w90_project_overlap Subroutine

public subroutine w90_project_overlap(common_data, istdout, istderr, ierr)

Uses

  • proc~~w90_project_overlap~2~~UsesGraph proc~w90_project_overlap~2 w90_project_overlap module~w90_error w90_error proc~w90_project_overlap~2->module~w90_error module~w90_error_base w90_error_base proc~w90_project_overlap~2->module~w90_error_base module~w90_overlap w90_overlap proc~w90_project_overlap~2->module~w90_overlap module~w90_error->module~w90_error_base module~w90_comms w90_comms module~w90_error->module~w90_comms module~w90_overlap->module~w90_comms module~w90_constants w90_constants module~w90_overlap->module~w90_constants module~w90_comms->module~w90_error_base module~w90_comms->module~w90_constants

Arguments

Type IntentOptional Attributes Name
type(lib_common_type), intent(inout) :: common_data
integer, intent(in) :: istdout
integer, intent(in) :: istderr
integer, intent(out) :: ierr

Calls

proc~~w90_project_overlap~2~~CallsGraph proc~w90_project_overlap~2 w90_project_overlap proc~overlap_project overlap_project proc~w90_project_overlap~2->proc~overlap_project proc~overlap_project_gamma overlap_project_gamma proc~w90_project_overlap~2->proc~overlap_project_gamma proc~overlap_write overlap_write proc~w90_project_overlap~2->proc~overlap_write proc~prterr prterr proc~w90_project_overlap~2->proc~prterr proc~set_error_fatal set_error_fatal proc~w90_project_overlap~2->proc~set_error_fatal proc~overlap_project->proc~set_error_fatal interface~comms_allreduce comms_allreduce proc~overlap_project->interface~comms_allreduce proc~io_stopwatch_start io_stopwatch_start proc~overlap_project->proc~io_stopwatch_start proc~io_stopwatch_stop io_stopwatch_stop proc~overlap_project->proc~io_stopwatch_stop proc~mpirank mpirank proc~overlap_project->proc~mpirank proc~set_error_alloc set_error_alloc proc~overlap_project->proc~set_error_alloc proc~set_error_dealloc set_error_dealloc proc~overlap_project->proc~set_error_dealloc proc~sitesym_symmetrize_u_matrix sitesym_symmetrize_u_matrix proc~overlap_project->proc~sitesym_symmetrize_u_matrix proc~utility_zgemm utility_zgemm proc~overlap_project->proc~utility_zgemm zgesvd zgesvd proc~overlap_project->zgesvd proc~overlap_project_gamma->proc~set_error_fatal dgemm dgemm proc~overlap_project_gamma->dgemm dgesvd dgesvd proc~overlap_project_gamma->dgesvd proc~overlap_project_gamma->proc~io_stopwatch_start proc~overlap_project_gamma->proc~io_stopwatch_stop proc~overlap_project_gamma->proc~set_error_alloc proc~overlap_project_gamma->proc~set_error_dealloc proc~overlap_project_gamma->proc~utility_zgemm proc~overlap_write->interface~comms_allreduce proc~overlap_write->proc~mpirank proc~overlap_write->proc~set_error_alloc proc~overlap_write->proc~set_error_dealloc proc~set_error_file set_error_file proc~overlap_write->proc~set_error_file interface~comms_no_sync_bcast comms_no_sync_bcast proc~prterr->interface~comms_no_sync_bcast interface~comms_no_sync_recv comms_no_sync_recv proc~prterr->interface~comms_no_sync_recv interface~comms_no_sync_send comms_no_sync_send proc~prterr->interface~comms_no_sync_send proc~prterr->proc~mpirank proc~mpisize mpisize proc~prterr->proc~mpisize proc~comms_sync_error comms_sync_error proc~set_error_fatal->proc~comms_sync_error proc~set_base_error