pw90common_fourier_R_to_k_vec Subroutine

public subroutine pw90common_fourier_R_to_k_vec(ws_region, wannier_data, ws_distance, wigner_seitz, OO_R, kpt, real_lattice, mp_grid, num_wann, error, comm, OO_true, OO_pseudo)

Uses

  • proc~~pw90common_fourier_r_to_k_vec~~UsesGraph proc~pw90common_fourier_r_to_k_vec pw90common_fourier_R_to_k_vec module~w90_comms w90_comms proc~pw90common_fourier_r_to_k_vec->module~w90_comms module~w90_constants w90_constants proc~pw90common_fourier_r_to_k_vec->module~w90_constants module~w90_postw90_types w90_postw90_types proc~pw90common_fourier_r_to_k_vec->module~w90_postw90_types module~w90_types w90_types proc~pw90common_fourier_r_to_k_vec->module~w90_types module~w90_ws_distance w90_ws_distance proc~pw90common_fourier_r_to_k_vec->module~w90_ws_distance module~w90_comms->module~w90_constants module~w90_error_base w90_error_base module~w90_comms->module~w90_error_base module~w90_postw90_types->module~w90_comms module~w90_postw90_types->module~w90_constants module~w90_types->module~w90_constants module~w90_ws_distance->module~w90_constants module~w90_error w90_error module~w90_ws_distance->module~w90_error module~w90_error->module~w90_comms module~w90_error->module~w90_error_base

For OO_true (true vector):

Arguments

Type IntentOptional Attributes Name
type(ws_region_type), intent(in) :: ws_region
type(wannier_data_type), intent(in) :: wannier_data
type(ws_distance_type), intent(inout) :: ws_distance
type(wigner_seitz_type), intent(in) :: wigner_seitz
complex(kind=dp), intent(in) :: OO_R(:,:,:,:)
real(kind=dp), intent(in) :: kpt(3)
real(kind=dp), intent(in) :: real_lattice(3,3)
integer, intent(in) :: mp_grid(3)
integer, intent(in) :: num_wann
type(w90_error_type), intent(out), allocatable :: error
type(w90_comm_type), intent(in) :: comm
complex(kind=dp), intent(out), optional :: OO_true(:,:,:)
complex(kind=dp), intent(out), optional :: OO_pseudo(:,:,:)

Called by

proc~~pw90common_fourier_r_to_k_vec~~CalledByGraph proc~pw90common_fourier_r_to_k_vec pw90common_fourier_R_to_k_vec proc~berry_get_imfgh_klist berry_get_imfgh_klist proc~berry_get_imfgh_klist->proc~pw90common_fourier_r_to_k_vec proc~berry_get_kubo_k berry_get_kubo_k proc~berry_get_kubo_k->proc~pw90common_fourier_r_to_k_vec proc~berry_get_shc_klist berry_get_shc_klist proc~berry_get_shc_klist->proc~pw90common_fourier_r_to_k_vec proc~berry_get_shc_tetrahedron berry_get_shc_tetrahedron proc~berry_get_shc_tetrahedron->proc~pw90common_fourier_r_to_k_vec proc~gyrotropic_get_k_list gyrotropic_get_k_list proc~gyrotropic_get_k_list->proc~pw90common_fourier_r_to_k_vec proc~gyrotropic_get_k_list->proc~berry_get_imfgh_klist proc~berry_get_imf_klist berry_get_imf_klist proc~gyrotropic_get_k_list->proc~berry_get_imf_klist proc~berry_get_imf_klist->proc~berry_get_imfgh_klist proc~berry_main berry_main proc~berry_main->proc~berry_get_imfgh_klist proc~berry_main->proc~berry_get_kubo_k proc~berry_main->proc~berry_get_shc_klist proc~berry_main->proc~berry_get_shc_tetrahedron proc~berry_main->proc~berry_get_imf_klist proc~gyrotropic_main gyrotropic_main proc~gyrotropic_main->proc~gyrotropic_get_k_list proc~k_path k_path proc~k_path->proc~berry_get_imfgh_klist proc~k_path->proc~berry_get_shc_klist proc~k_path->proc~berry_get_imf_klist proc~k_slice k_slice proc~k_slice->proc~berry_get_imfgh_klist proc~k_slice->proc~berry_get_shc_klist proc~k_slice->proc~berry_get_imf_klist program~postw90 postw90 program~postw90->proc~berry_main program~postw90->proc~gyrotropic_main program~postw90->proc~k_path program~postw90->proc~k_slice

