
|
||||||
|
endif
|
||||||
|
end do
|
||||||
|
deallocate(v_t,s_t)
|
||||||
|
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
subroutine h_s2_u_0_nstates_zmq_complex(v_0,s_0,u_0,N_st,sze)
|
||||||
|
!todo: implement for complex
|
||||||
|
print*,irp_here,' not implemented for complex'
|
||||||
|
stop -1
|
||||||
|
use omp_lib
|
||||||
|
use bitmasks
|
||||||
|
use f77_zmq
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Computes $v_0 = H | u_0\rangle$ and $s_0 = S^2 | u_0\rangle$
|
||||||
|
!
|
||||||
|
! n : number of determinants
|
||||||
|
!
|
||||||
|
! H_jj : array of $\langle j | H | j \rangle$
|
||||||
|
!
|
||||||
|
! S2_jj : array of $\langle j | S^2 | j \rangle$
|
||||||
|
END_DOC
|
||||||
|
integer, intent(in) :: N_st, sze
|
||||||
|
complex*16, intent(out) :: v_0(sze,N_st), s_0(sze,N_st)
|
||||||
|
complex*16, intent(inout) :: u_0(sze,N_st)
|
||||||
|
integer :: i,j,k
|
||||||
|
integer :: ithread
|
||||||
|
complex*16, allocatable :: u_t(:,:)
|
||||||
|
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
|
||||||
|
integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull
|
||||||
|
PROVIDE psi_det_beta_unique psi_bilinear_matrix_order_transp_reverse psi_det_alpha_unique
|
||||||
|
PROVIDE psi_bilinear_matrix_transp_values_complex psi_bilinear_matrix_values_complex psi_bilinear_matrix_columns_loc
|
||||||
|
PROVIDE ref_bitmask_energy nproc
|
||||||
|
PROVIDE mpi_initialized
|
||||||
|
|
||||||
|
call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'davidson')
|
||||||
|
|
||||||
|
! integer :: N_states_diag_save
|
||||||
|
! N_states_diag_save = N_states_diag
|
||||||
|
! N_states_diag = N_st
|
||||||
|
if (zmq_put_N_states_diag(zmq_to_qp_run_socket, 1) == -1) then
|
||||||
|
stop 'Unable to put N_states_diag on ZMQ server'
|
||||||
|
endif
|
||||||
|
|
||||||
|
if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then
|
||||||
|
stop 'Unable to put psi on ZMQ server'
|
||||||
|
endif
|
||||||
|
energy = 0.d0
|
||||||
|
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',energy,size(energy)) == -1) then
|
||||||
|
stop 'Unable to put energy on ZMQ server'
|
||||||
|
endif
|
||||||
|
|
||||||
|
|
||||||
|
! Create tasks
|
||||||
|
! ============
|
||||||
|
|
||||||
|
integer :: istep, imin, imax, ishift, ipos
|
||||||
|
integer, external :: add_task_to_taskserver
|
||||||
|
integer, parameter :: tasksize=10000
|
||||||
|
character*(100000) :: task
|
||||||
|
istep=1
|
||||||
|
ishift=0
|
||||||
|
imin=1
|
||||||
|
|
||||||
|
|
||||||
|
ipos=1
|
||||||
|
do imin=1,N_det,tasksize
|
||||||
|
imax = min(N_det,imin-1+tasksize)
|
||||||
|
do ishift=0,istep-1
|
||||||
|
write(task(ipos:ipos+50),'(4(I11,1X),1X,1A)') imin, imax, ishift, istep, '|'
|
||||||
|
ipos = ipos+50
|
||||||
|
if (ipos > 100000-50) then
|
||||||
|
if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
|
||||||
|
stop 'Unable to add task'
|
||||||
|
endif
|
||||||
|
ipos=1
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
if (ipos > 1) then
|
||||||
|
if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
|
||||||
|
stop 'Unable to add task'
|
||||||
|
endif
|
||||||
|
ipos=1
|
||||||
|
endif
|
||||||
|
|
||||||
|
allocate(u_t(N_st,N_det))
|
||||||
|
do k=1,N_st
|
||||||
|
call cdset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
call cdtranspose( &
|
||||||
|
u_0, &
|
||||||
|
size(u_0, 1), &
|
||||||
|
u_t, &
|
||||||
|
size(u_t, 1), &
|
||||||
|
N_det, N_st)
|
||||||
|
|
||||||
|
|
||||||
|
ASSERT (N_st == N_states_diag)
|
||||||
|
ASSERT (sze >= N_det)
|
||||||
|
|
||||||
|
integer :: rc, ni, nj
|
||||||
|
integer*8 :: rc8
|
||||||
|
double precision :: energy(N_st)
|
||||||
|
|
||||||
|
integer, external :: zmq_put_dvector, zmq_put_psi, zmq_put_N_states_diag
|
||||||
|
integer, external :: zmq_put_cdmatrix
|
||||||
|
!todo: size/2 for complex?
|
||||||
|
if (size(u_t) < 8388608) then
|
||||||
|
ni = size(u_t)
|
||||||
|
nj = 1
|
||||||
|
else
|
||||||
|
ni = 8388608
|
||||||
|
nj = size(u_t)/8388608 + 1
|
||||||
|
endif
|
||||||
|
! Warning : dimensions are modified for efficiency, It is OK since we get the
|
||||||
|
! full matrix
|
||||||
|
if (zmq_put_cdmatrix(zmq_to_qp_run_socket, 1, 'u_t', u_t, ni, nj, size(u_t,kind=8)) == -1) then
|
||||||
|
stop 'Unable to put u_t on ZMQ server'
|
||||||
|
endif
|
||||||
|
|
||||||
|
deallocate(u_t)
|
||||||
|
|
||||||
|
integer, external :: zmq_set_running
|
||||||
|
if (zmq_set_running(zmq_to_qp_run_socket) == -1) then
|
||||||
|
print *, irp_here, ': Failed in zmq_set_running'
|
||||||
|
endif
|
||||||
|
|
||||||
|
call omp_set_nested(.True.)
