spin_get_S Subroutine

public subroutine spin_get_S(kpt, S, num_wann, ws_region, wannier_data, real_lattice, mp_grid, ws_distance, HH_R, SS_R, wigner_seitz, error, comm)

Uses

  • proc~~spin_get_s~~UsesGraph proc~spin_get_s spin_get_S module~w90_comms w90_comms proc~spin_get_s->module~w90_comms module~w90_constants w90_constants proc~spin_get_s->module~w90_constants module~w90_postw90_common w90_postw90_common proc~spin_get_s->module~w90_postw90_common module~w90_postw90_types w90_postw90_types proc~spin_get_s->module~w90_postw90_types module~w90_types w90_types proc~spin_get_s->module~w90_types module~w90_utility w90_utility proc~spin_get_s->module~w90_utility module~w90_comms->module~w90_constants module~w90_error_base w90_error_base module~w90_comms->module~w90_error_base module~w90_postw90_common->module~w90_constants module~w90_error w90_error module~w90_postw90_common->module~w90_error module~w90_postw90_types->module~w90_comms module~w90_postw90_types->module~w90_constants module~w90_types->module~w90_constants module~w90_utility->module~w90_comms module~w90_utility->module~w90_constants module~w90_error->module~w90_comms module~w90_error->module~w90_error_base

Arguments

Type IntentOptional Attributes Name
real(kind=dp), intent(in) :: kpt(3)
real(kind=dp), intent(out) :: S(num_wann,3)
integer, intent(in) :: num_wann
type(ws_region_type), intent(in) :: ws_region
type(wannier_data_type), intent(in) :: wannier_data
real(kind=dp), intent(in) :: real_lattice(3,3)
integer, intent(in) :: mp_grid(3)
type(ws_distance_type), intent(inout) :: ws_distance
complex(kind=dp), intent(inout), allocatable :: HH_R(:,:,:)
complex(kind=dp), intent(inout), allocatable :: SS_R(:,:,:,:)
type(wigner_seitz_type), intent(in) :: wigner_seitz
type(w90_error_type), intent(out), allocatable :: error
type(w90_comm_type), intent(in) :: comm

Calls

proc~~spin_get_s~~CallsGraph proc~spin_get_s spin_get_S proc~pw90common_fourier_r_to_k pw90common_fourier_R_to_k proc~spin_get_s->proc~pw90common_fourier_r_to_k proc~utility_diagonalize utility_diagonalize proc~spin_get_s->proc~utility_diagonalize proc~utility_rotate_diag utility_rotate_diag proc~spin_get_s->proc~utility_rotate_diag proc~set_error_fatal set_error_fatal proc~utility_diagonalize->proc~set_error_fatal zhpevx zhpevx proc~utility_diagonalize->zhpevx proc~utility_matmul_diag utility_matmul_diag proc~utility_rotate_diag->proc~utility_matmul_diag proc~utility_zgemm_new utility_zgemm_new proc~utility_rotate_diag->proc~utility_zgemm_new proc~comms_sync_error comms_sync_error proc~set_error_fatal->proc~comms_sync_error proc~set_base_error set_base_error proc~set_error_fatal->proc~set_base_error zgemm zgemm proc~utility_zgemm_new->zgemm

Called by

proc~~spin_get_s~~CalledByGraph proc~spin_get_s spin_get_S proc~gyrotropic_get_k_list gyrotropic_get_k_list proc~gyrotropic_get_k_list->proc~spin_get_s proc~gyrotropic_main gyrotropic_main proc~gyrotropic_main->proc~gyrotropic_get_k_list program~postw90 postw90 program~postw90->proc~gyrotropic_main

Source Code

  subroutine spin_get_S(kpt, S, num_wann, ws_region, wannier_data, real_lattice, mp_grid, &
                        ws_distance, HH_R, SS_R, wigner_seitz, error, comm)
    !================================================!
    !
    ! Computes <psi_{nk}^(H)|S|psi_{nk}^(H)> (n=1,...,num_wann)
    ! where S = (S_x,S_y,S_z) is the vector of Pauli matrices
    !
    !================================================ !

    use w90_constants, only: dp
    use w90_utility, only: utility_diagonalize, utility_rotate_diag
    use w90_types, only: print_output_type, wannier_data_type, ws_region_type, &
                         ws_distance_type
    use w90_postw90_common, only: pw90common_fourier_R_to_k
    use w90_postw90_types, only: wigner_seitz_type
    use w90_comms, only: w90_comm_type

    ! 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) :: mp_grid(3)
    integer, intent(in) :: num_wann

    real(kind=dp), intent(in)  :: kpt(3)
    real(kind=dp), intent(in) :: real_lattice(3, 3)
    real(kind=dp), intent(out) :: S(num_wann, 3)

    complex(kind=dp), allocatable, intent(inout) :: HH_R(:, :, :) !  <0n|r|Rm>
    complex(kind=dp), allocatable, intent(inout) :: SS_R(:, :, :, :) ! <0n|sigma_x,y,z|Rm>

    ! local variables
    ! Physics
    complex(kind=dp), allocatable :: HH(:, :)
    complex(kind=dp), allocatable :: UU(:, :)
    complex(kind=dp), allocatable :: SS(:, :, :)
    real(kind=dp)                 :: eig(num_wann)

    ! Misc/Dummy
    integer :: i

    allocate (HH(num_wann, num_wann))
    allocate (UU(num_wann, num_wann))
    allocate (SS(num_wann, num_wann, 3))

    call pw90common_fourier_R_to_k(ws_region, wannier_data, ws_distance, wigner_seitz, HH, HH_R, &
                                   kpt, real_lattice, mp_grid, 0, num_wann, error, comm)
    if (allocated(error)) return

    call utility_diagonalize(HH, num_wann, eig, UU, error, comm)
    if (allocated(error)) return

    do i = 1, 3
      call pw90common_fourier_R_to_k(ws_region, wannier_data, ws_distance, wigner_seitz, &
                                     SS(:, :, i), SS_R(:, :, :, i), kpt, real_lattice, mp_grid, &
                                     0, num_wann, error, comm)
      if (allocated(error)) return

      S(:, i) = real(utility_rotate_diag(SS(:, :, i), UU, num_wann), dp)
    end do

  end subroutine spin_get_S