Source Code

  subroutine pw90common_fourier_R_to_k_vec(ws_region, wannier_data, ws_distance, wigner_seitz, &
                                           OO_R, kpt, real_lattice, mp_grid, num_wann, error, &
                                           comm, OO_true, OO_pseudo)
    !================================================!
    !
    !! For OO_true (true vector):
    !! $${\vec O}_{ij}(k) = \sum_R e^{+ik.R} {\vec O}_{ij}(R)$$
    !
    !================================================!

    use w90_constants, only: dp, cmplx_0, cmplx_i, twopi
    use w90_types, only: ws_region_type, wannier_data_type, ws_distance_type
    use w90_ws_distance, only: ws_translate_dist
    use w90_postw90_types, only: wigner_seitz_type
    use w90_comms, only: w90_comm_type

    implicit none

    ! arguments
    type(ws_region_type), intent(in) :: ws_region
    type(wannier_data_type), intent(in) :: wannier_data
    type(ws_distance_type), intent(inout) :: ws_distance
    type(wigner_seitz_type), intent(in) :: wigner_seitz
    type(w90_error_type), allocatable, intent(out) :: error
    type(w90_comm_type), intent(in) :: comm

    integer, intent(in) :: num_wann
    integer, intent(in) :: mp_grid(3)

    real(kind=dp), intent(in) :: kpt(3), real_lattice(3, 3)

    complex(kind=dp), intent(in)  :: OO_R(:, :, :, :)
    complex(kind=dp), optional, intent(out) :: OO_true(:, :, :)
    complex(kind=dp), optional, intent(out) :: OO_pseudo(:, :, :)

    ! local variables
    integer          :: ir, i, j, ideg
    real(kind=dp)    :: rdotk
    complex(kind=dp) :: phase_fac

    if (present(OO_true)) OO_true = cmplx_0
    if (present(OO_pseudo)) OO_pseudo = cmplx_0
    do ir = 1, wigner_seitz%nrpts_pw90
! [lp] Original code, without IJ-dependent shift:
      rdotk = twopi*dot_product(kpt(:), wigner_seitz%irvec_pw90(:, ir))
      phase_fac = cmplx(cos(rdotk), sin(rdotk), dp)
      if (present(OO_true)) then
        OO_true(:, :, 1) = OO_true(:, :, 1) + phase_fac*OO_R(:, :, ir, 1)
        OO_true(:, :, 2) = OO_true(:, :, 2) + phase_fac*OO_R(:, :, ir, 2)
        OO_true(:, :, 3) = OO_true(:, :, 3) + phase_fac*OO_R(:, :, ir, 3)
      end if
      if (present(OO_pseudo)) then
        OO_pseudo(:, :, 1) = OO_pseudo(:, :, 1) &
                             + cmplx_i*wigner_seitz%crvec_pw90(2, ir)*phase_fac*OO_R(:, :, ir, 3) &
                             - cmplx_i*wigner_seitz%crvec_pw90(3, ir)*phase_fac*OO_R(:, :, ir, 2)
        OO_pseudo(:, :, 2) = OO_pseudo(:, :, 2) &
                             + cmplx_i*wigner_seitz%crvec_pw90(3, ir)*phase_fac*OO_R(:, :, ir, 1) &
                             - cmplx_i*wigner_seitz%crvec_pw90(1, ir)*phase_fac*OO_R(:, :, ir, 3)
        OO_pseudo(:, :, 3) = OO_pseudo(:, :, 3) &
                             + cmplx_i*wigner_seitz%crvec_pw90(1, ir)*phase_fac*OO_R(:, :, ir, 2) &
                             - cmplx_i*wigner_seitz%crvec_pw90(2, ir)*phase_fac*OO_R(:, :, ir, 1)
      end if
    end do

  end subroutine pw90common_fourier_R_to_k_vec