|
||||||
|
!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(2) PRIVATE(ithread)
|
||||||
|
ithread = omp_get_thread_num()
|
||||||
|
if (ithread == 0 ) then
|
||||||
|
call davidson_collector_complex(zmq_to_qp_run_socket, zmq_socket_pull, v_0, s_0, N_det, N_st)
|
||||||
|
else
|
||||||
|
call davidson_slave_inproc(1)
|
||||||
|
endif
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'davidson')
|
||||||
|
|
||||||
|
!$OMP PARALLEL
|
||||||
|
!$OMP SINGLE
|
||||||
|
do k=1,N_st
|
||||||
|
!$OMP TASK DEFAULT(SHARED) FIRSTPRIVATE(k,N_det)
|
||||||
|
call cdset_order(v_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
|
||||||
|
!$OMP END TASK
|
||||||
|
!$OMP TASK DEFAULT(SHARED) FIRSTPRIVATE(k,N_det)
|
||||||
|
call cdset_order(s_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
|
||||||
|
!$OMP END TASK
|
||||||
|
!$OMP TASK DEFAULT(SHARED) FIRSTPRIVATE(k,N_det)
|
||||||
|
call cdset_order(u_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
|
||||||
|
!$OMP END TASK
|
||||||
|
enddo
|
||||||
|
!$OMP END SINGLE
|
||||||
|
!$OMP TASKWAIT
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
! N_states_diag = N_states_diag_save
|
||||||
|
! SOFT_TOUCH N_states_diag
|
||||||
|
end
|
||||||
|
|
||||||
|
@ -6,7 +6,11 @@
|
|||||||
!
|
!
|
||||||
! psi_s2(i) = $\langle \Psi_i | S^2 | \Psi_i \rangle$
|
! psi_s2(i) = $\langle \Psi_i | S^2 | \Psi_i \rangle$
|
||||||
END_DOC
|
END_DOC
|
||||||
|
if (is_complex) then
|
||||||
|
call u_0_h_u_0_complex(psi_energy,psi_s2,psi_coef_complex,N_det,psi_det,N_int,N_states,psi_det_size)
|
||||||
|
else
|
||||||
call u_0_H_u_0(psi_energy,psi_s2,psi_coef,N_det,psi_det,N_int,N_states,psi_det_size)
|
call u_0_H_u_0(psi_energy,psi_s2,psi_coef,N_det,psi_det,N_int,N_states,psi_det_size)
|
||||||
|
endif
|
||||||
integer :: i
|
integer :: i
|
||||||
do i=N_det+1,N_states
|
do i=N_det+1,N_states
|
||||||
psi_energy(i) = 0.d0
|
psi_energy(i) = 0.d0
|
||||||
@ -708,3 +712,703 @@ N_int;;
|
|||||||
END_TEMPLATE
|
END_TEMPLATE
|
||||||
|
|
||||||
|
|
||||||
|
!==============================================================================!
|
||||||
|
! !
|
||||||
|
! Complex !
|
||||||
|
! !
|
||||||
|
!==============================================================================!
|
||||||
|
|
||||||
|
subroutine u_0_H_u_0_complex(e_0,s_0,u_0,n,keys_tmp,Nint,N_st,sze)
|
||||||
|
!todo: implement for complex
|
||||||
|
print*,irp_here,' not implemented for complex'
|
||||||
|
stop -1
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Computes $E_0 = \frac{\langle u_0 | H | u_0 \rangle}{\langle u_0 | u_0 \rangle}$
|
||||||
|
!
|
||||||
|
! and $S_0 = \frac{\langle u_0 | S^2 | u_0 \rangle}{\langle u_0 | u_0 \rangle}$
|
||||||
|
!
|
||||||
|
! n : number of determinants
|
||||||
|
!
|
||||||
|
END_DOC
|
||||||
|
integer, intent(in) :: n,Nint, N_st, sze
|
||||||
|
double precision, intent(out) :: e_0(N_st),s_0(N_st)
|
||||||
|
complex*16, intent(inout) :: u_0(sze,N_st)
|
||||||
|
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
|
||||||
|
|
||||||
|
complex*16, allocatable :: v_0(:,:), s_vec(:,:), u_1(:,:)
|
||||||
|
double precision :: u_dot_u_complex,diag_H_mat_elem
|
||||||
|
complex*16 :: u_dot_v_complex
|
||||||
|
integer :: i,j, istate
|
||||||
|
|
||||||
|
if ((n > 100000).and.distributed_davidson) then
|
||||||
|
allocate (v_0(n,N_states_diag),s_vec(n,N_states_diag), u_1(n,N_states_diag))
|
||||||
|
u_1(:,:) = (0.d0,0.d0)
|
||||||
|
u_1(1:n,1:N_st) = u_0(1:n,1:N_st)
|
||||||
|
call h_s2_u_0_nstates_zmq(v_0,s_vec,u_1,N_states_diag,n)
|
||||||
|
else if (n < n_det_max_full) then
|
||||||
|
allocate (v_0(n,N_st),s_vec(n,N_st), u_1(n,N_st))
|
||||||
|
v_0(:,:) = 0.d0
|
||||||
|
u_1(:,:) = 0.d0
|
||||||
|
s_vec(:,:) = 0.d0
|
||||||
|
u_1(1:n,1:N_st) = u_0(1:n,1:N_st)
|
||||||
|
do istate = 1,N_st
|
||||||
|
do j=1,n
|
||||||
|
do i=1,n
|
||||||
|
v_0(i,istate) = v_0(i,istate) + h_matrix_all_dets(i,j) * u_0(j,istate)
|
||||||
|
s_vec(i,istate) = s_vec(i,istate) + S2_matrix_all_dets(i,j) * u_0(j,istate)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
else
|
||||||
|
allocate (v_0(n,N_st),s_vec(n,N_st),u_1(n,N_st))
|
||||||
|
u_1(:,:) = 0.d0
|
||||||
|
u_1(1:n,1:N_st) = u_0(1:n,1:N_st)
|
||||||
|
call H_S2_u_0_nstates_openmp(v_0,s_vec,u_1,N_st,n)
|
||||||
|
endif
|
||||||
|
u_0(1:n,1:N_st) = u_1(1:n,1:N_st)
|
||||||
|
deallocate(u_1)
|
||||||
|
double precision :: norm
|
||||||
|
!$OMP PARALLEL DO PRIVATE(i,norm) DEFAULT(SHARED)
|
||||||
|
do i=1,N_st
|
||||||
|
norm = u_dot_u(u_0(1,i),n)
|
||||||
|
if (norm /= 0.d0) then
|
||||||
|
e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)
|
||||||
|
s_0(i) = u_dot_v(s_vec(1,i),u_0(1,i),n)
|
||||||
|
else
|
||||||
|
e_0(i) = 0.d0
|
||||||
|
s_0(i) = 0.d0
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
!$OMP END PARALLEL DO
|
||||||
|
deallocate (s_vec, v_0)
|
||||||
|
end
|
||||||
|
|
||||||
|
|
||||||
|
subroutine H_S2_u_0_nstates_openmp_complex(v_0,s_0,u_0,N_st,sze)
|
||||||
|
!todo: implement for complex
|
||||||
|
print*,irp_here,' not implemented for complex'
|
||||||
|
stop -1
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Computes $v_0 = H | u_0\rangle$ and $s_0 = S^2 | u_0\rangle$.