set_base_error proc~set_error_fatal->proc~set_base_error proc~comms_allreduce_cmplx comms_allreduce_cmplx interface~comms_allreduce->proc~comms_allreduce_cmplx proc~comms_allreduce_real comms_allreduce_real interface~comms_allreduce->proc~comms_allreduce_real proc~comms_no_sync_bcast_char comms_no_sync_bcast_char interface~comms_no_sync_bcast->proc~comms_no_sync_bcast_char proc~comms_no_sync_bcast_cmplx comms_no_sync_bcast_cmplx interface~comms_no_sync_bcast->proc~comms_no_sync_bcast_cmplx proc~comms_no_sync_bcast_int comms_no_sync_bcast_int interface~comms_no_sync_bcast->proc~comms_no_sync_bcast_int proc~comms_no_sync_bcast_logical comms_no_sync_bcast_logical interface~comms_no_sync_bcast->proc~comms_no_sync_bcast_logical proc~comms_no_sync_bcast_real comms_no_sync_bcast_real interface~comms_no_sync_bcast->proc~comms_no_sync_bcast_real proc~comms_no_sync_recv_char comms_no_sync_recv_char interface~comms_no_sync_recv->proc~comms_no_sync_recv_char proc~comms_no_sync_recv_cmplx comms_no_sync_recv_cmplx interface~comms_no_sync_recv->proc~comms_no_sync_recv_cmplx proc~comms_no_sync_recv_int comms_no_sync_recv_int interface~comms_no_sync_recv->proc~comms_no_sync_recv_int proc~comms_no_sync_recv_logical comms_no_sync_recv_logical interface~comms_no_sync_recv->proc~comms_no_sync_recv_logical proc~comms_no_sync_recv_real comms_no_sync_recv_real interface~comms_no_sync_recv->proc~comms_no_sync_recv_real proc~comms_no_sync_send_char comms_no_sync_send_char interface~comms_no_sync_send->proc~comms_no_sync_send_char proc~comms_no_sync_send_cmplx comms_no_sync_send_cmplx interface~comms_no_sync_send->proc~comms_no_sync_send_cmplx proc~comms_no_sync_send_int comms_no_sync_send_int interface~comms_no_sync_send->proc~comms_no_sync_send_int proc~comms_no_sync_send_logical comms_no_sync_send_logical interface~comms_no_sync_send->proc~comms_no_sync_send_logical proc~comms_no_sync_send_real comms_no_sync_send_real interface~comms_no_sync_send->proc~comms_no_sync_send_real proc~set_error_alloc->proc~comms_sync_error proc~set_error_alloc->proc~set_base_error proc~set_error_dealloc->proc~comms_sync_error proc~set_error_dealloc->proc~set_base_error proc~set_error_file->proc~comms_sync_error proc~set_error_file->proc~set_base_error proc~sitesym_symmetrize_u_matrix->proc~set_error_fatal proc~symmetrize_ukirr symmetrize_ukirr proc~sitesym_symmetrize_u_matrix->proc~symmetrize_ukirr zgemm zgemm proc~sitesym_symmetrize_u_matrix->zgemm proc~utility_zgemm->zgemm proc~comms_allreduce_cmplx->proc~comms_sync_error proc~comms_no_sync_allreduce_cmplx comms_no_sync_allreduce_cmplx proc~comms_allreduce_cmplx->proc~comms_no_sync_allreduce_cmplx proc~comms_allreduce_real->proc~comms_sync_error proc~comms_no_sync_allreduce_real comms_no_sync_allreduce_real proc~comms_allreduce_real->proc~comms_no_sync_allreduce_real proc~symmetrize_ukirr->proc~set_error_fatal proc~symmetrize_ukirr->zgemm proc~orthogonalize_u orthogonalize_u proc~symmetrize_ukirr->proc~orthogonalize_u proc~set_error_unconv set_error_unconv proc~symmetrize_ukirr->proc~set_error_unconv proc~orthogonalize_u->proc~set_error_fatal proc~orthogonalize_u->proc~set_error_dealloc proc~orthogonalize_u->zgesvd proc~set_error_unconv->proc~comms_sync_error proc~set_error_unconv->proc~set_base_error

