wham_get_eig_deleig_TB_conv Subroutine

  1. wan_ham.F90
  2. w90_wan_ham
  3. wham_get_eig_deleig_TB_conv

public subroutine wham_get_eig_deleig_TB_conv(kpt, eig, del_eig, delHH, UU)

Uses

  • proc~~wham_get_eig_deleig_tb_conv~~UsesGraph proc~wham_get_eig_deleig_tb_conv wham_get_eig_deleig_TB_conv module~w90_postw90_common w90_postw90_common proc~wham_get_eig_deleig_tb_conv->module~w90_postw90_common module~w90_get_oper w90_get_oper proc~wham_get_eig_deleig_tb_conv->module~w90_get_oper module~w90_utility w90_utility proc~wham_get_eig_deleig_tb_conv->module~w90_utility module~w90_parameters w90_parameters proc~wham_get_eig_deleig_tb_conv->module~w90_parameters module~w90_comms w90_comms module~w90_postw90_common->module~w90_comms module~w90_constants w90_constants module~w90_postw90_common->module~w90_constants module~w90_get_oper->module~w90_constants module~w90_utility->module~w90_constants module~w90_io w90_io module~w90_parameters->module~w90_io module~w90_parameters->module~w90_constants module~w90_io->module~w90_constants module~w90_comms->module~w90_io module~w90_comms->module~w90_constants

Given a k point, this function returns eigenvalues E and derivatives of the eigenvalues dE/dk_a, using wham_get_deleig_a

Arguments

Type IntentOptional AttributesName
real(kind=dp), intent(in), dimension(3):: kpt

the three coordinates of the k point vector (in relative coordinates)
real(kind=dp), intent(in) :: eig(num_wann)
real(kind=dp), intent(out) :: del_eig(num_wann,3)
complex(kind=dp), intent(in), dimension(:, :, :):: delHH

the delHH matrix (derivative of H) at kpt
complex(kind=dp), intent(in), dimension(:, :):: UU

the rotation matrix that gives the eigenvectors of HH

Called by

proc~~wham_get_eig_deleig_tb_conv~~CalledByGraph proc~wham_get_eig_deleig_tb_conv wham_get_eig_deleig_TB_conv proc~berry_get_sc_klist berry_get_sc_klist proc~berry_get_sc_klist->proc~wham_get_eig_deleig_tb_conv proc~berry_main berry_main proc~berry_main->proc~berry_get_sc_klist

Contents

Source Code

wham_get_eig_deleig_TB_conv

Source Code

  subroutine wham_get_eig_deleig_TB_conv(kpt, eig, del_eig, delHH, UU)
    ! modified version of wham_get_eig_deleig for the TB convention
    ! avoids recalculating delHH and UU, works with input values

    !! Given a k point, this function returns eigenvalues E and
    !! derivatives of the eigenvalues dE/dk_a, using wham_get_deleig_a
    !
    use w90_parameters, only: num_wann
    use w90_get_oper, only: HH_R, get_HH_R
    use w90_postw90_common, only: pw90common_fourier_R_to_k
    use w90_utility, only: utility_diagonalize

    real(kind=dp), dimension(3), intent(in)         :: kpt
    !! the three coordinates of the k point vector (in relative coordinates)
    real(kind=dp), intent(out)                      :: del_eig(num_wann, 3)
    real(kind=dp), intent(in)                      :: eig(num_wann)
    complex(kind=dp), dimension(:, :, :), intent(in) :: delHH
    !! the delHH matrix (derivative of H) at kpt
    complex(kind=dp), dimension(:, :), intent(in)   :: UU
    !! the rotation matrix that gives the eigenvectors of HH

    call wham_get_deleig_a(del_eig(:, 1), eig, delHH(:, :, 1), UU)
    call wham_get_deleig_a(del_eig(:, 2), eig, delHH(:, :, 2), UU)
    call wham_get_deleig_a(del_eig(:, 3), eig, delHH(:, :, 3), UU)

  end subroutine wham_get_eig_deleig_TB_conv