|
||||||
|
!
|
||||||
|
! Assumes that the determinants are in psi_det
|
||||||
|
!
|
||||||
|
! istart, iend, ishift, istep are used in ZMQ parallelization.
|
||||||
|
END_DOC
|
||||||
|
integer, intent(in) :: N_st,sze
|
||||||
|
double precision, intent(inout) :: v_0(sze,N_st), s_0(sze,N_st), u_0(sze,N_st)
|
||||||
|
integer :: k
|
||||||
|
double precision, allocatable :: u_t(:,:), v_t(:,:), s_t(:,:)
|
||||||
|
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
|
||||||
|
allocate(u_t(N_st,N_det),v_t(N_st,N_det),s_t(N_st,N_det))
|
||||||
|
|
||||||
|
do k=1,N_st
|
||||||
|
call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
|
||||||
|
enddo
|
||||||
|
v_t = 0.d0
|
||||||
|
s_t = 0.d0
|
||||||
|
call dtranspose( &
|
||||||
|
u_0, &
|
||||||
|
size(u_0, 1), &
|
||||||
|
u_t, &
|
||||||
|
size(u_t, 1), &
|
||||||
|
N_det, N_st)
|
||||||
|
|
||||||
|
call H_S2_u_0_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,1,N_det,0,1)
|
||||||
|
deallocate(u_t)
|
||||||
|
|
||||||
|
call dtranspose( &
|
||||||
|
v_t, &
|
||||||
|
size(v_t, 1), &
|
||||||
|
v_0, &
|
||||||
|
size(v_0, 1), &
|
||||||
|
N_st, N_det)
|
||||||
|
call dtranspose( &
|
||||||
|
s_t, &
|
||||||
|
size(s_t, 1), &
|
||||||
|
s_0, &
|
||||||
|
size(s_0, 1), &
|
||||||
|
N_st, N_det)
|
||||||
|
deallocate(v_t,s_t)
|
||||||
|
|
||||||
|
do k=1,N_st
|
||||||
|
call dset_order(v_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
|
||||||
|
call dset_order(s_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
|
||||||
|
call dset_order(u_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
end
|
||||||
|
subroutine H_S2_u_0_nstates_openmp_work_complex(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||||
|
!todo: implement for complex
|
||||||
|
print*,irp_here,' not implemented for complex'
|
||||||
|
stop -1
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Computes $v_t = H | u_t\rangle$ and $s_t = S^2 | u_t\rangle$
|
||||||
|
!
|
||||||
|
! Default should be 1,N_det,0,1
|
||||||
|
END_DOC
|
||||||
|
integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
|
||||||
|
complex*16, intent(in) :: u_t(N_st,N_det)
|
||||||
|
complex*16, intent(out) :: v_t(N_st,sze), s_t(N_st,sze)
|
||||||
|
|
||||||
|
|
||||||
|
PROVIDE ref_bitmask_energy N_int
|
||||||
|
|
||||||
|
select case (N_int)
|
||||||
|
case (1)
|
||||||
|
call H_S2_u_0_nstates_openmp_work_complex_1(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||||
|
case (2)
|
||||||
|
call H_S2_u_0_nstates_openmp_work_complex_2(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||||
|
case (3)
|
||||||
|
call H_S2_u_0_nstates_openmp_work_complex_3(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||||
|
case (4)
|
||||||
|
call H_S2_u_0_nstates_openmp_work_complex_4(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||||
|
case default
|
||||||
|
call H_S2_u_0_nstates_openmp_work_complex_N_int(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||||
|
end select
|
||||||
|
end
|
||||||
|
|
||||||
|
BEGIN_TEMPLATE
|
||||||
|
|
||||||
|
subroutine H_S2_u_0_nstates_openmp_work_complex_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||||
|
!todo: implement for complex
|
||||||
|
print*,irp_here,' not implemented for complex'
|
||||||
|
stop -1
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Computes $v_t = H | u_t \\rangle$ and $s_t = S^2 | u_t\\rangle$
|
||||||
|
!
|
||||||
|
! Default should be 1,N_det,0,1
|
||||||
|
END_DOC
|
||||||
|
integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
|
||||||
|
complex*16, intent(in) :: u_t(N_st,N_det)
|
||||||
|
complex*16, intent(out) :: v_t(N_st,sze), s_t(N_st,sze)
|
||||||
|
|
||||||
|
complex*16 :: hij, sij
|
||||||
|
integer :: i,j,k,l,kk
|
||||||
|
integer :: k_a, k_b, l_a, l_b, m_a, m_b
|
||||||
|
integer :: istate
|
||||||
|
integer :: krow, kcol, krow_b, kcol_b
|
||||||
|
integer :: lrow, lcol
|
||||||
|
integer :: mrow, mcol
|
||||||
|
integer(bit_kind) :: spindet($N_int)
|
||||||
|
integer(bit_kind) :: tmp_det($N_int,2)
|
||||||
|
integer(bit_kind) :: tmp_det2($N_int,2)
|
||||||
|
integer(bit_kind) :: tmp_det3($N_int,2)
|
||||||
|
integer(bit_kind), allocatable :: buffer(:,:)
|
||||||
|
integer :: n_doubles
|
||||||
|
integer, allocatable :: doubles(:)
|
||||||
|
integer, allocatable :: singles_a(:)
|
||||||
|
integer, allocatable :: singles_b(:)
|
||||||
|
integer, allocatable :: idx(:), idx0(:)
|
||||||
|
integer :: maxab, n_singles_a, n_singles_b, kcol_prev
|
||||||
|
integer*8 :: k8
|
||||||
|
logical :: compute_singles
|
||||||
|
integer*8 :: last_found, left, right, right_max
|
||||||
|
double precision :: rss, mem, ratio
|
||||||
|
complex*16, allocatable :: utl(:,:)
|
||||||
|
integer, parameter :: block_size=128
|
||||||
|
|
||||||
|
! call resident_memory(rss)
|
||||||
|
! mem = dble(singles_beta_csc_size) / 1024.d0**3
|
||||||
|
!
