wham_get_eig_UU_HH_JJlist Subroutine

public subroutine wham_get_eig_UU_HH_JJlist(dis_manifold, fermi_energy_list, kpt_latt, ws_region, print_output, wannier_data, ws_distance, wigner_seitz, HH, HH_R, JJm_list, JJp_list, u_matrix, UU, v_matrix, eig, eigval, kpt, real_lattice, scissors_shift, mp_grid, num_bands, num_kpts, num_wann, num_valence_bands, effective_model, have_disentangled, seedname, stdout, timer, error, comm, occ)

Uses

  • proc~~wham_get_eig_uu_hh_jjlist~~UsesGraph proc~wham_get_eig_uu_hh_jjlist wham_get_eig_UU_HH_JJlist module~w90_comms w90_comms proc~wham_get_eig_uu_hh_jjlist->module~w90_comms module~w90_constants w90_constants proc~wham_get_eig_uu_hh_jjlist->module~w90_constants module~w90_get_oper w90_get_oper proc~wham_get_eig_uu_hh_jjlist->module~w90_get_oper module~w90_postw90_common w90_postw90_common proc~wham_get_eig_uu_hh_jjlist->module~w90_postw90_common module~w90_postw90_types w90_postw90_types proc~wham_get_eig_uu_hh_jjlist->module~w90_postw90_types module~w90_types w90_types proc~wham_get_eig_uu_hh_jjlist->module~w90_types module~w90_utility w90_utility proc~wham_get_eig_uu_hh_jjlist->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_get_oper->module~w90_comms module~w90_get_oper->module~w90_constants module~w90_error w90_error module~w90_get_oper->module~w90_error module~w90_io w90_io module~w90_get_oper->module~w90_io module~w90_postw90_common->module~w90_constants 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 module~w90_io->module~w90_constants

Wrapper routine used to reduce number of Fourier calls

Arguments

Type IntentOptional Attributes Name
type(dis_manifold_type), intent(in) :: dis_manifold
real(kind=dp), intent(in), allocatable :: fermi_energy_list(:)
real(kind=dp), intent(in) :: kpt_latt(:,:)
type(ws_region_type), intent(in) :: ws_region
type(print_output_type), intent(in) :: print_output
type(wannier_data_type), intent(in) :: wannier_data
type(ws_distance_type), intent(inout) :: ws_distance
type(wigner_seitz_type), intent(inout) :: wigner_seitz
complex(kind=dp), intent(out) :: HH(:,:)
complex(kind=dp), intent(inout), allocatable :: HH_R(:,:,:)
complex(kind=dp), intent(out) :: JJm_list(:,:,:,:)
complex(kind=dp), intent(out) :: JJp_list(:,:,:,:)
complex(kind=dp), intent(in) :: u_matrix(:,:,:)
complex(kind=dp), intent(out) :: UU(:,:)
complex(kind=dp), intent(in) :: v_matrix(:,:,:)
real(kind=dp), intent(out) :: eig(:)
real(kind=dp), intent(in) :: eigval(:,:)
real(kind=dp), intent(in) :: kpt(3)
real(kind=dp), intent(in) :: real_lattice(3,3)
real(kind=dp), intent(in) :: scissors_shift
integer, intent(in) :: mp_grid(3)
integer, intent(in) :: num_bands
integer, intent(in) :: num_kpts
integer, intent(in) :: num_wann
integer, intent(in) :: num_valence_bands
logical, intent(in) :: effective_model
logical, intent(in) :: have_disentangled
character(len=50), intent(in) :: seedname
integer, intent(in) :: stdout
type(timer_list_type), intent(inout) :: timer
type(w90_error_type), intent(out), allocatable :: error
type(w90_comm_type), intent(in) :: comm
real(kind=dp), intent(in), optional :: occ(:)

