sitesym_symmetrize_zmatrix Subroutine

  1. sitesym.F90
  2. w90_sitesym
  3. sitesym_symmetrize_zmatrix

public subroutine sitesym_symmetrize_zmatrix(czmat, lwindow_in)

Uses

  • proc~~sitesym_symmetrize_zmatrix~~UsesGraph proc~sitesym_symmetrize_zmatrix sitesym_symmetrize_zmatrix module~w90_parameters w90_parameters proc~sitesym_symmetrize_zmatrix->module~w90_parameters module~w90_constants 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

Arguments

Type IntentOptional AttributesName
complex(kind=dp), intent(inout) :: czmat(num_bands,num_bands,num_kpts)
logical, intent(in) :: lwindow_in(num_bands,num_kpts)

Called by

proc~~sitesym_symmetrize_zmatrix~~CalledByGraph proc~sitesym_symmetrize_zmatrix sitesym_symmetrize_zmatrix proc~dis_extract dis_extract proc~dis_extract->proc~sitesym_symmetrize_zmatrix proc~dis_main dis_main proc~dis_main->proc~dis_extract program~wannier wannier program~wannier->proc~dis_main proc~wannier_run wannier_run proc~wannier_run->proc~dis_main

Contents

Source Code

sitesym_symmetrize_zmatrix

Source Code

  subroutine sitesym_symmetrize_zmatrix(czmat, lwindow_in)
    !==================================================================!
    !                                                                  !
    !    Z(k) <- \sum_{R} d^{+}(R,k) Z(Rk) d(R,k)                      !
    !                                                                  !
    !==================================================================!
    use w90_parameters, only: num_bands, num_kpts

    implicit none

    complex(kind=dp), intent(inout) :: czmat(num_bands, num_bands, num_kpts)
    logical, intent(in) :: lwindow_in(num_bands, num_kpts)
    logical :: lfound(num_kpts)
    integer :: ik, ir, isym, irk, nd
    complex(kind=dp) :: cztmp(num_bands, num_bands)
    complex(kind=dp) :: cmat1(num_bands, num_bands)
    complex(kind=dp) :: cmat2(num_bands, num_bands)

    lfound = .false.
    do ir = 1, nkptirr
      ik = ir2ik(ir)
      nd = count(lwindow_in(:, ik))
      lfound(ik) = .true.
      do isym = 2, nsymmetry
        irk = kptsym(isym, ir)
        if (lfound(irk)) cycle
        lfound(irk) = .true.
        ! cmat1 = Z(R,k)*d(R,k)
        call zgemm('N', 'N', nd, nd, nd, cmplx_1, czmat(:, :, irk), num_bands, &
                   d_matrix_band(:, :, isym, ir), num_bands, cmplx_0, cmat1, num_bands)
        ! cmat2 = d^{+}(R,k) Z(R,k) d(R,k) = d^{+}(R,k) cmat1
        call zgemm('C', 'N', nd, nd, nd, cmplx_1, d_matrix_band(:, :, isym, ir), num_bands, &
                   cmat1, num_bands, cmplx_0, cmat2, num_bands)
        czmat(:, :, ik) = czmat(:, :, ik) + cmat2(:, :)
      enddo

      cztmp(:, :) = czmat(:, :, ik)
      do isym = 2, nsymmetry
        irk = kptsym(isym, ir)
        if (irk .ne. ik) cycle
        call zgemm('N', 'N', nd, nd, nd, cmplx_1, cztmp, num_bands, &
                   d_matrix_band(:, :, isym, ir), num_bands, cmplx_0, cmat1, num_bands)
        ! cmat2 = d^{+}(R,k) Z(R,k) d(R,k) = d^{+}(R,k) cmat1
        call zgemm('C', 'N', nd, nd, nd, cmplx_1, d_matrix_band(:, :, isym, ir), num_bands, &
                   cmat1, num_bands, cmplx_0, cmat2, num_bands)
        czmat(:, :, ik) = czmat(:, :, ik) + cmat2(:, :)
      enddo
      czmat(:, :, ik) = czmat(:, :, ik)/count(kptsym(:, ir) .eq. ik)
    enddo

    return
  end subroutine sitesym_symmetrize_zmatrix