|
||||||
|
! compute_singles = (mem+rss > qp_max_mem)
|
||||||
|
!
|
||||||
|
! if (.not.compute_singles) then
|
||||||
|
! provide singles_beta_csc
|
||||||
|
! endif
|
||||||
|
compute_singles=.True.
|
||||||
|
|
||||||
|
maxab = max(N_det_alpha_unique, N_det_beta_unique)+1
|
||||||
|
allocate(idx0(maxab))
|
||||||
|
|
||||||
|
do i=1,maxab
|
||||||
|
idx0(i) = i
|
||||||
|
enddo
|
||||||
|
|
||||||
|
! Prepare the array of all alpha single excitations
|
||||||
|
! -------------------------------------------------
|
||||||
|
|
||||||
|
PROVIDE N_int nthreads_davidson
|
||||||
|
!$OMP PARALLEL DEFAULT(SHARED) NUM_THREADS(nthreads_davidson) &
|
||||||
|
!$OMP SHARED(psi_bilinear_matrix_rows, N_det, &
|
||||||
|
!$OMP psi_bilinear_matrix_columns, &
|
||||||
|
!$OMP psi_det_alpha_unique, psi_det_beta_unique, &
|
||||||
|
!$OMP n_det_alpha_unique, n_det_beta_unique, N_int, &
|
||||||
|
!$OMP psi_bilinear_matrix_transp_rows, &
|
||||||
|
!$OMP psi_bilinear_matrix_transp_columns, &
|
||||||
|
!$OMP psi_bilinear_matrix_transp_order, N_st, &
|
||||||
|
!$OMP psi_bilinear_matrix_order_transp_reverse, &
|
||||||
|
!$OMP psi_bilinear_matrix_columns_loc, &
|
||||||
|
!$OMP psi_bilinear_matrix_transp_rows_loc, &
|
||||||
|
!$OMP istart, iend, istep, irp_here, v_t, s_t, &
|
||||||
|
!$OMP ishift, idx0, u_t, maxab, compute_singles, &
|
||||||
|
!$OMP singles_alpha_csc,singles_alpha_csc_idx, &
|
||||||
|
!$OMP singles_beta_csc,singles_beta_csc_idx) &
|
||||||
|
!$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i, &
|
||||||
|
!$OMP lcol, lrow, l_a, l_b, utl, kk, &
|
||||||
|
!$OMP buffer, doubles, n_doubles, &
|
||||||
|
!$OMP tmp_det2, hij, sij, idx, l, kcol_prev, &
|
||||||
|
!$OMP singles_a, n_singles_a, singles_b, ratio, &
|
||||||
|
!$OMP n_singles_b, k8, last_found,left,right,right_max)
|
||||||
|
|
||||||
|
! Alpha/Beta double excitations
|
||||||
|
! =============================
|
||||||
|
|
||||||
|
allocate( buffer($N_int,maxab), &
|
||||||
|
singles_a(maxab), &
|
||||||
|
singles_b(maxab), &
|
||||||
|
doubles(maxab), &
|
||||||
|
idx(maxab), utl(N_st,block_size))
|
||||||
|
|
||||||
|
kcol_prev=-1
|
||||||
|
|
||||||
|
ASSERT (iend <= N_det)
|
||||||
|
ASSERT (istart > 0)
|
||||||
|
ASSERT (istep > 0)
|
||||||
|
|
||||||
|
!$OMP DO SCHEDULE(guided,64)
|
||||||
|
do k_a=istart+ishift,iend,istep
|
||||||
|
|
||||||
|
krow = psi_bilinear_matrix_rows(k_a)
|
||||||
|
ASSERT (krow <= N_det_alpha_unique)
|
||||||
|
|
||||||
|
kcol = psi_bilinear_matrix_columns(k_a)
|
||||||
|
ASSERT (kcol <= N_det_beta_unique)
|
||||||
|
|
||||||
|
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
||||||
|
|
||||||
|
if (kcol /= kcol_prev) then
|
||||||
|
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
||||||
|
if (compute_singles) then
|
||||||
|
call get_all_spin_singles_$N_int( &
|
||||||
|
psi_det_beta_unique, idx0, &
|
||||||
|
tmp_det(1,2), N_det_beta_unique, &
|
||||||
|
singles_b, n_singles_b)
|
||||||
|
else
|
||||||
|
n_singles_b = 0
|
||||||
|
!DIR$ LOOP COUNT avg(1000)
|
||||||
|
do k8=singles_beta_csc_idx(kcol),singles_beta_csc_idx(kcol+1)-1
|
||||||
|
n_singles_b = n_singles_b+1
|
||||||
|
singles_b(n_singles_b) = singles_beta_csc(k8)
|
||||||
|
enddo
|
||||||
|
endif
|
||||||
|
endif
|
||||||
|
kcol_prev = kcol
|
||||||
|
|
||||||
|
! Loop over singly excited beta columns
|
||||||
|
! -------------------------------------
|
||||||
|
|
||||||
|
!DIR$ LOOP COUNT avg(1000)
|
||||||
|
do i=1,n_singles_b
|
||||||
|
lcol = singles_b(i)
|
||||||
|
|
||||||
|
tmp_det2(1:$N_int,2) = psi_det_beta_unique(1:$N_int, lcol)
|
||||||
|
|
||||||
|
!---
|
||||||
|
! if (compute_singles) then
|
||||||
|
|
||||||
|
l_a = psi_bilinear_matrix_columns_loc(lcol)
|
||||||
|
ASSERT (l_a <= N_det)
|
||||||
|
|
||||||
|
!DIR$ UNROLL(8)
|
||||||
|
!DIR$ LOOP COUNT avg(50000)
|
||||||
|
do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - psi_bilinear_matrix_columns_loc(lcol)
|
||||||
|
lrow = psi_bilinear_matrix_rows(l_a)
|
||||||
|
ASSERT (lrow <= N_det_alpha_unique)
|
||||||
|
|
||||||
|
buffer(1:$N_int,j) = psi_det_alpha_unique(1:$N_int, lrow) ! hot spot
|
||||||
|
|
||||||
|
ASSERT (l_a <= N_det)
|
||||||
|
idx(j) = l_a
|
||||||
|
l_a = l_a+1
|
||||||
|
enddo
|
||||||
|
j = j-1
|
||||||
|
|
||||||
|
call get_all_spin_singles_$N_int( &
|
||||||
|
buffer, idx, tmp_det(1,1), j, &
|
||||||
|
singles_a, n_singles_a )
|
||||||
|
|
||||||
|
!-----
|
||||||
|
! else
|
||||||
|
!
