berry_get_imf_klist Subroutine

public subroutine berry_get_imf_klist(dis_manifold, fermi_energy_list, kpt_latt, ws_region, print_output, wannier_data, ws_distance, wigner_seitz, AA_R, BB_R, CC_R, HH_R, u_matrix, v_matrix, eigval, kpt, real_lattice, imf_k_list, scissors_shift, mp_grid, num_bands, num_kpts, num_wann, num_valence_bands, effective_model, have_disentangled, seedname, stdout, timer, error, comm, occ, ladpt)

Uses

  • proc~~berry_get_imf_klist~~UsesGraph proc~berry_get_imf_klist berry_get_imf_klist module~w90_comms w90_comms proc~berry_get_imf_klist->module~w90_comms module~w90_postw90_types w90_postw90_types proc~berry_get_imf_klist->module~w90_postw90_types module~w90_types w90_types proc~berry_get_imf_klist->module~w90_types module~w90_constants w90_constants module~w90_comms->module~w90_constants module~w90_error_base w90_error_base module~w90_comms->module~w90_error_base module~w90_postw90_types->module~w90_comms module~w90_postw90_types->module~w90_constants module~w90_types->module~w90_constants

Calculates the Berry curvature traced over the occupied states, -2Im[f(k)] [Eq.33 CTVR06, Eq.6 LVTS12] for a list of Fermi energies, and stores it in axial-vector form

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(inout), allocatable :: AA_R(:,:,:,:)
complex(kind=dp), intent(inout), allocatable :: BB_R(:,:,:,:)
complex(kind=dp), intent(inout), allocatable :: CC_R(:,:,:,:,:)
complex(kind=dp), intent(inout), allocatable :: HH_R(:,:,:)
complex(kind=dp), intent(in) :: u_matrix(:,:,:)
complex(kind=dp), intent(in) :: v_matrix(:,:,:)
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(out) :: imf_k_list(:,:,:)
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(:)
logical, intent(in), optional :: ladpt(:)

Calls

proc~~berry_get_imf_klist~~CallsGraph proc~berry_get_imf_klist berry_get_imf_klist proc~berry_get_imfgh_klist berry_get_imfgh_klist proc~berry_get_imf_klist->proc~berry_get_imfgh_klist proc~pw90common_fourier_r_to_k pw90common_fourier_R_to_k proc~berry_get_imfgh_klist->proc~pw90common_fourier_r_to_k proc~pw90common_fourier_r_to_k_vec pw90common_fourier_R_to_k_vec proc~berry_get_imfgh_klist->proc~pw90common_fourier_r_to_k_vec proc~utility_im_tr_prod utility_im_tr_prod proc~berry_get_imfgh_klist->proc~utility_im_tr_prod proc~utility_re_tr_prod utility_re_tr_prod proc~berry_get_imfgh_klist->proc~utility_re_tr_prod proc~utility_zgemm_new utility_zgemm_new proc~berry_get_imfgh_klist->proc~utility_zgemm_new proc~wham_get_eig_uu_hh_jjlist wham_get_eig_UU_HH_JJlist proc~berry_get_imfgh_klist->proc~wham_get_eig_uu_hh_jjlist proc~wham_get_occ_mat_list wham_get_occ_mat_list proc~berry_get_imfgh_klist->proc~wham_get_occ_mat_list zgemm zgemm proc~utility_zgemm_new->zgemm 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 proc~pw90common_get_occ pw90common_get_occ proc~wham_get_occ_mat_list->proc~pw90common_get_occ proc~set_error_input set_error_input proc~wham_get_occ_mat_list->proc~set_error_input proc~get_hh_r->proc~set_error_input 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~comms_sync_error comms_sync_error proc~set_error_input->proc~comms_sync_error proc~set_base_error set_base_error proc~set_error_input->proc~set_base_error 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~set_error_fatal->proc~comms_sync_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~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

Called by

proc~~berry_get_imf_klist~~CalledByGraph proc~berry_get_imf_klist berry_get_imf_klist proc~berry_main berry_main 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_imf_klist proc~k_path k_path proc~k_path->proc~berry_get_imf_klist proc~k_slice k_slice 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 berry_get_imf_klist(dis_manifold, fermi_energy_list, kpt_latt, ws_region, &
                                 print_output, wannier_data, ws_distance, wigner_seitz, AA_R, &
                                 BB_R, CC_R, HH_R, u_matrix, v_matrix, eigval, kpt, real_lattice, &
                                 imf_k_list, scissors_shift, mp_grid, num_bands, num_kpts, &
                                 num_wann, num_valence_bands, effective_model, have_disentangled, &
                                 seedname, stdout, timer, error, comm, occ, ladpt)
    !================================================!
    !
    !! Calculates the Berry curvature traced over the occupied
    !! states, -2Im[f(k)] [Eq.33 CTVR06, Eq.6 LVTS12] for a list
    !! of Fermi energies, and stores it in axial-vector form
    !
    !================================================!

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

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

    complex(kind=dp), intent(in) :: u_matrix(:, :, :), v_matrix(:, :, :)
    complex(kind=dp), allocatable, intent(inout) :: AA_R(:, :, :, :) ! <0n|r|Rm>
    complex(kind=dp), allocatable, intent(inout) :: BB_R(:, :, :, :) ! <0|H(r-R)|R>
    complex(kind=dp), allocatable, intent(inout) :: CC_R(:, :, :, :, :) ! <0|r_alpha.H(r-R)_beta|R>
    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

    real(kind=dp), intent(in), optional :: occ(:)
    logical, intent(in), optional :: ladpt(:)

    ! local variables
    integer :: fermi_n

    fermi_n = 0
    if (allocated(fermi_energy_list)) fermi_n = size(fermi_energy_list)
    if (present(occ)) then
      call berry_get_imfgh_klist(dis_manifold, fermi_energy_list, kpt_latt, ws_region, print_output, &
                                 wannier_data, ws_distance, wigner_seitz, AA_R, BB_R, CC_R, HH_R, u_matrix, &
                                 v_matrix, eigval, kpt, real_lattice, scissors_shift, mp_grid, &
                                 fermi_n, num_bands, num_kpts, num_wann, num_valence_bands, &
                                 effective_model, have_disentangled, seedname, &
                                 stdout, timer, error, comm, imf_k_list, occ=occ)
      if (allocated(error)) return

    else
      if (present(ladpt)) then
        call berry_get_imfgh_klist(dis_manifold, fermi_energy_list, kpt_latt, ws_region, print_output, &
                                   wannier_data, ws_distance, wigner_seitz, AA_R, BB_R, CC_R, HH_R, &
                                   u_matrix, v_matrix, eigval, kpt, real_lattice, scissors_shift, &
                                   mp_grid, fermi_n, num_bands, num_kpts, num_wann, &
                                   num_valence_bands, effective_model, have_disentangled, &
                                   seedname, stdout, timer, error, comm, imf_k_list, ladpt=ladpt)
        if (allocated(error)) return

      else
        call berry_get_imfgh_klist(dis_manifold, fermi_energy_list, kpt_latt, ws_region, print_output, &
                                   wannier_data, ws_distance, wigner_seitz, AA_R, BB_R, CC_R, HH_R, &
                                   u_matrix, v_matrix, eigval, kpt, real_lattice, scissors_shift, &
                                   mp_grid, fermi_n, num_bands, num_kpts, num_wann, &
                                   num_valence_bands, effective_model, have_disentangled, &
                                   seedname, stdout, timer, error, comm, imf_k_list)
        if (allocated(error)) return

      end if
    end if

  end subroutine berry_get_imf_klist