fourier_q_to_R Subroutine

private subroutine fourier_q_to_R(num_kpts, nrpts, irvec, kpt_latt, op_q, op_R)

Fourier transforms Wannier-gauge representation of a given operator O from q-space to R-space:

O_ij(q) --> O_ij(R) = (1/N_kpts) sum_q e^{-iqR} O_ij(q)

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: num_kpts
integer, intent(in) :: nrpts
integer, intent(in) :: irvec(:,:)
real(kind=dp), intent(in) :: kpt_latt(:,:)
complex(kind=dp), intent(in) :: op_q(:,:,:)

Operator in q-space
complex(kind=dp), intent(out) :: op_R(:,:,:)

Operator in R-space

Called by

proc~~fourier_q_to_r~~CalledByGraph proc~fourier_q_to_r fourier_q_to_R proc~get_ff_r get_FF_R proc~get_ff_r->proc~fourier_q_to_r proc~get_hh_r get_HH_R proc~get_hh_r->proc~fourier_q_to_r proc~get_sh_r get_SH_R proc~get_sh_r->proc~fourier_q_to_r proc~get_shc_r get_SHC_R proc~get_shc_r->proc~fourier_q_to_r proc~get_ss_r get_SS_R proc~get_ss_r->proc~fourier_q_to_r proc~berry_main berry_main proc~berry_main->proc~get_hh_r proc~berry_main->proc~get_sh_r proc~berry_main->proc~get_shc_r proc~berry_main->proc~get_ss_r proc~berry_get_imfgh_klist berry_get_imfgh_klist proc~berry_main->proc~berry_get_imfgh_klist proc~berry_get_kdotp berry_get_kdotp proc~berry_main->proc~berry_get_kdotp proc~berry_get_kubo_k berry_get_kubo_k proc~berry_main->proc~berry_get_kubo_k proc~berry_get_sc_klist berry_get_sc_klist proc~berry_main->proc~berry_get_sc_klist proc~berry_get_shc_klist berry_get_shc_klist proc~berry_main->proc~berry_get_shc_klist proc~berry_get_imf_klist berry_get_imf_klist proc~berry_main->proc~berry_get_imf_klist proc~calctdfanddos calcTDFandDOS proc~calctdfanddos->proc~get_hh_r proc~calctdfanddos->proc~get_ss_r proc~wham_get_eig_deleig wham_get_eig_deleig proc~calctdfanddos->proc~wham_get_eig_deleig proc~dos_main dos_main proc~dos_main->proc~get_hh_r proc~dos_main->proc~get_ss_r proc~dos_main->proc~wham_get_eig_deleig proc~geninterp_main geninterp_main proc~geninterp_main->proc~get_hh_r proc~geninterp_main->proc~wham_get_eig_deleig proc~gyrotropic_main gyrotropic_main proc~gyrotropic_main->proc~get_hh_r proc~gyrotropic_main->proc~get_ss_r proc~gyrotropic_get_k_list gyrotropic_get_k_list proc~gyrotropic_main->proc~gyrotropic_get_k_list proc~k_path k_path proc~k_path->proc~get_hh_r proc~k_path->proc~get_shc_r proc~k_path->proc~get_ss_r 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~get_hh_r proc~k_slice->proc~get_shc_r proc~k_slice->proc~get_ss_r proc~k_slice->proc~wham_get_eig_deleig proc~k_slice->proc~berry_get_imfgh_klist proc~k_slice->proc~berry_get_shc_klist proc~k_slice->proc~berry_get_imf_klist proc~spin_get_moment spin_get_moment proc~spin_get_moment->proc~get_hh_r proc~spin_get_moment->proc~get_ss_r proc~wham_get_eig_deleig->proc~get_hh_r proc~wham_get_eig_uu_hh_aa_sc wham_get_eig_UU_HH_AA_sc proc~wham_get_eig_uu_hh_aa_sc->proc~get_hh_r proc~wham_get_eig_uu_hh_aa_sc_tb_conv wham_get_eig_UU_HH_AA_sc_TB_conv proc~wham_get_eig_uu_hh_aa_sc_tb_conv->proc~get_hh_r proc~wham_get_eig_uu_hh_jjlist wham_get_eig_UU_HH_JJlist proc~wham_get_eig_uu_hh_jjlist->proc~get_hh_r proc~berry_get_imfgh_klist->proc~wham_get_eig_uu_hh_jjlist proc~berry_get_kdotp->proc~wham_get_eig_deleig proc~berry_get_kdotp->proc~wham_get_eig_uu_hh_aa_sc proc~berry_get_kubo_k->proc~wham_get_eig_deleig proc~berry_get_sc_klist->proc~wham_get_eig_deleig proc~berry_get_sc_klist->proc~wham_get_eig_uu_hh_aa_sc proc~berry_get_sc_klist->proc~wham_get_eig_uu_hh_aa_sc_tb_conv proc~berry_get_shc_klist->proc~wham_get_eig_deleig proc~boltzwann_main boltzwann_main proc~boltzwann_main->proc~calctdfanddos proc~gyrotropic_get_k_list->proc~wham_get_eig_deleig proc~gyrotropic_get_k_list->proc~berry_get_imfgh_klist proc~gyrotropic_get_k_list->proc~berry_get_imf_klist program~postw90 postw90 program~postw90->proc~berry_main program~postw90->proc~dos_main program~postw90->proc~geninterp_main program~postw90->proc~gyrotropic_main program~postw90->proc~k_path program~postw90->proc~k_slice program~postw90->proc~spin_get_moment program~postw90->proc~boltzwann_main proc~berry_get_imf_klist->proc~berry_get_imfgh_klist

Source Code

  subroutine fourier_q_to_R(num_kpts, nrpts, irvec, kpt_latt, op_q, op_R)
    !================================================
    !
    !! Fourier transforms Wannier-gauge representation
    !! of a given operator O from q-space to R-space:
    !!
    !! O_ij(q) --> O_ij(R) = (1/N_kpts) sum_q e^{-iqR} O_ij(q)
    !
    !================================================

    implicit none

    ! Arguments
    real(kind=dp), intent(in) :: kpt_latt(:, :)
    integer, intent(in) :: num_kpts, nrpts, irvec(:, :)
    complex(kind=dp), intent(in) :: op_q(:, :, :) !! Operator in q-space
    complex(kind=dp), intent(out) :: op_R(:, :, :) !! Operator in R-space

    ! local variables
    integer :: ir, ik
    real(kind=dp) :: rdotq
    complex(kind=dp) :: phase_fac

    op_R = cmplx_0
    do ir = 1, nrpts
      do ik = 1, num_kpts
        rdotq = twopi*dot_product(kpt_latt(:, ik), irvec(:, ir))
        phase_fac = exp(-cmplx_i*rdotq)
        op_R(:, :, ir) = op_R(:, :, ir) + phase_fac*op_q(:, :, ik)
      end do
    end do
    op_R = op_R/real(num_kpts, dp)

  end subroutine fourier_q_to_R