|
||||||
|
! ! Search for singles
|
||||||
|
!
|
||||||
|
!call cpu_time(time0)
|
||||||
|
! ! Right boundary
|
||||||
|
! l_a = psi_bilinear_matrix_columns_loc(lcol+1)-1
|
||||||
|
! ASSERT (l_a <= N_det)
|
||||||
|
! do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - psi_bilinear_matrix_columns_loc(lcol)
|
||||||
|
! lrow = psi_bilinear_matrix_rows(l_a)
|
||||||
|
! ASSERT (lrow <= N_det_alpha_unique)
|
||||||
|
!
|
||||||
|
! left = singles_alpha_csc_idx(krow)
|
||||||
|
! right_max = -1_8
|
||||||
|
! right = singles_alpha_csc_idx(krow+1)
|
||||||
|
! do while (right-left>0_8)
|
||||||
|
! k8 = shiftr(right+left,1)
|
||||||
|
! if (singles_alpha_csc(k8) > lrow) then
|
||||||
|
! right = k8
|
||||||
|
! else if (singles_alpha_csc(k8) < lrow) then
|
||||||
|
! left = k8 + 1_8
|
||||||
|
! else
|
||||||
|
! right_max = k8+1_8
|
||||||
|
! exit
|
||||||
|
! endif
|
||||||
|
! enddo
|
||||||
|
! if (right_max > 0_8) exit
|
||||||
|
! l_a = l_a-1
|
||||||
|
! enddo
|
||||||
|
! if (right_max < 0_8) right_max = singles_alpha_csc_idx(krow)
|
||||||
|
!
|
||||||
|
! ! Search
|
||||||
|
! n_singles_a = 0
|
||||||
|
! l_a = psi_bilinear_matrix_columns_loc(lcol)
|
||||||
|
! ASSERT (l_a <= N_det)
|
||||||
|
!
|
||||||
|
! last_found = singles_alpha_csc_idx(krow)
|
||||||
|
! do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - psi_bilinear_matrix_columns_loc(lcol)
|
||||||
|
! lrow = psi_bilinear_matrix_rows(l_a)
|
||||||
|
! ASSERT (lrow <= N_det_alpha_unique)
|
||||||
|
!
|
||||||
|
! left = last_found
|
||||||
|
! right = right_max
|
||||||
|
! do while (right-left>0_8)
|
||||||
|
! k8 = shiftr(right+left,1)
|
||||||
|
! if (singles_alpha_csc(k8) > lrow) then
|
||||||
|
! right = k8
|
||||||
|
! else if (singles_alpha_csc(k8) < lrow) then
|
||||||
|
! left = k8 + 1_8
|
||||||
|
! else
|
||||||
|
! n_singles_a += 1
|
||||||
|
! singles_a(n_singles_a) = l_a
|
||||||
|
! last_found = k8+1_8
|
||||||
|
! exit
|
||||||
|
! endif
|
||||||
|
! enddo
|
||||||
|
! l_a = l_a+1
|
||||||
|
! enddo
|
||||||
|
! j = j-1
|
||||||
|
!
|
||||||
|
! endif
|
||||||
|
!-----
|
||||||
|
|
||||||
|
! Loop over alpha singles
|
||||||
|
! -----------------------
|
||||||
|
|
||||||
|
!DIR$ LOOP COUNT avg(1000)
|
||||||
|
do k = 1,n_singles_a,block_size
|
||||||
|
! Prefetch u_t(:,l_a)
|
||||||
|
do kk=0,block_size-1
|
||||||
|
if (k+kk > n_singles_a) exit
|
||||||
|
l_a = singles_a(k+kk)
|
||||||
|
ASSERT (l_a <= N_det)
|
||||||
|
|
||||||
|
do l=1,N_st
|
||||||
|
utl(l,kk+1) = u_t(l,l_a)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do kk=0,block_size-1
|
||||||
|
if (k+kk > n_singles_a) exit
|
||||||
|
l_a = singles_a(k+kk)
|
||||||
|
lrow = psi_bilinear_matrix_rows(l_a)
|
||||||
|
ASSERT (lrow <= N_det_alpha_unique)
|
||||||
|
|
||||||
|
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
|
||||||
|
call i_H_j_double_alpha_beta(tmp_det,tmp_det2,$N_int,hij)
|
||||||
|
call get_s2(tmp_det,tmp_det2,$N_int,sij)
|
||||||
|
!DIR$ LOOP COUNT AVG(4)
|
||||||
|
do l=1,N_st
|
||||||
|
v_t(l,k_a) = v_t(l,k_a) + hij * utl(l,kk+1)
|
||||||
|
s_t(l,k_a) = s_t(l,k_a) + sij * utl(l,kk+1)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
enddo
|
||||||
|
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
|
||||||
|
!$OMP DO SCHEDULE(guided,64)
|
||||||
|
do k_a=istart+ishift,iend,istep
|
||||||
|
|
||||||
|
|
||||||
|
! Single and double alpha excitations
|
||||||
|
! ===================================
|
||||||
|
|
||||||
|
|
||||||
|
! Initial determinant is at k_a in alpha-major representation
|
||||||
|
! -----------------------------------------------------------------------
|
||||||
|
|
||||||
|
krow = psi_bilinear_matrix_rows(k_a)
|
||||||
|
ASSERT (krow <= N_det_alpha_unique)
|
||||||
|
|
||||||
|
kcol = psi_bilinear_matrix_columns(k_a)
|
||||||
|
ASSERT (kcol <= N_det_beta_unique)
|
||||||
|
|
||||||
|
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
||||||
|
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
||||||
|
|
||||||
|
! Initial determinant is at k_b in beta-major representation
|
||||||
|
! ----------------------------------------------------------------------
|
||||||
|
|
||||||
|
k_b = psi_bilinear_matrix_order_transp_reverse(k_a)
|
||||||
|
ASSERT (k_b <= N_det)
|
||||||
|
|
||||||
|
spindet(1:$N_int) = tmp_det(1:$N_int,1)
|
||||||
|
|
||||||
|
! Loop inside the beta column to gather all the connected alphas
|
||||||
|
lcol = psi_bilinear_matrix_columns(k_a)
|
||||||
|
l_a = psi_bilinear_matrix_columns_loc(lcol)
