pw90common_fourier_R_to_k Subroutine

  1. postw90_common.F90
  2. w90_postw90_common
  3. pw90common_fourier_R_to_k

public subroutine pw90common_fourier_R_to_k(kpt, OO_R, OO, alpha)

Uses

  • proc~~pw90common_fourier_r_to_k~~UsesGraph proc~pw90common_fourier_r_to_k pw90common_fourier_R_to_k module~w90_ws_distance w90_ws_distance proc~pw90common_fourier_r_to_k->module~w90_ws_distance module~w90_parameters w90_parameters proc~pw90common_fourier_r_to_k->module~w90_parameters module~w90_constants w90_constants proc~pw90common_fourier_r_to_k->module~w90_constants module~w90_ws_distance->module~w90_parameters module~w90_ws_distance->module~w90_constants module~w90_parameters->module~w90_constants module~w90_io w90_io module~w90_parameters->module~w90_io module~w90_io->module~w90_constants

For alpha=0: O_ij(R) --> O_ij(k) = sum_R e^{+ik.R}*O_ij(R)

For alpha=1,2,3: sum_R [cmplx_iR_alphae^{+ik.R}*O_ij(R)] where R_alpha is a Cartesian component of R REMOVE EVENTUALLY (replace with pw90common_fourier_R_to_k_new)

Arguments

Type IntentOptional AttributesName
real(kind=dp) :: kpt(3)
complex(kind=dp), intent(in), dimension(:, :, :):: OO_R
complex(kind=dp), intent(out), dimension(:, :):: OO
integer :: alpha

Called by

proc~~pw90common_fourier_r_to_k~~CalledByGraph proc~pw90common_fourier_r_to_k pw90common_fourier_R_to_k proc~spin_get_s spin_get_S proc~spin_get_s->proc~pw90common_fourier_r_to_k proc~spin_get_moment_k spin_get_moment_k proc~spin_get_moment_k->proc~pw90common_fourier_r_to_k proc~k_slice k_slice proc~k_slice->proc~pw90common_fourier_r_to_k proc~wham_get_eig_deleig wham_get_eig_deleig proc~k_slice->proc~wham_get_eig_deleig proc~spin_get_nk spin_get_nk proc~k_slice->proc~spin_get_nk proc~berry_get_shc_klist berry_get_shc_klist proc~k_slice->proc~berry_get_shc_klist proc~wham_get_eig_deleig->proc~pw90common_fourier_r_to_k proc~dos_main dos_main proc~dos_main->proc~pw90common_fourier_r_to_k proc~dos_main->proc~wham_get_eig_deleig proc~k_path k_path proc~k_path->proc~pw90common_fourier_r_to_k proc~k_path->proc~spin_get_nk proc~k_path->proc~berry_get_shc_klist proc~geninterp_main geninterp_main proc~geninterp_main->proc~pw90common_fourier_r_to_k proc~spin_get_nk->proc~pw90common_fourier_r_to_k proc~calctdfanddos calcTDFandDOS proc~calctdfanddos->proc~wham_get_eig_deleig proc~gyrotropic_get_k_list gyrotropic_get_k_list proc~gyrotropic_get_k_list->proc~spin_get_s proc~gyrotropic_get_k_list->proc~wham_get_eig_deleig proc~berry_get_sc_klist berry_get_sc_klist proc~berry_get_sc_klist->proc~wham_get_eig_deleig proc~berry_get_shc_klist->proc~wham_get_eig_deleig proc~berry_get_kubo_k berry_get_kubo_k proc~berry_get_kubo_k->proc~wham_get_eig_deleig proc~berry_get_kubo_k->proc~spin_get_nk proc~boltzwann_main boltzwann_main proc~boltzwann_main->proc~calctdfanddos proc~gyrotropic_main gyrotropic_main proc~gyrotropic_main->proc~gyrotropic_get_k_list proc~berry_main berry_main proc~berry_main->proc~berry_get_sc_klist proc~berry_main->proc~berry_get_shc_klist proc~berry_main->proc~berry_get_kubo_k

Contents

Source Code

pw90common_fourier_R_to_k

Source Code

  subroutine pw90common_fourier_R_to_k(kpt, OO_R, OO, alpha)
    !=========================================================!
    !                                                         !
    !! For alpha=0:
    !! O_ij(R) --> O_ij(k) = sum_R e^{+ik.R}*O_ij(R)
    !!
    !! For alpha=1,2,3:
    !! sum_R [cmplx_i*R_alpha*e^{+ik.R}*O_ij(R)]
    !! where R_alpha is a Cartesian component of R
    !! ***REMOVE EVENTUALLY*** (replace with pw90common_fourier_R_to_k_new)

    !                                                         !
    !=========================================================!

    use w90_constants, only: dp, cmplx_0, cmplx_i, twopi
    use w90_parameters, only: num_kpts, kpt_latt, num_wann, use_ws_distance
    use w90_ws_distance, only: irdist_ws, crdist_ws, &
      wdist_ndeg, ws_translate_dist

    implicit none

    ! Arguments
    !
    real(kind=dp)                                   :: kpt(3)
    complex(kind=dp), dimension(:, :, :), intent(in)  :: OO_R
    complex(kind=dp), dimension(:, :), intent(out)   :: OO
    integer                                         :: alpha

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

    if (use_ws_distance) CALL ws_translate_dist(nrpts, irvec)

    OO(:, :) = cmplx_0
    do ir = 1, nrpts
! [lp] Shift the WF to have the minimum distance IJ, see also ws_distance.F90
      if (use_ws_distance) then
        do j = 1, num_wann
        do i = 1, num_wann
          do ideg = 1, wdist_ndeg(i, j, ir)
            rdotk = twopi*dot_product(kpt(:), real(irdist_ws(:, ideg, i, j, ir), dp))
            phase_fac = cmplx(cos(rdotk), sin(rdotk), dp)/real(ndegen(ir)*wdist_ndeg(i, j, ir), dp)
            if (alpha == 0) then
              OO(i, j) = OO(i, j) + phase_fac*OO_R(i, j, ir)
            elseif (alpha == 1 .or. alpha == 2 .or. alpha == 3) then
              OO(i, j) = OO(i, j) + cmplx_i*crdist_ws(alpha, ideg, i, j, ir)*phase_fac*OO_R(i, j, ir)
            else
              stop 'wrong value of alpha in pw90common_fourier_R_to_k'
            endif
          enddo
        enddo
        enddo
      else
        ! [lp] Original code, without IJ-dependent shift:
        rdotk = twopi*dot_product(kpt(:), irvec(:, ir))
        phase_fac = cmplx(cos(rdotk), sin(rdotk), dp)/real(ndegen(ir), dp)
        if (alpha == 0) then
          OO(:, :) = OO(:, :) + phase_fac*OO_R(:, :, ir)
        elseif (alpha == 1 .or. alpha == 2 .or. alpha == 3) then
          OO(:, :) = OO(:, :) + &
                     cmplx_i*crvec(alpha, ir)*phase_fac*OO_R(:, :, ir)
        else
          stop 'wrong value of alpha in pw90common_fourier_R_to_k'
        endif
      endif

    enddo

  end subroutine pw90common_fourier_R_to_k