pw90common_fourier_R_to_k_vec_dadb Subroutine

public subroutine pw90common_fourier_R_to_k_vec_dadb(ws_region, wannier_data, ws_distance, wigner_seitz, OO_R, kpt, real_lattice, mp_grid, num_wann, error, comm, OO_da, OO_dadb)

Uses

  • proc~~pw90common_fourier_r_to_k_vec_dadb~~UsesGraph proc~pw90common_fourier_r_to_k_vec_dadb pw90common_fourier_R_to_k_vec_dadb module~w90_comms w90_comms proc~pw90common_fourier_r_to_k_vec_dadb->module~w90_comms module~w90_constants w90_constants proc~pw90common_fourier_r_to_k_vec_dadb->module~w90_constants module~w90_postw90_types w90_postw90_types proc~pw90common_fourier_r_to_k_vec_dadb->module~w90_postw90_types module~w90_types w90_types proc~pw90common_fourier_r_to_k_vec_dadb->module~w90_types module~w90_ws_distance w90_ws_distance proc~pw90common_fourier_r_to_k_vec_dadb->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 : For :

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_da(:,:,:)
complex(kind=dp), intent(out), optional :: OO_dadb(:,:,:,:)

Called by

proc~~pw90common_fourier_r_to_k_vec_dadb~~CalledByGraph proc~pw90common_fourier_r_to_k_vec_dadb pw90common_fourier_R_to_k_vec_dadb proc~berry_get_sc_klist berry_get_sc_klist proc~berry_get_sc_klist->proc~pw90common_fourier_r_to_k_vec_dadb proc~berry_main berry_main proc~berry_main->proc~berry_get_sc_klist program~postw90 postw90 program~postw90->proc~berry_main

Source Code

  subroutine pw90common_fourier_R_to_k_vec_dadb(ws_region, wannier_data, ws_distance, &
                                                wigner_seitz, OO_R, kpt, real_lattice, mp_grid, &
                                                num_wann, error, comm, OO_da, OO_dadb)
    !================================================!
    !
    !! For $$OO_{ij;dx,dy,dz}$$:
    !! $$O_{ij;dx,dy,dz}(k) = \sum_R e^{+ik.R} O_{ij;dx,dy,dz}(R)$$
    !! For $$OO_{ij;dx1,dy1,dz1;dx2,dy2,dz2}$$:
    !! $$O_{ij;dx1,dy1,dz1;dx2,dy2,dz2}(k) = \sum_R e^{+ik.R} i.R_{dx2,dy2,dz2}
    !!                                       .O_{ij;dx1,dy1,dz1}(R)$$
    !
    !================================================!

    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_da(:, :, :)
    complex(kind=dp), optional, intent(out) :: OO_dadb(:, :, :, :)

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

    if (present(OO_da)) OO_da = cmplx_0
    if (present(OO_dadb)) OO_dadb = 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_da)) then
        OO_da(:, :, 1) = OO_da(:, :, 1) + phase_fac*OO_R(:, :, ir, 1)
        OO_da(:, :, 2) = OO_da(:, :, 2) + phase_fac*OO_R(:, :, ir, 2)
        OO_da(:, :, 3) = OO_da(:, :, 3) + phase_fac*OO_R(:, :, ir, 3)
      end if
      if (present(OO_dadb)) then
        do a = 1, 3
          do b = 1, 3
            OO_dadb(:, :, a, b) = OO_dadb(:, :, a, b) &
                                  + cmplx_i*wigner_seitz%crvec_pw90(b, ir)*phase_fac*OO_R(:, :, ir, a)
          end do
        end do
      end if
    end do

  end subroutine pw90common_fourier_R_to_k_vec_dadb