pw90common_fourier_R_to_k_new Subroutine

public subroutine pw90common_fourier_R_to_k_new(ws_region, wannier_data, ws_distance, wigner_seitz, OO_R, kpt, real_lattice, mp_grid, num_wann, error, comm, OO, OO_dx, OO_dy, OO_dz)

Uses

  • proc~~pw90common_fourier_r_to_k_new~~UsesGraph proc~pw90common_fourier_r_to_k_new pw90common_fourier_R_to_k_new module~w90_comms w90_comms proc~pw90common_fourier_r_to_k_new->module~w90_comms module~w90_constants w90_constants proc~pw90common_fourier_r_to_k_new->module~w90_constants module~w90_postw90_types w90_postw90_types proc~pw90common_fourier_r_to_k_new->module~w90_postw90_types module~w90_types w90_types proc~pw90common_fourier_r_to_k_new->module~w90_types module~w90_ws_distance w90_ws_distance proc~pw90common_fourier_r_to_k_new->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: For : where R_{x,y,z} are the Cartesian components of R

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(:,:)
complex(kind=dp), intent(out), optional :: OO_dx(:,:)
complex(kind=dp), intent(out), optional :: OO_dy(:,:)
complex(kind=dp), intent(out), optional :: OO_dz(:,:)

Called by

proc~~pw90common_fourier_r_to_k_new~~CalledByGraph proc~pw90common_fourier_r_to_k_new pw90common_fourier_R_to_k_new proc~berry_get_kubo_k berry_get_kubo_k proc~berry_get_kubo_k->proc~pw90common_fourier_r_to_k_new proc~berry_get_shc_klist berry_get_shc_klist proc~berry_get_shc_klist->proc~pw90common_fourier_r_to_k_new proc~berry_get_shc_tetrahedron berry_get_shc_tetrahedron proc~berry_get_shc_tetrahedron->proc~pw90common_fourier_r_to_k_new proc~gyrotropic_get_noa_k gyrotropic_get_NOA_k proc~gyrotropic_get_noa_k->proc~pw90common_fourier_r_to_k_new proc~wham_get_eig_uu_hh_jjlist wham_get_eig_UU_HH_JJlist proc~wham_get_eig_uu_hh_jjlist->proc~pw90common_fourier_r_to_k_new proc~berry_get_imfgh_klist berry_get_imfgh_klist proc~berry_get_imfgh_klist->proc~wham_get_eig_uu_hh_jjlist proc~berry_main berry_main 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_imfgh_klist proc~berry_get_imf_klist berry_get_imf_klist proc~berry_main->proc~berry_get_imf_klist proc~gyrotropic_get_k_list gyrotropic_get_k_list proc~gyrotropic_get_k_list->proc~gyrotropic_get_noa_k proc~gyrotropic_get_k_list->proc~berry_get_imfgh_klist proc~gyrotropic_get_k_list->proc~berry_get_imf_klist proc~k_path k_path proc~k_path->proc~berry_get_shc_klist proc~k_path->proc~berry_get_imfgh_klist proc~k_path->proc~berry_get_imf_klist proc~k_slice k_slice proc~k_slice->proc~berry_get_shc_klist proc~k_slice->proc~berry_get_imfgh_klist proc~k_slice->proc~berry_get_imf_klist proc~berry_get_imf_klist->proc~berry_get_imfgh_klist proc~gyrotropic_main gyrotropic_main proc~gyrotropic_main->proc~gyrotropic_get_k_list program~postw90 postw90 program~postw90->proc~berry_main program~postw90->proc~k_path program~postw90->proc~k_slice program~postw90->proc~gyrotropic_main

Source Code

  subroutine pw90common_fourier_R_to_k_new(ws_region, wannier_data, ws_distance, wigner_seitz, &
                                           OO_R, kpt, real_lattice, mp_grid, num_wann, error, &
                                           comm, OO, OO_dx, OO_dy, OO_dz)
    !================================================!
    !
    !! For OO:
    !! $$O_{ij}(k) = \sum_R e^{+ik.R}.O_{ij}(R)$$
    !! For $$OO_{dx,dy,dz}$$:
    !! $$\sum_R [i.R_{dx,dy,dz}.e^{+ik.R}.O_{ij}(R)]$$
    !! where R_{x,y,z} are the Cartesian components of 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(wigner_seitz_type), intent(in) :: wigner_seitz
    type(ws_distance_type), intent(inout) :: ws_distance
    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(:, :)
    complex(kind=dp), optional, intent(out) :: OO_dx(:, :)
    complex(kind=dp), optional, intent(out) :: OO_dy(:, :)
    complex(kind=dp), optional, intent(out) :: OO_dz(:, :)

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

    if (present(OO)) OO = cmplx_0
    if (present(OO_dx)) OO_dx = cmplx_0
    if (present(OO_dy)) OO_dy = cmplx_0
    if (present(OO_dz)) OO_dz = 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)) OO(:, :) = OO(:, :) + phase_fac*OO_R(:, :, ir)
      if (present(OO_dx)) OO_dx(:, :) = OO_dx(:, :) + &
                                        cmplx_i*wigner_seitz%crvec_pw90(1, ir)*phase_fac*OO_R(:, :, ir)
      if (present(OO_dy)) OO_dy(:, :) = OO_dy(:, :) + &
                                        cmplx_i*wigner_seitz%crvec_pw90(2, ir)*phase_fac*OO_R(:, :, ir)
      if (present(OO_dz)) OO_dz(:, :) = OO_dz(:, :) + &
                                        cmplx_i*wigner_seitz%crvec_pw90(3, ir)*phase_fac*OO_R(:, :, ir)
    end do

  end subroutine pw90common_fourier_R_to_k_new