|
||||||
|
|
||||||
|
!DIR$ LOOP COUNT avg(200000)
|
||||||
|
do i=1,N_det_alpha_unique
|
||||||
|
if (l_a > N_det) exit
|
||||||
|
lcol = psi_bilinear_matrix_columns(l_a)
|
||||||
|
if (lcol /= kcol) exit
|
||||||
|
lrow = psi_bilinear_matrix_rows(l_a)
|
||||||
|
ASSERT (lrow <= N_det_alpha_unique)
|
||||||
|
|
||||||
|
buffer(1:$N_int,i) = psi_det_alpha_unique(1:$N_int, lrow) ! Hot spot
|
||||||
|
idx(i) = l_a
|
||||||
|
l_a = l_a+1
|
||||||
|
enddo
|
||||||
|
i = i-1
|
||||||
|
|
||||||
|
call get_all_spin_singles_and_doubles_$N_int( &
|
||||||
|
buffer, idx, spindet, i, &
|
||||||
|
singles_a, doubles, n_singles_a, n_doubles )
|
||||||
|
|
||||||
|
! Compute Hij for all alpha singles
|
||||||
|
! ----------------------------------
|
||||||
|
|
||||||
|
tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
||||||
|
!DIR$ LOOP COUNT avg(1000)
|
||||||
|
do i=1,n_singles_a,block_size
|
||||||
|
! Prefetch u_t(:,l_a)
|
||||||
|
do kk=0,block_size-1
|
||||||
|
if (i+kk > n_singles_a) exit
|
||||||
|
l_a = singles_a(i+kk)
|
||||||
|
ASSERT (l_a <= N_det)
|
||||||
|
|
||||||
|
do l=1,N_st
|
||||||
|
utl(l,kk+1) = u_t(l,l_a)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do kk=0,block_size-1
|
||||||
|
if (i+kk > n_singles_a) exit
|
||||||
|
l_a = singles_a(i+kk)
|
||||||
|
lrow = psi_bilinear_matrix_rows(l_a)
|
||||||
|
ASSERT (lrow <= N_det_alpha_unique)
|
||||||
|
|
||||||
|
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
|
||||||
|
call i_h_j_single_spin( tmp_det, tmp_det2, $N_int, 1, hij)
|
||||||
|
|
||||||
|
!DIR$ LOOP COUNT AVG(4)
|
||||||
|
do l=1,N_st
|
||||||
|
v_t(l,k_a) = v_t(l,k_a) + hij * utl(l,kk+1)
|
||||||
|
! single => sij = 0
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
|
||||||
|
! Compute Hij for all alpha doubles
|
||||||
|
! ----------------------------------
|
||||||
|
|
||||||
|
!DIR$ LOOP COUNT avg(50000)
|
||||||
|
do i=1,n_doubles,block_size
|
||||||
|
! Prefetch u_t(:,l_a)
|
||||||
|
do kk=0,block_size-1
|
||||||
|
if (i+kk > n_doubles) exit
|
||||||
|
l_a = doubles(i+kk)
|
||||||
|
ASSERT (l_a <= N_det)
|
||||||
|
|
||||||
|
do l=1,N_st
|
||||||
|
utl(l,kk+1) = u_t(l,l_a)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do kk=0,block_size-1
|
||||||
|
if (i+kk > n_doubles) exit
|
||||||
|
l_a = doubles(i+kk)
|
||||||
|
lrow = psi_bilinear_matrix_rows(l_a)
|
||||||
|
ASSERT (lrow <= N_det_alpha_unique)
|
||||||
|
|
||||||
|
call i_H_j_double_spin( tmp_det(1,1), psi_det_alpha_unique(1, lrow), $N_int, hij)
|
||||||
|
!DIR$ LOOP COUNT AVG(4)
|
||||||
|
do l=1,N_st
|
||||||
|
v_t(l,k_a) = v_t(l,k_a) + hij * utl(l,kk+1)
|
||||||
|
! same spin => sij = 0
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
|
||||||
|
! Single and double beta excitations
|
||||||
|
! ==================================
|
||||||
|
|
||||||
|
|
||||||
|
! Initial determinant is at k_a in alpha-major representation
|
||||||
|
! -----------------------------------------------------------------------
|
||||||
|
|
||||||
|
krow = psi_bilinear_matrix_rows(k_a)
|
||||||
|
kcol = psi_bilinear_matrix_columns(k_a)
|
||||||
|
|
||||||
|
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
||||||
|
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
||||||
|
|
||||||
|
spindet(1:$N_int) = tmp_det(1:$N_int,2)
|
||||||
|
|
||||||
|
! Initial determinant is at k_b in beta-major representation
|
||||||
|
! -----------------------------------------------------------------------
|
||||||
|
|
||||||
|
k_b = psi_bilinear_matrix_order_transp_reverse(k_a)
|
||||||
|
ASSERT (k_b <= N_det)
|
||||||
|
|
||||||
|
! Loop inside the alpha row to gather all the connected betas
|
||||||
|
lrow = psi_bilinear_matrix_transp_rows(k_b)
|
||||||
|
l_b = psi_bilinear_matrix_transp_rows_loc(lrow)
|
||||||
|
!DIR$ LOOP COUNT avg(200000)
|
||||||
|
do i=1,N_det_beta_unique
|
||||||
|
if (l_b > N_det) exit
|
||||||
|
lrow = psi_bilinear_matrix_transp_rows(l_b)
|
||||||
|
if (lrow /= krow) exit
|
||||||
|
lcol = psi_bilinear_matrix_transp_columns(l_b)
|
||||||
|
ASSERT (lcol <= N_det_beta_unique)
|
||||||
|
|
||||||
|
buffer(1:$N_int,i) = psi_det_beta_unique(1:$N_int, lcol)
|
||||||
|
idx(i) = l_b
|
||||||
|
l_b = l_b+1
|
||||||
|
enddo
|
||||||
|
i = i-1
|
||||||
|
|
||||||
|
call get_all_spin_singles_and_doubles_$N_int( &
|
||||||
|
buffer, idx, spindet, i, &
|
||||||
|
singles_b, doubles, n_singles_b, n_doubles )
|
||||||
|
|
||||||
|
! Compute Hij for all beta singles
|
||||||
|
! ----------------------------------
|
||||||