Calls

proc~~wham_get_eig_uu_hh_jjlist~~CallsGraph proc~wham_get_eig_uu_hh_jjlist wham_get_eig_UU_HH_JJlist proc~get_hh_r get_HH_R proc~wham_get_eig_uu_hh_jjlist->proc~get_hh_r proc~pw90common_fourier_r_to_k_new pw90common_fourier_R_to_k_new proc~wham_get_eig_uu_hh_jjlist->proc~pw90common_fourier_r_to_k_new proc~utility_diagonalize utility_diagonalize proc~wham_get_eig_uu_hh_jjlist->proc~utility_diagonalize proc~wham_get_jjp_jjm_list wham_get_JJp_JJm_list proc~wham_get_eig_uu_hh_jjlist->proc~wham_get_jjp_jjm_list interface~comms_bcast comms_bcast proc~get_hh_r->interface~comms_bcast proc~fourier_q_to_r fourier_q_to_R proc~get_hh_r->proc~fourier_q_to_r proc~get_win_min get_win_min proc~get_hh_r->proc~get_win_min proc~io_stopwatch_start io_stopwatch_start proc~get_hh_r->proc~io_stopwatch_start proc~io_stopwatch_stop io_stopwatch_stop proc~get_hh_r->proc~io_stopwatch_stop proc~mpirank mpirank proc~get_hh_r->proc~mpirank proc~operator_wigner_setup operator_wigner_setup proc~get_hh_r->proc~operator_wigner_setup proc~set_error_fatal set_error_fatal proc~get_hh_r->proc~set_error_fatal proc~set_error_file set_error_file proc~get_hh_r->proc~set_error_file proc~set_error_input set_error_input proc~get_hh_r->proc~set_error_input proc~utility_diagonalize->proc~set_error_fatal zhpevx zhpevx proc~utility_diagonalize->zhpevx proc~utility_rotate_new utility_rotate_new proc~wham_get_jjp_jjm_list->proc~utility_rotate_new proc~comms_bcast_char comms_bcast_char interface~comms_bcast->proc~comms_bcast_char proc~comms_bcast_cmplx comms_bcast_cmplx interface~comms_bcast->proc~comms_bcast_cmplx proc~comms_bcast_int comms_bcast_int interface~comms_bcast->proc~comms_bcast_int proc~comms_bcast_logical comms_bcast_logical interface~comms_bcast->proc~comms_bcast_logical proc~comms_bcast_real comms_bcast_real interface~comms_bcast->proc~comms_bcast_real 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 proc~set_error_file->proc~comms_sync_error proc~set_error_file->proc~set_base_error proc~set_error_input->proc~comms_sync_error proc~set_error_input->proc~set_base_error proc~utility_zgemm_new utility_zgemm_new proc~utility_rotate_new->proc~utility_zgemm_new proc~comms_bcast_char->proc~comms_sync_error proc~comms_no_sync_bcast_char comms_no_sync_bcast_char proc~comms_bcast_char->proc~comms_no_sync_bcast_char proc~comms_bcast_cmplx->proc~comms_sync_error proc~comms_no_sync_bcast_cmplx comms_no_sync_bcast_cmplx proc~comms_bcast_cmplx->proc~comms_no_sync_bcast_cmplx proc~comms_bcast_int->proc~comms_sync_error proc~comms_no_sync_bcast_int comms_no_sync_bcast_int proc~comms_bcast_int->proc~comms_no_sync_bcast_int proc~comms_bcast_logical->proc~comms_sync_error proc~comms_no_sync_bcast_logical comms_no_sync_bcast_logical proc~comms_bcast_logical->proc~comms_no_sync_bcast_logical proc~comms_bcast_real->proc~comms_sync_error proc~comms_no_sync_bcast_real comms_no_sync_bcast_real proc~comms_bcast_real->proc~comms_no_sync_bcast_real zgemm zgemm proc~utility_zgemm_new->zgemm

Called by

proc~~wham_get_eig_uu_hh_jjlist~~CalledByGraph proc~wham_get_eig_uu_hh_jjlist wham_get_eig_UU_HH_JJlist proc~berry_get_imfgh_klist berry_get_imfgh_klist proc~berry_get_imfgh_klist->proc~wham_get_eig_uu_hh_jjlist proc~berry_get_imf_klist berry_get_imf_klist proc~berry_get_imf_klist->proc~berry_get_imfgh_klist proc~berry_main berry_main proc~berry_main->proc~berry_get_imfgh_klist proc~berry_main->proc~berry_get_imf_klist proc~gyrotropic_get_k_list gyrotropic_get_k_list proc~gyrotropic_get_k_list->proc~berry_get_imfgh_klist proc~gyrotropic_get_k_list->proc~berry_get_imf_klist proc~k_path k_path proc~k_path->proc~berry_get_imfgh_klist proc~k_path->proc~berry_get_imf_klist proc~k_slice k_slice proc~k_slice->proc~berry_get_imfgh_klist proc~k_slice->proc~berry_get_imf_klist proc~gyrotropic_main gyrotropic_main proc~gyrotropic_main->proc~gyrotropic_get_k_list program~postw90 postw90 program~postw90->proc~berry_main program~postw90->proc~k_path program~postw90->proc~k_slice program~postw90->proc~gyrotropic_main