Called by

proc~~w90_project_overlap~2~~CalledByGraph proc~w90_project_overlap~2 w90_project_overlap proc~w90_project_overlap w90_project_overlap proc~w90_project_overlap->proc~w90_project_overlap~2 program~wannier wannier program~wannier->proc~w90_project_overlap~2

Source Code

  subroutine w90_project_overlap(common_data, istdout, istderr, ierr)
    use w90_error_base, only: w90_error_type
    use w90_error, only: set_error_fatal
    use w90_overlap, only: overlap_project, overlap_project_gamma
    use w90_overlap, only: overlap_write

    implicit none

    ! arguments
    integer, intent(in) :: istdout, istderr
    integer, intent(out) :: ierr
    type(lib_common_type), intent(inout) :: common_data

    ! local variables
    type(w90_error_type), allocatable :: error
    integer :: ik, iw

    ierr = 0

    if (.not. associated(common_data%m_matrix_local)) then
      call set_error_fatal(error, 'm_matrix_local not set for w90_project_overlap call', common_data%comm)
      call prterr(error, ierr, istdout, istderr, common_data%comm)
      return
    else if (.not. associated(common_data%u_matrix_opt)) then
      call set_error_fatal(error, 'u_matrix_opt not set for w90_project_overlap call', common_data%comm)
      call prterr(error, ierr, istdout, istderr, common_data%comm)
      return
    else if (.not. associated(common_data%u_matrix)) then
      call set_error_fatal(error, 'u_matrixt not set for w90_project_overlap call', common_data%comm)
      call prterr(error, ierr, istdout, istderr, common_data%comm)
      return
    end if

    if (common_data%output_file%write_win_ammats .and. .not. common_data%have_disentangled) then
      ! for writing input m,a matrices
      call overlap_write(common_data%kmesh_info, common_data%u_matrix_opt, common_data%m_matrix_local, &
                         common_data%eigval, common_data%num_bands, common_data%num_kpts, &
                         common_data%num_proj, common_data%dist_kpoints, common_data%seedname, error, &
                         common_data%comm)
    end if

    if (.not. common_data%have_disentangled) then
      if (common_data%num_wann /= common_data%num_bands) then
        call set_error_fatal(error, 'Error: w90_project_overlap(): num_bands /= num_wann but disentanglement() was not called', &
                             common_data%comm)
        call prterr(error, ierr, istdout, istderr, common_data%comm)
        return
      end if

      ! fixme, document!
      common_data%u_matrix(:, :, :) = common_data%u_matrix_opt(:, :, :) ! u_matrix_opt contains initial projections
      common_data%u_matrix_opt(:, :, :) = 0.d0
      do ik = 1, common_data%num_kpts
        do iw = 1, common_data%num_wann
          common_data%u_matrix_opt(iw, iw, ik) = 1.d0
        end do
      end do

      if (common_data%gamma_only) then
        call overlap_project_gamma(common_data%m_matrix_local, common_data%u_matrix, &
                                   common_data%kmesh_info%nntot, common_data%num_wann, &
                                   common_data%print_output%timing_level, istdout, &
                                   common_data%timer, error, common_data%comm)
      else
        call overlap_project(common_data%sitesym, common_data%m_matrix_local, common_data%u_matrix, &
                             common_data%kmesh_info%nnlist, common_data%kmesh_info%nntot, &
                             common_data%num_wann, common_data%num_kpts, common_data%num_wann, &
                             common_data%print_output%timing_level, common_data%lsitesymmetry, &
                             istdout, common_data%timer, common_data%dist_kpoints, error, &
                             common_data%comm)
      end if
      if (allocated(error)) then
        call prterr(error, ierr, istdout, istderr, common_data%comm)
        return
      end if
    end if
  end subroutine w90_project_overlap