|
|
||||||
|
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
||||||
|
!DIR$ LOOP COUNT avg(1000)
|
||||||
|
do i=1,n_singles_b,block_size
|
||||||
|
do kk=0,block_size-1
|
||||||
|
if (i+kk > n_singles_b) exit
|
||||||
|
l_b = singles_b(i+kk)
|
||||||
|
ASSERT (l_b <= N_det)
|
||||||
|
|
||||||
|
l_a = psi_bilinear_matrix_transp_order(l_b)
|
||||||
|
ASSERT (l_a <= N_det)
|
||||||
|
|
||||||
|
do l=1,N_st
|
||||||
|
utl(l,kk+1) = u_t(l,l_a)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do kk=0,block_size-1
|
||||||
|
if (i+kk > n_singles_b) exit
|
||||||
|
l_b = singles_b(i+kk)
|
||||||
|
l_a = psi_bilinear_matrix_transp_order(l_b)
|
||||||
|
lcol = psi_bilinear_matrix_transp_columns(l_b)
|
||||||
|
ASSERT (lcol <= N_det_beta_unique)
|
||||||
|
|
||||||
|
tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, lcol)
|
||||||
|
call i_h_j_single_spin( tmp_det, tmp_det2, $N_int, 2, hij)
|
||||||
|
!DIR$ LOOP COUNT AVG(4)
|
||||||
|
do l=1,N_st
|
||||||
|
v_t(l,k_a) = v_t(l,k_a) + hij * utl(l,kk+1)
|
||||||
|
! single => sij = 0
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
! Compute Hij for all beta doubles
|
||||||
|
! ----------------------------------
|
||||||
|
|
||||||
|
!DIR$ LOOP COUNT avg(50000)
|
||||||
|
do i=1,n_doubles,block_size
|
||||||
|
do kk=0,block_size-1
|
||||||
|
if (i+kk > n_doubles) exit
|
||||||
|
l_b = doubles(i+kk)
|
||||||
|
ASSERT (l_b <= N_det)
|
||||||
|
l_a = psi_bilinear_matrix_transp_order(l_b)
|
||||||
|
ASSERT (l_a <= N_det)
|
||||||
|
|
||||||
|
do l=1,N_st
|
||||||
|
utl(l,kk+1) = u_t(l,l_a)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do kk=0,block_size-1
|
||||||
|
if (i+kk > n_doubles) exit
|
||||||
|
l_b = doubles(i+kk)
|
||||||
|
l_a = psi_bilinear_matrix_transp_order(l_b)
|
||||||
|
lcol = psi_bilinear_matrix_transp_columns(l_b)
|
||||||
|
ASSERT (lcol <= N_det_beta_unique)
|
||||||
|
|
||||||
|
call i_H_j_double_spin( tmp_det(1,2), psi_det_beta_unique(1, lcol), $N_int, hij)
|
||||||
|
|
||||||
|
!DIR$ LOOP COUNT AVG(4)
|
||||||
|
do l=1,N_st
|
||||||
|
v_t(l,k_a) = v_t(l,k_a) + hij * utl(l,kk+1)
|
||||||
|
! same spin => sij = 0
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
|
||||||
|
! Diagonal contribution
|
||||||
|
! =====================
|
||||||
|
|
||||||
|
|
||||||
|
! Initial determinant is at k_a in alpha-major representation
|
||||||
|
! -----------------------------------------------------------------------
|
||||||
|
|
||||||
|
krow = psi_bilinear_matrix_rows(k_a)
|
||||||
|
ASSERT (krow <= N_det_alpha_unique)
|
||||||
|
|
||||||
|
kcol = psi_bilinear_matrix_columns(k_a)
|
||||||
|
ASSERT (kcol <= N_det_beta_unique)
|
||||||
|
|
||||||
|
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
||||||
|
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
||||||
|
|
||||||
|
double precision, external :: diag_H_mat_elem, diag_S_mat_elem
|
||||||
|
|
||||||
|
hij = diag_H_mat_elem(tmp_det,$N_int)
|
||||||
|
sij = diag_S_mat_elem(tmp_det,$N_int)
|
||||||
|
!DIR$ LOOP COUNT AVG(4)
|
||||||
|
do l=1,N_st
|
||||||
|
v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,k_a)
|
||||||
|
s_t(l,k_a) = s_t(l,k_a) + sij * u_t(l,k_a)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
end do
|
||||||
|
!$OMP END DO
|
||||||
|
deallocate(buffer, singles_a, singles_b, doubles, idx, utl)
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
|
SUBST [ N_int ]
|
||||||
|
|
||||||
|
1;;
|
||||||
|
2;;
|
||||||
|
3;;
|
||||||
|
4;;
|
||||||
|
N_int;;
|
||||||
|
|
||||||
|
END_TEMPLATE
|
||||||
|
|
||||||
|
|
||||||
|
@ -84,3 +84,100 @@ recursive subroutine dtranspose(A,LDA,B,LDB,d1,d2)
|
|||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
|
|
||||||
|
!DIR$ attributes forceinline :: cdtranspose
|
||||||
|
recursive subroutine cdtranspose(A,LDA,B,LDB,d1,d2)
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Transpose input matrix A into output matrix B
|
||||||
|
! don't take complex conjugate
|
||||||
|
END_DOC
|
||||||
|
integer, intent(in) :: d1, d2, LDA, LDB
|
||||||
|
complex*16, intent(in) :: A(LDA,d2)
|
||||||
|
complex*16, intent(out) :: B(LDB,d1)
|
||||||
|
|
||||||
|
|
||||||
|
! do j=1,d1
|
||||||
|
! do i=1,d2
|
||||||
|
! B(i,j ) = A(j ,i)
|
||||||
|
! enddo
|
||||||
|
! enddo
|
||||||
|
! return
|
||||||
|
|
||||||
|
integer :: i,j,k
|
||||||
|
if ( d2 < 32 ) then
|
||||||
|
do j=1,d1
|
||||||
|
!DIR$ LOOP COUNT (16)
|
||||||
|
do i=1,d2
|
||||||
|
B(i,j ) = A(j ,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
return
|
||||||