Source Code

  subroutine wham_get_eig_UU_HH_JJlist(dis_manifold, fermi_energy_list, kpt_latt, ws_region, &
                                       print_output, wannier_data, ws_distance, wigner_seitz, HH, &
                                       HH_R, JJm_list, JJp_list, u_matrix, UU, v_matrix, eig, &
                                       eigval, kpt, real_lattice, scissors_shift, mp_grid, &
                                       num_bands, num_kpts, num_wann, num_valence_bands, &
                                       effective_model, have_disentangled, seedname, stdout, &
                                       timer, error, comm, occ)
    !================================================!
    !
    !! Wrapper routine used to reduce number of Fourier calls
    !    Added the optional occ parameter
    !
    !================================================!

    use w90_constants, only: dp
    use w90_postw90_common, only: pw90common_fourier_R_to_k_new_second_d, &
                                  pw90common_fourier_R_to_k_new
    use w90_get_oper, only: get_HH_R
    use w90_utility, only: utility_diagonalize
    use w90_types, only: print_output_type, wannier_data_type, dis_manifold_type, &
                         ws_region_type, ws_distance_type, timer_list_type
    use w90_comms, only: w90_comm_type, mpirank
    use w90_postw90_types, only: wigner_seitz_type

    implicit none

    ! arguments
    type(dis_manifold_type), intent(in) :: dis_manifold
    real(kind=dp), allocatable, intent(in) :: fermi_energy_list(:)
    real(kind=dp), intent(in) :: kpt_latt(:, :)
    type(print_output_type), intent(in) :: print_output
    type(ws_region_type), intent(in) :: ws_region
    type(w90_comm_type), intent(in) :: comm
    type(wannier_data_type), intent(in) :: wannier_data
    type(wigner_seitz_type), intent(inout) :: wigner_seitz
    type(ws_distance_type), intent(inout) :: ws_distance
    type(timer_list_type), intent(inout) :: timer
    type(w90_error_type), allocatable, intent(out) :: error

    integer, intent(in) :: num_wann, num_kpts, num_bands, num_valence_bands
    integer, intent(in) :: mp_grid(3)
    integer, intent(in) :: stdout

    real(kind=dp), intent(in) :: kpt(3), real_lattice(3, 3)
    real(kind=dp), intent(out) :: eig(:)
    real(kind=dp), intent(in) :: eigval(:, :)
    real(kind=dp), intent(in) :: scissors_shift
    real(kind=dp), intent(in), optional :: occ(:)

    complex(kind=dp), intent(out) :: UU(:, :)
    complex(kind=dp), intent(out) :: HH(:, :)
    complex(kind=dp), intent(out) :: JJp_list(:, :, :, :)
    complex(kind=dp), intent(out) :: JJm_list(:, :, :, :)
    complex(kind=dp), intent(in) :: u_matrix(:, :, :), v_matrix(:, :, :)
    complex(kind=dp), allocatable, intent(inout) :: HH_R(:, :, :) !  <0n|r|Rm>

    character(len=50), intent(in) :: seedname
    logical, intent(in) :: have_disentangled
    logical, intent(in) :: effective_model

    ! local variables
    integer                       :: i
    complex(kind=dp), allocatable :: delHH(:, :, :)

    call get_HH_R(dis_manifold, kpt_latt, print_output, wigner_seitz, HH_R, u_matrix, v_matrix, &
                  eigval, real_lattice, scissors_shift, num_bands, num_kpts, num_wann, &
                  num_valence_bands, effective_model, have_disentangled, seedname, ws_distance, ws_region, &
                  stdout, timer, error, comm)
    if (allocated(error)) return

    allocate (delHH(num_wann, num_wann, 3))
    call pw90common_fourier_R_to_k_new(ws_region, wannier_data, ws_distance, wigner_seitz, HH_R, &
                                       kpt, real_lattice, mp_grid, num_wann, error, comm, OO=HH, &
                                       OO_dx=delHH(:, :, 1), OO_dy=delHH(:, :, 2), &
                                       OO_dz=delHH(:, :, 3))
    if (allocated(error)) return

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

    do i = 1, 3
      if (present(occ)) then
        call wham_get_JJp_JJm_list(delHH(:, :, i), UU, eig, JJp_list(:, :, :, i), &
                                   JJm_list(:, :, :, i), num_wann, fermi_energy_list, occ=occ)
      else
        call wham_get_JJp_JJm_list(delHH(:, :, i), UU, eig, JJp_list(:, :, :, i), &
                                   JJm_list(:, :, :, i), num_wann, fermi_energy_list)
      end if
    end do

  end subroutine wham_get_eig_UU_HH_JJlist