|
else if (d1 > d2) then
|
||||||
|
!DIR$ forceinline
|
||||||
|
k=d1/2
|
||||||
|
!DIR$ forceinline recursive
|
||||||
|
call cdtranspose(A(1,1),LDA,B(1,1),LDB,k,d2)
|
||||||
|
!DIR$ forceinline recursive
|
||||||
|
call cdtranspose(A(k+1,1),LDA,B(1,k+1),LDB,d1-k,d2)
|
||||||
|
return
|
||||||
|
else
|
||||||
|
!DIR$ forceinline
|
||||||
|
k=d2/2
|
||||||
|
!DIR$ forceinline recursive
|
||||||
|
call cdtranspose(A(1,k+1),LDA,B(k+1,1),LDB,d1,d2-k)
|
||||||
|
!DIR$ forceinline recursive
|
||||||
|
call cdtranspose(A(1,1),LDA,B(1,1),LDB,d1,k)
|
||||||
|
return
|
||||||
|
endif
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
|
!DIR$ attributes forceinline :: cdadjoint
|
||||||
|
recursive subroutine cdadjoint(A,LDA,B,LDB,d1,d2)
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Transpose input matrix A into output matrix B
|
||||||
|
! and take complex conjugate
|
||||||
|
END_DOC
|
||||||
|
integer, intent(in) :: d1, d2, LDA, LDB
|
||||||
|
complex*16, intent(in) :: A(LDA,d2)
|
||||||
|
complex*16, intent(out) :: B(LDB,d1)
|
||||||
|
|
||||||
|
|
||||||
|
! do j=1,d1
|
||||||
|
! do i=1,d2
|
||||||
|
! B(i,j ) = A(j ,i)
|
||||||
|
! enddo
|
||||||
|
! enddo
|
||||||
|
! return
|
||||||
|
|
||||||
|
integer :: i,j,k
|
||||||
|
if ( d2 < 32 ) then
|
||||||
|
do j=1,d1
|
||||||
|
!DIR$ LOOP COUNT (16)
|
||||||
|
do i=1,d2
|
||||||
|
B(i,j ) = conjg(A(j ,i))
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
return
|
||||||
|
else if (d1 > d2) then
|
||||||
|
!DIR$ forceinline
|
||||||
|
k=d1/2
|
||||||
|
!DIR$ forceinline recursive
|
||||||
|
call cdadjoint(A(1,1),LDA,B(1,1),LDB,k,d2)
|
||||||
|
!DIR$ forceinline recursive
|
||||||
|
call cdadjoint(A(k+1,1),LDA,B(1,k+1),LDB,d1-k,d2)
|
||||||
|
return
|
||||||
|
else
|
||||||
|
!DIR$ forceinline
|
||||||
|
k=d2/2
|
||||||
|
!DIR$ forceinline recursive
|
||||||
|
call cdadjoint(A(1,k+1),LDA,B(k+1,1),LDB,d1,d2-k)
|
||||||
|
!DIR$ forceinline recursive
|
||||||
|
call cdadjoint(A(1,1),LDA,B(1,1),LDB,d1,k)
|
||||||
|
return
|
||||||
|
endif
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
|
@ -1,6 +1,11 @@
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|||||||
|
|
||||||
-------------------------------------------------------------------------------------
|
-------------------------------------------------------------------------------------
|
||||||
current:
|
current:
|
||||||
|
|
||||||
|
irp_align for complex?
|
||||||
|
zmq_put_psi_complex instead of branch inside zmq_put_psi?
|
||||||
|
are there cases where we call this without already being on a complex branch of code?
|
||||||
|
|
||||||
h_apply.irp.f
|
h_apply.irp.f
|
||||||
push/pull_pt2
|
push/pull_pt2
|
||||||
pt2,norm_pert,h_pert_diag
|
pt2,norm_pert,h_pert_diag
|
||||||
@ -83,6 +88,27 @@ determinants:
|
|||||||
and broadcast_chunks_complex_double in mpi/mpi.irp.f
|
and broadcast_chunks_complex_double in mpi/mpi.irp.f
|
||||||
|
|
||||||
|
|
||||||
|
davidson
|
||||||
|
(****) davidson_parallel.irp.f
|
||||||
|
davidson_slave_work
|
||||||
|
branch inside or outside?
|
||||||
|
(currently inside)
|
||||||
|
same broadcast size issue as in h_apply (2^23 elements)
|
||||||
|
needs h_s2_u_0_nstates_openmp_work_complex (be careful with transp/conjg)
|
||||||
|
needs davidson_push_results_async_send_complex
|
||||||
|
davidson_pu{sh,ll}_results{,_async_send}_complex
|
||||||
|
double sz?
|
||||||
|
does f77_zmq_send8 know about types, or just send raw data?
|
||||||
|
davidson_collector_complex
|
||||||
|
is {v,s}_t conjugate transpose or just transpose?
|
||||||
|
(****) diagonalization_hs2_dressed.irp.f
|
||||||
|
(****) diagonalize_ci.irp.f
|
||||||
|
(****) EZFIO.cfg
|
||||||
|
(****) ezfio_interface.irp.f
|
||||||
|
(****) input.irp.f
|
||||||
|
(****) print_e_components.irp.f
|
||||||
|
(****) u0_h_u0.irp.f
|
||||||
|
(****) u0_wee_u0.irp.f
|
||||||
-------------------------------------------------------------------------------------
|
-------------------------------------------------------------------------------------
|
||||||
|
|
||||||
for complex data, add extra dim (size 2) and treat as real in EZFIO.cfg
|
for complex data, add extra dim (size 2) and treat as real in EZFIO.cfg
|
||||||
@ -496,6 +522,3 @@ src/scf_utils/scf_density_matrix_ao_complex.irp.f
|
|||||||
[ complex*16, SCF_density_matrix_ao_complex, (ao_num,ao_num) ]
|
[ complex*16, SCF_density_matrix_ao_complex, (ao_num,ao_num) ]
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
Loading…
Reference in New Issue
Block a user